smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc(I)c1C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000000656846 193874935 /nfs/dbraw/zinc/87/49/35/193874935.db2.gz DZARLTOBERJNDO-UHFFFAOYSA-N 0 0 426.283 3.479 50 30 IGEARN CCOC(=O)COc1ccccc1[C@@H]1C2=C(NC(C)=C1C(=O)OC)c1ccccc1C2=O ZINC000006194876 193890390 /nfs/dbraw/zinc/89/03/90/193890390.db2.gz PGIHYXXOMBJZPD-NRFANRHFSA-N 0 0 433.460 3.370 50 30 IGEARN Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000009060810 132301655 /nfs/dbraw/zinc/30/16/55/132301655.db2.gz KRFXMXWUVGYJBB-UHFFFAOYSA-N 0 0 439.519 3.242 50 30 IGEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC ZINC000009260006 518314996 /nfs/dbraw/zinc/31/49/96/518314996.db2.gz JLTGQVCEUPNZTI-LFIBNONCSA-N 0 0 434.901 3.019 50 30 IGEARN C=C(C)CN(CC)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)C1 ZINC000243893769 518595503 /nfs/dbraw/zinc/59/55/03/518595503.db2.gz AUDXYKSANFHKML-RBUKOAKNSA-N 0 0 439.556 3.103 50 30 IGEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@H](CO)CCSC)c(C)c2cc1Cl ZINC000012895469 518611756 /nfs/dbraw/zinc/61/17/56/518611756.db2.gz JURDUJOCWVUXFE-AWEZNQCLSA-N 0 0 439.961 3.482 50 30 IGEARN C=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COc1ccccc1 ZINC000036159419 518800430 /nfs/dbraw/zinc/80/04/30/518800430.db2.gz SQTXOHKJSBOFLH-INIZCTEOSA-N 0 0 425.554 3.291 50 30 IGEARN C=CCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1O ZINC000020765304 518932585 /nfs/dbraw/zinc/93/25/85/518932585.db2.gz VUFVFIZSYUUYHU-UHFFFAOYSA-N 0 0 439.537 3.392 50 30 IGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923911 518972611 /nfs/dbraw/zinc/97/26/11/518972611.db2.gz DZYNDFAGIGOXCH-LJQANCHMSA-N 0 0 432.498 3.465 50 30 IGEARN C=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccc(F)cc3F)CC2)nc2cccnc21 ZINC000064579391 519153952 /nfs/dbraw/zinc/15/39/52/519153952.db2.gz PQDDYSXZDKZFIR-UHFFFAOYSA-N 0 0 440.454 3.046 50 30 IGEARN C=CCn1c(=O)c(N2CCC(NC(=O)Nc3cccc(Cl)c3)CC2)nc2cccnc21 ZINC000064579419 519155283 /nfs/dbraw/zinc/15/52/83/519155283.db2.gz BBMSTVUWSKJYCH-UHFFFAOYSA-N 0 0 438.919 3.421 50 30 IGEARN C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000021999571 519230576 /nfs/dbraw/zinc/23/05/76/519230576.db2.gz VOQHDYVZVIQUER-OAHLLOKOSA-N 0 0 434.587 3.094 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2nc(C)cs2)c1C ZINC000021807318 519271836 /nfs/dbraw/zinc/27/18/36/519271836.db2.gz VYXNBAFDMPBXGA-UHFFFAOYSA-N 0 0 434.525 3.389 50 30 IGEARN CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035894738 519739914 /nfs/dbraw/zinc/73/99/14/519739914.db2.gz XQKVECVBYSKLMO-NFBKMPQASA-N 0 0 433.512 3.106 50 30 IGEARN CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035894740 519741242 /nfs/dbraw/zinc/74/12/42/519741242.db2.gz XQKVECVBYSKLMO-NZQKXSOJSA-N 0 0 433.512 3.106 50 30 IGEARN CCCCCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000001883611 520049151 /nfs/dbraw/zinc/04/91/51/520049151.db2.gz LILXQSRPKDSWNN-HYARGMPZSA-N 0 0 441.492 3.138 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000035880440 520211645 /nfs/dbraw/zinc/21/16/45/520211645.db2.gz URANUTUBYNJBMT-YFZFPPMRSA-N 0 0 440.540 3.319 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000035898392 520212298 /nfs/dbraw/zinc/21/22/98/520212298.db2.gz YVIYASXQOCHWKN-LLSQANQASA-N 0 0 442.468 3.161 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000000816011 520794442 /nfs/dbraw/zinc/79/44/42/520794442.db2.gz TVOSLVCDHBODFG-LJQANCHMSA-N 0 0 431.330 3.276 50 30 IGEARN CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1cccc(C#N)c1 ZINC000020932454 520901289 /nfs/dbraw/zinc/90/12/89/520901289.db2.gz USPSDFBZJFBVHG-FQEVSTJZSA-N 0 0 437.496 3.067 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1OC ZINC000012413012 521089734 /nfs/dbraw/zinc/08/97/34/521089734.db2.gz MWLRCCCTLRNUCD-BSRJHKFKSA-N 0 0 449.503 3.497 50 30 IGEARN CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2 ZINC000082059605 521369507 /nfs/dbraw/zinc/36/95/07/521369507.db2.gz ONLPJGMXXNUEHT-UHFFFAOYSA-N 0 0 431.489 3.170 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccccc3OC)S2)cc1 ZINC000100570228 521508424 /nfs/dbraw/zinc/50/84/24/521508424.db2.gz REUMFCBFJIDDKJ-IPVOUAOMSA-N 0 0 441.509 3.462 50 30 IGEARN CCOC(=O)c1sc(NC(=O)Cn2c(=N)sc3ccccc32)c(C(=O)OCC)c1C ZINC000012632381 521613072 /nfs/dbraw/zinc/61/30/72/521613072.db2.gz IJBSWGSYHLDDFN-UHFFFAOYSA-O 0 0 448.546 3.133 50 30 IGEARN COc1cc(/C=C\C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCC#N ZINC000035681420 521979257 /nfs/dbraw/zinc/97/92/57/521979257.db2.gz NPGSFMLCNPQXEI-CLTKARDFSA-N 0 0 446.362 3.114 50 30 IGEARN COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3Cl)C2=O)cc1 ZINC000013574321 522079182 /nfs/dbraw/zinc/07/91/82/522079182.db2.gz AKZIFFFXAHDRRZ-MRXNPFEDSA-N 0 0 442.884 3.250 50 30 IGEARN COC(=O)c1ccn(CSc2nnc(C(F)(F)F)n2/N=C/c2sccc2C)n1 ZINC000002733118 522295141 /nfs/dbraw/zinc/29/51/41/522295141.db2.gz FGIDJZDDRKPJHG-FBCYGCLPSA-N 0 0 430.437 3.282 50 30 IGEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)N2NN=NC2=N1 ZINC000002486336 522864276 /nfs/dbraw/zinc/86/42/76/522864276.db2.gz NLBXMQCNWFMSLD-MRXNPFEDSA-N 0 0 440.257 3.357 50 30 IGEARN COC(=O)[C@@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000012338587 523479599 /nfs/dbraw/zinc/47/95/99/523479599.db2.gz XKRRCTTYJBRXIT-GENGVREBSA-N 0 0 439.346 3.088 50 30 IGEARN COCCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(OC)c2)c1=O ZINC000002418834 523507370 /nfs/dbraw/zinc/50/73/70/523507370.db2.gz JXFSTXRUJNKKKL-VULFUBBASA-N 0 0 442.479 3.222 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1F ZINC000013693250 523555135 /nfs/dbraw/zinc/55/51/35/523555135.db2.gz MNZUHISZZJXJOH-HXUWFJFHSA-N 0 0 436.443 3.094 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000012468694 523573189 /nfs/dbraw/zinc/57/31/89/523573189.db2.gz WUQMOCJWYXPFOO-FQEVSTJZSA-N 0 0 447.447 3.285 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(O)c1 ZINC000013483052 523662756 /nfs/dbraw/zinc/66/27/56/523662756.db2.gz DXBGEEHCVDWSJQ-LPLGYCIKSA-N 0 0 439.508 3.491 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000002057147 523968742 /nfs/dbraw/zinc/96/87/42/523968742.db2.gz AITIWYSQIMPYEM-OAQYLSRUSA-N 0 0 429.513 3.497 50 30 IGEARN COC(=O)[C@]1(C#N)[C@@H]2C=Cc3cc(OC)ccc3N2[C@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009197209 524006479 /nfs/dbraw/zinc/00/64/79/524006479.db2.gz FROGISDDCMUVBR-JVNMPXIPSA-N 0 0 447.447 3.243 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000013690817 524108007 /nfs/dbraw/zinc/10/80/07/524108007.db2.gz GCRYYMMDJCPRKA-OAQYLSRUSA-N 0 0 432.480 3.219 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)ccc2O1 ZINC000013110730 524977651 /nfs/dbraw/zinc/97/76/51/524977651.db2.gz XVROKXSANWHAFJ-AOMKIAJQSA-N 0 0 444.491 3.270 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000013556612 525233474 /nfs/dbraw/zinc/23/34/74/525233474.db2.gz FLJYEPFQIVKZHB-FPTDNZKUSA-N 0 0 448.479 3.425 50 30 IGEARN C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccccc1F ZINC000013031437 525306702 /nfs/dbraw/zinc/30/67/02/525306702.db2.gz OURQUDZIHNSBPP-INIZCTEOSA-N 0 0 446.548 3.366 50 30 IGEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)c1C#N ZINC000012930653 525685838 /nfs/dbraw/zinc/68/58/38/525685838.db2.gz LYCBEQGKPDBODZ-OAHLLOKOSA-N 0 0 439.907 3.101 50 30 IGEARN COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000013554457 525926657 /nfs/dbraw/zinc/92/66/57/525926657.db2.gz GGSJWWGIRCWMOF-ZSBAHVMLSA-N 0 0 436.599 3.263 50 30 IGEARN Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(S(=O)(=O)/N=C3\CCCN3C)cc1)C2 ZINC000040134722 526177539 /nfs/dbraw/zinc/17/75/39/526177539.db2.gz RYDWMAMJKQFFPE-VKQKAZQBSA-N 0 0 429.567 3.463 50 30 IGEARN N#CCCN(C(=O)COC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(F)cc1 ZINC000012937970 526448816 /nfs/dbraw/zinc/44/88/16/526448816.db2.gz VSBPUFZGTWCQAS-UHFFFAOYSA-N 0 0 430.457 3.179 50 30 IGEARN N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1 ZINC000012769301 526462552 /nfs/dbraw/zinc/46/25/52/526462552.db2.gz VWMCJHNCCHTDIX-UHFFFAOYSA-N 0 0 444.513 3.317 50 30 IGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000009580867 526605746 /nfs/dbraw/zinc/60/57/46/526605746.db2.gz ZFVGKOYUKPDIAA-BKSSVATDSA-N 0 0 436.505 3.199 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(cccc4F)s3)CC2)cc1 ZINC000012846027 526680305 /nfs/dbraw/zinc/68/03/05/526680305.db2.gz FERUOBGVKMYYGU-UHFFFAOYSA-N 0 0 429.498 3.059 50 30 IGEARN N#Cc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)nc2)c1 ZINC000022832190 526717097 /nfs/dbraw/zinc/71/70/97/526717097.db2.gz LCCFRMQEAOYKJT-UHFFFAOYSA-N 0 0 430.873 3.029 50 30 IGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1 ZINC000022908163 526741837 /nfs/dbraw/zinc/74/18/37/526741837.db2.gz GXIGKOJOQYRYFG-OAQYLSRUSA-N 0 0 430.533 3.474 50 30 IGEARN NC(=O)COc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1 ZINC000001126699 526894097 /nfs/dbraw/zinc/89/40/97/526894097.db2.gz VJDYJABJKMEORE-QHCPKHFHSA-N 0 0 443.528 3.364 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000009972516 527024005 /nfs/dbraw/zinc/02/40/05/527024005.db2.gz XKMMENKHTMZVRY-OAHLLOKOSA-N 0 0 433.430 3.303 50 30 IGEARN O=C(CSCc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000009187195 527024786 /nfs/dbraw/zinc/02/47/86/527024786.db2.gz SWUUNGUHASVMSY-MYLWSRITSA-N 0 0 432.592 3.221 50 30 IGEARN Cn1c2nc(N=NC=CCc3ccccc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000002234116 527120105 /nfs/dbraw/zinc/12/01/05/527120105.db2.gz FQELSJOQVMLNPA-XCFSAEAASA-N 0 0 448.914 3.247 50 30 IGEARN O=C1c2ccc3c(c2O/C1=C\c1c(F)cccc1Cl)CN([C@@H]1CCS(=O)(=O)C1)CO3 ZINC000012442582 527124875 /nfs/dbraw/zinc/12/48/75/527124875.db2.gz PHTCRRFNWBDADO-ZUWLAJTLSA-N 0 0 449.887 3.434 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000013556134 527221510 /nfs/dbraw/zinc/22/15/10/527221510.db2.gz YIVKTDFKESXFNS-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299231 527228131 /nfs/dbraw/zinc/22/81/31/527228131.db2.gz CTKMAAWMUCIHRG-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN Cc1ncc(CN2CCN(CCC#N)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095472520 527258512 /nfs/dbraw/zinc/25/85/12/527258512.db2.gz DHBHNXPIUHSOCD-UHFFFAOYSA-N 0 0 446.507 3.170 50 30 IGEARN O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NCc2ccco2)CC1 ZINC000008694001 527283848 /nfs/dbraw/zinc/28/38/48/527283848.db2.gz DANLIXDJQJMOCH-UHFFFAOYSA-N 0 0 433.477 3.091 50 30 IGEARN O=c1cc(NN2C(=O)C[C@H](c3ccc(O)cc3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376897 527482993 /nfs/dbraw/zinc/48/29/93/527482993.db2.gz MXQSLVFCQFEEFO-GOSISDBHSA-N 0 0 442.475 3.493 50 30 IGEARN Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000060046855 527558737 /nfs/dbraw/zinc/55/87/37/527558737.db2.gz UQSOJGLVYNENMI-UHFFFAOYSA-N 0 0 428.133 3.198 50 30 IGEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000020025509 527672401 /nfs/dbraw/zinc/67/24/01/527672401.db2.gz BSPDAPBHVDEQSV-HXUWFJFHSA-N 0 0 426.900 3.251 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000000702716 555543180 /nfs/dbraw/zinc/54/31/80/555543180.db2.gz FGNDSBAYHWYTQB-FOIQADDNSA-N 0 0 427.453 3.363 50 30 IGEARN CCn1c(SCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(Cl)cc1 ZINC000009466470 555575709 /nfs/dbraw/zinc/57/57/09/555575709.db2.gz LIGDRCODXUPZKR-HXUWFJFHSA-N 0 0 449.964 3.308 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(OC(F)(F)F)cc2)C2=C(CCCC2=O)N1 ZINC000001148015 555654687 /nfs/dbraw/zinc/65/46/87/555654687.db2.gz XXDFXNYKLBYLIX-IBGZPJMESA-N 0 0 436.430 3.412 50 30 IGEARN O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1 ZINC000001197613 555677378 /nfs/dbraw/zinc/67/73/78/555677378.db2.gz AHOAKRHQEUBTFT-YTTILGKYSA-N 0 0 432.354 3.239 50 30 IGEARN C=CCN1C2=C(C(=O)N(CC(=O)NC3CCCCC3)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000034791853 555916335 /nfs/dbraw/zinc/91/63/35/555916335.db2.gz MPUWEBSIHFNCKA-OAQYLSRUSA-N 0 0 442.947 3.138 50 30 IGEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1 ZINC000003646375 555943675 /nfs/dbraw/zinc/94/36/75/555943675.db2.gz XPXPDAZQXWTUQW-QGZVFWFLSA-N 0 0 449.894 3.392 50 30 IGEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1 ZINC000006878874 556108119 /nfs/dbraw/zinc/10/81/19/556108119.db2.gz LABOGSCPWKSSCH-MAVBTGMRSA-N 0 0 427.526 3.014 50 30 IGEARN COC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000008398074 556164811 /nfs/dbraw/zinc/16/48/11/556164811.db2.gz CIIBAPTXVLMPEM-UHFFFAOYSA-N 0 0 438.321 3.316 50 30 IGEARN N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000009013495 556240924 /nfs/dbraw/zinc/24/09/24/556240924.db2.gz KDJFUWJTNTWWNF-UHFFFAOYSA-N 0 0 428.626 3.253 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC ZINC000009232973 556262071 /nfs/dbraw/zinc/26/20/71/556262071.db2.gz YVMIECBNUPVTBR-OAQYLSRUSA-N 0 0 441.480 3.246 50 30 IGEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009559879 556298562 /nfs/dbraw/zinc/29/85/62/556298562.db2.gz IXTWDKQQODHWOZ-APWZRJJASA-N 0 0 435.476 3.495 50 30 IGEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000009559899 556298592 /nfs/dbraw/zinc/29/85/92/556298592.db2.gz QAKNWIDTAHBGIK-QZTJIDSGSA-N 0 0 435.476 3.495 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000028627988 556457355 /nfs/dbraw/zinc/45/73/55/556457355.db2.gz DAOSJZIPIYEFIR-YFYZNPQRSA-N 0 0 435.476 3.473 50 30 IGEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1c(C)nn(C)c1C ZINC000032972454 556590727 /nfs/dbraw/zinc/59/07/27/556590727.db2.gz VJKSKPAOMROGFY-UHFFFAOYSA-N 0 0 449.511 3.481 50 30 IGEARN COc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1c(C)nn(C)c1C ZINC000032972445 556590743 /nfs/dbraw/zinc/59/07/43/556590743.db2.gz ZVHLSHFQBZZOMH-UHFFFAOYSA-N 0 0 435.484 3.172 50 30 IGEARN Cc1nc2ccccc2n(CC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c1=O ZINC000032974629 556595749 /nfs/dbraw/zinc/59/57/49/556595749.db2.gz MTGRHDJHLRZYSG-UHFFFAOYSA-N 0 0 439.947 3.137 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011851625 556661514 /nfs/dbraw/zinc/66/15/14/556661514.db2.gz LYGPOKZVGMQIDD-GLEDVZQVSA-N 0 0 445.566 3.341 50 30 IGEARN CSc1cccc(NC(=S)NNC(=NS(=O)(=O)c2ccccc2)N2CCCC2)c1 ZINC000017124353 556668923 /nfs/dbraw/zinc/66/89/23/556668923.db2.gz OZDLTDOMQBXKDE-UHFFFAOYSA-N 0 0 449.627 3.040 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2F)c(=O)c1C#N ZINC000033048831 556745254 /nfs/dbraw/zinc/74/52/54/556745254.db2.gz QLJHSCMPQLFHEO-UHFFFAOYSA-N 0 0 432.455 3.045 50 30 IGEARN C=CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000003516871 556817081 /nfs/dbraw/zinc/81/70/81/556817081.db2.gz HLXSWOJTFHVJRP-UHFFFAOYSA-N 0 0 428.901 3.143 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(F)cc1 ZINC000019883897 556937852 /nfs/dbraw/zinc/93/78/52/556937852.db2.gz HFVVTKOTNKTJRD-LJQANCHMSA-N 0 0 430.501 3.188 50 30 IGEARN N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1 ZINC000020291297 557005715 /nfs/dbraw/zinc/00/57/15/557005715.db2.gz USSHAQWQERXBGK-RGEXLXHISA-N 0 0 437.481 3.356 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020309159 557007218 /nfs/dbraw/zinc/00/72/18/557007218.db2.gz VZFMRKIFWXVXPG-IBGZPJMESA-N 0 0 430.888 3.194 50 30 IGEARN COC(=O)c1nc2n(n1)[C@@H](c1ccc(Br)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009608764 557026598 /nfs/dbraw/zinc/02/65/98/557026598.db2.gz CPUUUAOPEDQZCN-HNNXBMFYSA-N 0 0 431.290 3.485 50 30 IGEARN CC(=O)Nc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCO3)ccc1C ZINC000046126842 557038449 /nfs/dbraw/zinc/03/84/49/557038449.db2.gz JVZPNFKELKZQFD-UHFFFAOYSA-N 0 0 445.479 3.475 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C)c2)cc(OC)c1OC ZINC000046130585 557039909 /nfs/dbraw/zinc/03/99/09/557039909.db2.gz GCXRZNLCCZPECC-SFHVURJKSA-N 0 0 427.501 3.398 50 30 IGEARN CC(=O)Nc1ccc(S[C@H](C)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1 ZINC000048249512 557048647 /nfs/dbraw/zinc/04/86/47/557048647.db2.gz QDUNRXVROAKJMQ-CQSZACIVSA-N 0 0 439.541 3.211 50 30 IGEARN N#CCc1ccc(OC[C@H](O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000022935208 557052453 /nfs/dbraw/zinc/05/24/53/557052453.db2.gz SFVQUXKJSGQENW-OAQYLSRUSA-N 0 0 433.474 3.329 50 30 IGEARN N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000754938 557168858 /nfs/dbraw/zinc/16/88/58/557168858.db2.gz LXTFUGBWNSQAQZ-OAQYLSRUSA-N 0 0 440.415 3.312 50 30 IGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(OCCCC)c1 ZINC000100874767 557197071 /nfs/dbraw/zinc/19/70/71/557197071.db2.gz NENDPXUUZZMFBU-LNVKXUELSA-N 0 0 445.566 3.456 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCO2 ZINC000096309644 557197981 /nfs/dbraw/zinc/19/79/81/557197981.db2.gz VEIUKVZTNZQKPE-NRFANRHFSA-N 0 0 431.448 3.280 50 30 IGEARN O=C(Cn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21)N1CCOCC1 ZINC000096483651 557201286 /nfs/dbraw/zinc/20/12/86/557201286.db2.gz ARVUGRXSNSLBKN-YZSQISJMSA-N 0 0 432.524 3.087 50 30 IGEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCc2cccnc2)C[C@H]1C ZINC000604404084 557247023 /nfs/dbraw/zinc/24/70/23/557247023.db2.gz BYJFSRHRHCELIB-IPQOISQHSA-N 0 0 428.872 3.349 50 30 IGEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc([N+](=O)[O-])c1[O-] ZINC000018197614 557248779 /nfs/dbraw/zinc/24/87/79/557248779.db2.gz AJONZHVWKWGNKI-MLCYQJTMSA-N 0 0 439.453 3.378 50 30 IGEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NCc2ccccc2Cl)c1=N ZINC000101114114 557256539 /nfs/dbraw/zinc/25/65/39/557256539.db2.gz XIEORAQCZSZAMN-UHFFFAOYSA-N 0 0 433.899 3.206 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)Nc3cc4c(cc3Br)OCCO4)cc2C1=O ZINC000024946521 557259480 /nfs/dbraw/zinc/25/94/80/557259480.db2.gz LBUFXFJIQFGODS-UHFFFAOYSA-N 0 0 443.253 3.255 50 30 IGEARN CCCCCCCCOc1ccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1OC ZINC000100870975 557277734 /nfs/dbraw/zinc/27/77/34/557277734.db2.gz LBZCWZZOYILZGY-RGEXLXHISA-N 0 0 429.542 3.115 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1 ZINC000100952715 557279691 /nfs/dbraw/zinc/27/96/91/557279691.db2.gz FCJYLVGFQLVFCN-APPAOHSRSA-N 0 0 439.537 3.174 50 30 IGEARN Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000101629070 557291918 /nfs/dbraw/zinc/29/19/18/557291918.db2.gz RHGPSNPDLPOBFP-PMACEKPBSA-N 0 0 437.521 3.343 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000002861185 557312578 /nfs/dbraw/zinc/31/25/78/557312578.db2.gz YIPHNRPKCDXVKF-AWEZNQCLSA-N 0 0 442.570 3.451 50 30 IGEARN N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c1 ZINC000014157972 557312730 /nfs/dbraw/zinc/31/27/30/557312730.db2.gz GZJZKHMDDHWVFU-UHFFFAOYSA-N 0 0 435.461 3.018 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCc2sccc2[C@H]1c1cccs1 ZINC000014237703 557328159 /nfs/dbraw/zinc/32/81/59/557328159.db2.gz IAHNVNLRWQCGQN-FQEVSTJZSA-N 0 0 443.575 3.134 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102506663 557339924 /nfs/dbraw/zinc/33/99/24/557339924.db2.gz ZDMYJGUKOWRGLN-JBCNATCCSA-N 0 0 441.480 3.258 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000102601155 557357813 /nfs/dbraw/zinc/35/78/13/557357813.db2.gz RGFPZEQXRZASNX-SJYAKKJOSA-N 0 0 432.542 3.450 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000102651998 557361615 /nfs/dbraw/zinc/36/16/15/557361615.db2.gz DIAXDLJRKHQXKY-MPFCKMIDSA-N 0 0 444.491 3.114 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC ZINC000102712964 557374606 /nfs/dbraw/zinc/37/46/06/557374606.db2.gz JLOLCEPGXOIBSX-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102804770 557386872 /nfs/dbraw/zinc/38/68/72/557386872.db2.gz SRGZVNHJIKAJBP-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102799623 557389857 /nfs/dbraw/zinc/38/98/57/557389857.db2.gz KCDIHAAEUWWOHN-UYAGBXLBSA-N 0 0 438.436 3.204 50 30 IGEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102858049 557399211 /nfs/dbraw/zinc/39/92/11/557399211.db2.gz AZNXSFSIWNAEBN-NHFXJNLRSA-N 0 0 437.452 3.005 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000102876156 557402151 /nfs/dbraw/zinc/40/21/51/557402151.db2.gz JLVPQJXWEZHKEC-MRJHHRETSA-N 0 0 441.480 3.089 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102865094 557403965 /nfs/dbraw/zinc/40/39/65/557403965.db2.gz BDMPFBTWTRGRKW-NHFXJNLRSA-N 0 0 440.452 3.370 50 30 IGEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3c(O)ccc4ccccc43)C2=O)cc1 ZINC000100501161 557411418 /nfs/dbraw/zinc/41/14/18/557411418.db2.gz KMEIVOPVFJBMTG-HMHIXTCJSA-N 0 0 448.504 3.478 50 30 IGEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002373822 562927231 /nfs/dbraw/zinc/92/72/31/562927231.db2.gz XYGPZABZNXRXQZ-RPPGKUMJSA-N 0 0 427.493 3.435 50 30 IGEARN COc1ccc(NS(=O)(=O)c2ccc(N3CC(=O)C(c4ccccc4)=C3N)cc2)cc1 ZINC000003169467 562932596 /nfs/dbraw/zinc/93/25/96/562932596.db2.gz HWLGVZQHRVRKSP-UHFFFAOYSA-N 0 0 435.505 3.213 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000008742567 562963893 /nfs/dbraw/zinc/96/38/93/562963893.db2.gz UYTFYWYFAFFTPV-JOCHJYFZSA-N 0 0 447.491 3.128 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009450941 562971389 /nfs/dbraw/zinc/97/13/89/562971389.db2.gz LXPASGDRIXDLRW-ZSBAHVMLSA-N 0 0 435.615 3.324 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000019153191 563022450 /nfs/dbraw/zinc/02/24/50/563022450.db2.gz BXZPWPOCKFPHRO-LAUBAEHRSA-N 0 0 439.464 3.167 50 30 IGEARN N#Cc1c(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1 ZINC000020064897 563023464 /nfs/dbraw/zinc/02/34/64/563023464.db2.gz GWGHVCJONQNMHX-UHFFFAOYSA-N 0 0 449.517 3.273 50 30 IGEARN Cn1c2ccccc2nc1-c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc(C#N)c(C#N)nc21 ZINC000000937432 568638902 /nfs/dbraw/zinc/63/89/02/568638902.db2.gz XGAWDOQHGSORRQ-UHFFFAOYSA-N 0 0 448.446 3.088 50 30 IGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cnn(-c2ccccc2)c1 ZINC000025162707 568647071 /nfs/dbraw/zinc/64/70/71/568647071.db2.gz LRCXJPGEXJMMCM-UHFFFAOYSA-N 0 0 429.459 3.014 50 30 IGEARN COc1cc2c(C#N)c(N3CCCCC3)nc3c2c(n1)N[C@@]1(N3)c2ccccc2NC1=O ZINC000025265123 568649600 /nfs/dbraw/zinc/64/96/00/568649600.db2.gz LTHWZJOHUVSGBF-HSZRJFAPSA-N 0 0 427.468 3.143 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc3ccccc3nc2Cl)CC1 ZINC000025607033 568737081 /nfs/dbraw/zinc/73/70/81/568737081.db2.gz APVXJXJQQVDVFP-UHFFFAOYSA-N 0 0 426.929 3.266 50 30 IGEARN O=[N+]([O-])c1ccc(Nc2nc(N=NC=CCc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000034870659 568738591 /nfs/dbraw/zinc/73/85/91/568738591.db2.gz SCCSZOMWPODGPX-UZYWZQQLSA-N 0 0 446.471 3.471 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 ZINC000014943858 568800600 /nfs/dbraw/zinc/80/06/00/568800600.db2.gz KKLDRTRWKIQHIN-YPENRWOSSA-N 0 0 441.505 3.256 50 30 IGEARN COc1ccc(C(=O)N/C(=N\c2ccc3c(c2)OCO3)NCc2ccncc2)cc1OC ZINC000015729805 568813638 /nfs/dbraw/zinc/81/36/38/568813638.db2.gz CBUNYNULYXIHCT-UHFFFAOYSA-N 0 0 434.452 3.035 50 30 IGEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O ZINC000009259427 568818409 /nfs/dbraw/zinc/81/84/09/568818409.db2.gz ZPPYKFUVAJHJTN-KPKJPENVSA-N 0 0 444.690 3.324 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1 ZINC000009226682 568818412 /nfs/dbraw/zinc/81/84/12/568818412.db2.gz ARPICAMYFORDDL-INIZCTEOSA-N 0 0 445.497 3.364 50 30 IGEARN CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)C#Cc2ccccc2)C3)cc1 ZINC000011839596 568820771 /nfs/dbraw/zinc/82/07/71/568820771.db2.gz GRUBUFZCELNWHL-OAQYLSRUSA-N 0 0 431.513 3.229 50 30 IGEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000000687792 568832078 /nfs/dbraw/zinc/83/20/78/568832078.db2.gz GMIQYJZJPVYTHR-QGZVFWFLSA-N 0 0 435.553 3.364 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccncc1 ZINC000002323290 568835005 /nfs/dbraw/zinc/83/50/05/568835005.db2.gz CXZICPHOWRMQCG-UHFFFAOYSA-N 0 0 438.513 3.224 50 30 IGEARN CC(C)Cn1c2nc(C(C)C)cc(C(=O)N[C@H](C)c3ccc(C#N)cc3)c2c(=O)[nH]c1=O ZINC000026133083 568858723 /nfs/dbraw/zinc/85/87/23/568858723.db2.gz YWANTBTZBUBLME-OAHLLOKOSA-N 0 0 433.512 3.227 50 30 IGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)Cc2ccc3c(c2)OCCO3)nc1C ZINC000030672462 568865758 /nfs/dbraw/zinc/86/57/58/568865758.db2.gz UCWOUKGDNZIVCA-UHFFFAOYSA-N 0 0 429.527 3.137 50 30 IGEARN COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OCC#N ZINC000009583284 568884126 /nfs/dbraw/zinc/88/41/26/568884126.db2.gz KXFNLQZTANELOK-YCRREMRBSA-N 0 0 432.379 3.394 50 30 IGEARN N#Cc1ccccc1NC(=O)CCN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000026609117 568902700 /nfs/dbraw/zinc/90/27/00/568902700.db2.gz UHTXWRTVIZHTTM-UHFFFAOYSA-N 0 0 430.430 3.364 50 30 IGEARN COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@]2(C#N)C(N)=O)cc1 ZINC000245311094 568914452 /nfs/dbraw/zinc/91/44/52/568914452.db2.gz MIOABYCDAMJFBS-NAZDKBRTSA-N 0 0 430.508 3.162 50 30 IGEARN C=C1C(N2CCC(NC(=O)c3cccc(C#N)c3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000065239195 569120051 /nfs/dbraw/zinc/12/00/51/569120051.db2.gz SUGRQLSUEGJFHM-UHFFFAOYSA-N 0 0 448.548 3.234 50 30 IGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NC[C@H]1CCCO1 ZINC000036627781 569126317 /nfs/dbraw/zinc/12/63/17/569126317.db2.gz DOERHUPTEJISRJ-QGZVFWFLSA-N 0 0 430.530 3.369 50 30 IGEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2C(C)C ZINC000524730953 569126337 /nfs/dbraw/zinc/12/63/37/569126337.db2.gz DKHIUXSBESTWME-RUYXUOGBSA-N 0 0 433.888 3.326 50 30 IGEARN Oc1cccc2c1C[C@@H]1C[C@H]2CN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1 ZINC000008869089 569159680 /nfs/dbraw/zinc/15/96/80/569159680.db2.gz DWBUQVMRBHLKPC-IRFCIJBXSA-N 0 0 434.588 3.380 50 30 IGEARN N#Cc1ccccc1NC(=O)CCCC(=O)N1CCc2c(cccc2N2CCOC2=O)C1 ZINC000089809528 569165132 /nfs/dbraw/zinc/16/51/32/569165132.db2.gz YLWFEBWKUPKAED-UHFFFAOYSA-N 0 0 432.480 3.209 50 30 IGEARN C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002877042 569177667 /nfs/dbraw/zinc/17/76/67/569177667.db2.gz RUARUIUNIYMIKN-GFCCVEGCSA-N 0 0 446.514 3.039 50 30 IGEARN CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000252601690 569193956 /nfs/dbraw/zinc/19/39/56/569193956.db2.gz FBKGVTOGKHEETE-GOSISDBHSA-N 0 0 441.509 3.462 50 30 IGEARN N=C(NN=Cc1ccc(O)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000252611747 569197275 /nfs/dbraw/zinc/19/72/75/569197275.db2.gz IMXOSYJEXIPSHE-OAHLLOKOSA-N 0 0 447.314 3.078 50 30 IGEARN COC(=O)[C@]12O[C@]13C[C@@H](c1cn(Cc4ccccc4)c4ccccc14)N(C)C[C@]3(C)OC2=O ZINC000252629936 569203828 /nfs/dbraw/zinc/20/38/28/569203828.db2.gz UQNWCSVKAOWFCG-CPPMQADQSA-N 0 0 446.503 3.063 50 30 IGEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1 ZINC000002255368 569216774 /nfs/dbraw/zinc/21/67/74/569216774.db2.gz WJTPIPODWCWOOO-JAGRMCENSA-N 0 0 428.496 3.266 50 30 IGEARN N#Cc1c(N)n(CCNC(=O)c2ccc(Br)cc2)c2nc3ccccc3nc12 ZINC000002301397 569271458 /nfs/dbraw/zinc/27/14/58/569271458.db2.gz HODBZTXUDKBCRH-UHFFFAOYSA-N 0 0 435.285 3.231 50 30 IGEARN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002303164 569271517 /nfs/dbraw/zinc/27/15/17/569271517.db2.gz KUDDSVKBRHBZEG-LJQANCHMSA-N 0 0 430.487 3.005 50 30 IGEARN N#C[C@@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002363845 569287773 /nfs/dbraw/zinc/28/77/73/569287773.db2.gz DUSNBZJSSSNJLW-SFHVURJKSA-N 0 0 428.901 3.158 50 30 IGEARN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccncc3)o2)c(C#N)c1C ZINC000008430414 569289647 /nfs/dbraw/zinc/28/96/47/569289647.db2.gz NLCYXOPDBUWPBC-UHFFFAOYSA-N 0 0 429.483 3.281 50 30 IGEARN CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C#N)c1C ZINC000010059505 569299220 /nfs/dbraw/zinc/29/92/20/569299220.db2.gz BNUVIDYXNUCYRS-UHFFFAOYSA-N 0 0 431.495 3.003 50 30 IGEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(N)c(C#N)cc1C#N)CCCC2 ZINC000018240955 569316275 /nfs/dbraw/zinc/31/62/75/569316275.db2.gz SMXZCZNEDGESJD-UHFFFAOYSA-N 0 0 441.538 3.255 50 30 IGEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1ncc(I)cc1C ZINC000078947419 569320519 /nfs/dbraw/zinc/32/05/19/569320519.db2.gz CACWLSBMUYFLIT-UHFFFAOYSA-N 0 0 437.237 3.283 50 30 IGEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000020101264 569334011 /nfs/dbraw/zinc/33/40/11/569334011.db2.gz IYRZNZRLXUESER-HXUWFJFHSA-N 0 0 442.537 3.057 50 30 IGEARN COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CC[NH+](C)C ZINC000020309168 569359571 /nfs/dbraw/zinc/35/95/71/569359571.db2.gz ZTQLNSKCYQJULF-IBGZPJMESA-N 0 0 430.888 3.194 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccncc1 ZINC000020392049 569363321 /nfs/dbraw/zinc/36/33/21/569363321.db2.gz DQJLRRZEGMXMMY-HXUWFJFHSA-N 0 0 441.915 3.036 50 30 IGEARN CC(C)n1cnnc1[C@H]1CCCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)C1 ZINC000095461610 569369829 /nfs/dbraw/zinc/36/98/29/569369829.db2.gz PUHVENRGHFWIGJ-AWEZNQCLSA-N 0 0 438.351 3.061 50 30 IGEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000002797456 569422204 /nfs/dbraw/zinc/42/22/04/569422204.db2.gz VFRZCSWCJVIQCZ-FQEVSTJZSA-N 0 0 425.437 3.331 50 30 IGEARN N#Cc1ccc(OCC(=O)NCc2ccccc2NC(=O)COc2ccc(C#N)cc2)cc1 ZINC000003287184 569444120 /nfs/dbraw/zinc/44/41/20/569444120.db2.gz IXMDGCBWRUOTLH-UHFFFAOYSA-N 0 0 440.459 3.143 50 30 IGEARN N#Cc1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1Cl ZINC000030590665 569444358 /nfs/dbraw/zinc/44/43/58/569444358.db2.gz BRVXLTBLVKNNCW-UHFFFAOYSA-N 0 0 436.903 3.018 50 30 IGEARN C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000030595408 569444370 /nfs/dbraw/zinc/44/43/70/569444370.db2.gz VSJZAQKULCSXMN-KRWDZBQOSA-N 0 0 431.496 3.296 50 30 IGEARN N#Cc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 ZINC000003354110 569447515 /nfs/dbraw/zinc/44/75/15/569447515.db2.gz OBRPKUXNKSBZNP-UHFFFAOYSA-N 0 0 441.292 3.105 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000003360307 569447795 /nfs/dbraw/zinc/44/77/95/569447795.db2.gz OGTIBKUHFBDNRN-UHFFFAOYSA-N 0 0 425.400 3.154 50 30 IGEARN COc1ccc(OCc2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)c(C)o2)cc1 ZINC000030936244 569451152 /nfs/dbraw/zinc/45/11/52/569451152.db2.gz SUYYQIZZZZUJPX-UHFFFAOYSA-N 0 0 432.480 3.405 50 30 IGEARN N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000032095712 569459851 /nfs/dbraw/zinc/45/98/51/569459851.db2.gz YJYZLYKFTIZUAE-SFHVURJKSA-N 0 0 440.301 3.145 50 30 IGEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000008836738 569478124 /nfs/dbraw/zinc/47/81/24/569478124.db2.gz OJPOKESGMMNQLV-HXUWFJFHSA-N 0 0 438.915 3.436 50 30 IGEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 ZINC000008942716 569488701 /nfs/dbraw/zinc/48/87/01/569488701.db2.gz CBZYWWMWCZTULI-QHCPKHFHSA-N 0 0 440.617 3.459 50 30 IGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1 ZINC000008951525 569489907 /nfs/dbraw/zinc/48/99/07/569489907.db2.gz PUXOMVSKOUCMKR-HXUWFJFHSA-N 0 0 442.537 3.057 50 30 IGEARN Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040267576 569497426 /nfs/dbraw/zinc/49/74/26/569497426.db2.gz GMMSRSXTAAYALU-UHFFFAOYSA-N 0 0 427.486 3.296 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000009045977 569498243 /nfs/dbraw/zinc/49/82/43/569498243.db2.gz VBZKAYQKUNDJPT-IOGQSSPCSA-N 0 0 434.970 3.180 50 30 IGEARN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000009089468 569500956 /nfs/dbraw/zinc/50/09/56/569500956.db2.gz QXKWCDNWFUXCDG-HXUWFJFHSA-N 0 0 434.473 3.117 50 30 IGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccc([N+](=O)[O-])cc3)n1C(C)C)c2=O ZINC000009222227 569512679 /nfs/dbraw/zinc/51/26/79/569512679.db2.gz LCPWBIJEWDHRQM-LHLOQNFPSA-N 0 0 442.435 3.060 50 30 IGEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000009267037 569517484 /nfs/dbraw/zinc/51/74/84/569517484.db2.gz UWUPQDRXUCGASN-CCSFRMMVSA-N 0 0 436.477 3.233 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)ccc1O ZINC000009272995 569517974 /nfs/dbraw/zinc/51/79/74/569517974.db2.gz UGXPUNSVUNOWNT-NRFANRHFSA-N 0 0 441.480 3.333 50 30 IGEARN Cc1c(C(=O)NC2CCCC2)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 ZINC000070011375 569528044 /nfs/dbraw/zinc/52/80/44/569528044.db2.gz LJWVTGLFEFQXHF-UHFFFAOYSA-N 0 0 427.512 3.078 50 30 IGEARN COc1cccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009448252 569536048 /nfs/dbraw/zinc/53/60/48/569536048.db2.gz MONGMCCYJHQDFN-JGNZBCPXSA-N 0 0 444.578 3.320 50 30 IGEARN O=C(Cc1c(F)cccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000009448650 569536128 /nfs/dbraw/zinc/53/61/28/569536128.db2.gz WWJYTXDCEZCXHI-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009448787 569536132 /nfs/dbraw/zinc/53/61/32/569536132.db2.gz PMULJQVOEVFKBT-JGNZBCPXSA-N 0 0 444.578 3.490 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000009453193 569536598 /nfs/dbraw/zinc/53/65/98/569536598.db2.gz PPDRJLDYGLREHR-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1C#N ZINC000009463833 569537566 /nfs/dbraw/zinc/53/75/66/569537566.db2.gz QSRDVTZSEDTUNJ-UHFFFAOYSA-N 0 0 443.525 3.149 50 30 IGEARN N#Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)sc2c1CCCCC2 ZINC000009493681 569540803 /nfs/dbraw/zinc/54/08/03/569540803.db2.gz GRVOKHOTZUXCOW-CQSZACIVSA-N 0 0 441.509 3.012 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009510547 569542805 /nfs/dbraw/zinc/54/28/05/569542805.db2.gz UQOCFKWBLXQZFK-DBWZVEGISA-N 0 0 434.583 3.461 50 30 IGEARN CCOc1ccc(N(Cc2ccccc2C#N)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009530082 569544944 /nfs/dbraw/zinc/54/49/44/569544944.db2.gz QKUXOGMBUQZQTF-UXHICEINSA-N 0 0 427.551 3.232 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@]12c1ccccc1N(C)C2=O ZINC000009556898 569546822 /nfs/dbraw/zinc/54/68/22/569546822.db2.gz OWJAUARNYIBGRF-HSZRJFAPSA-N 0 0 440.883 3.085 50 30 IGEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2C[C@@H]1CCCO1 ZINC000009557068 569546851 /nfs/dbraw/zinc/54/68/51/569546851.db2.gz CRLHWFWTYPZHAM-HFJWLAOPSA-N 0 0 446.503 3.355 50 30 IGEARN CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)C2=O ZINC000009612506 569552859 /nfs/dbraw/zinc/55/28/59/569552859.db2.gz KAHLJPPOKMVGIG-UHFFFAOYSA-N 0 0 441.488 3.322 50 30 IGEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccccc2OC)n(C)c1=O ZINC000009713290 569562571 /nfs/dbraw/zinc/56/25/71/569562571.db2.gz DFKLGOWJBYYMGU-UHFFFAOYSA-N 0 0 441.491 3.390 50 30 IGEARN C=CCn1cc(C(=O)N(C)CCCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000009731185 569564562 /nfs/dbraw/zinc/56/45/62/569564562.db2.gz CKLCOMJUYSXXBZ-UHFFFAOYSA-N 0 0 433.574 3.090 50 30 IGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1 ZINC000009764270 569566713 /nfs/dbraw/zinc/56/67/13/569566713.db2.gz FVLLYQPNOGNUCD-UHFFFAOYSA-N 0 0 448.479 3.201 50 30 IGEARN C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000009764319 569566744 /nfs/dbraw/zinc/56/67/44/569566744.db2.gz IRPQPAPFAOUKHK-GFCCVEGCSA-N 0 0 448.614 3.485 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1C#N ZINC000009871501 569572404 /nfs/dbraw/zinc/57/24/04/569572404.db2.gz DBMKLZHNEQEWNA-UHFFFAOYSA-N 0 0 449.496 3.030 50 30 IGEARN Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)C(=O)Nc1ccn(CCc2ccncc2)n1 ZINC000328596618 569584227 /nfs/dbraw/zinc/58/42/27/569584227.db2.gz ITKYDCDFFCMBSC-UHFFFAOYSA-N 0 0 448.527 4.041 50 30 IGEARN C=C(C)c1cccc(C(C)(C)NC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 ZINC000013163605 518646854 /nfs/dbraw/zinc/64/68/54/518646854.db2.gz QZAJRENNNFCKMW-UHFFFAOYSA-N 0 0 447.539 3.281 50 30 IGEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)Cc1ccc(OC)cc1 ZINC000035767039 518746565 /nfs/dbraw/zinc/74/65/65/518746565.db2.gz OOWZPQQQBFWWJV-JOCHJYFZSA-N 0 0 426.513 3.053 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@@H](C)O ZINC000036308965 518751286 /nfs/dbraw/zinc/75/12/86/518751286.db2.gz UTQCNNGVFXOXKJ-UTKZUKDTSA-N 0 0 430.570 3.130 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@@H](C)O ZINC000036309362 518752667 /nfs/dbraw/zinc/75/26/67/518752667.db2.gz QSJAYEPDGWRSRI-MJGOQNOKSA-N 0 0 430.570 3.130 50 30 IGEARN C=CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000013114323 518757307 /nfs/dbraw/zinc/75/73/07/518757307.db2.gz PEJGBJVBTZOWOZ-UHFFFAOYSA-N 0 0 430.526 3.214 50 30 IGEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000021712951 518919072 /nfs/dbraw/zinc/91/90/72/518919072.db2.gz PBLJLRNLKXFORY-FQEVSTJZSA-N 0 0 441.553 3.011 50 30 IGEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)C1 ZINC000012343780 518919721 /nfs/dbraw/zinc/91/97/21/518919721.db2.gz RRYQQMDSXJYJSQ-CQSZACIVSA-N 0 0 445.878 3.152 50 30 IGEARN C=CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1 ZINC000008451571 518949323 /nfs/dbraw/zinc/94/93/23/518949323.db2.gz VFXJEBQZRNFMFL-SSDVNMTOSA-N 0 0 435.347 3.416 50 30 IGEARN C=CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156916 518996471 /nfs/dbraw/zinc/99/64/71/518996471.db2.gz MUIGZNJXDWFGAA-GOSISDBHSA-N 0 0 439.581 3.429 50 30 IGEARN C=CCOc1ccc(/C=C/C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1OC ZINC000012758682 519010642 /nfs/dbraw/zinc/01/06/42/519010642.db2.gz AYLZFCZQSIJTLR-ACUNGTFPSA-N 0 0 441.549 3.489 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3cccc(C)c3C)CC2)c1=O ZINC000096333404 519271848 /nfs/dbraw/zinc/27/18/48/519271848.db2.gz NZEOGZHKBVPHCZ-UHFFFAOYSA-N 0 0 432.528 3.385 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3ccccc3CC)CC2)c1=O ZINC000064579446 519272475 /nfs/dbraw/zinc/27/24/75/519272475.db2.gz KKPMLUMXOBNJCB-UHFFFAOYSA-N 0 0 432.528 3.330 50 30 IGEARN CC(=O)Nc1ccc(S(=O)(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1 ZINC000090610481 519731095 /nfs/dbraw/zinc/73/10/95/519731095.db2.gz VOFQDMVCBIYTHC-UHFFFAOYSA-N 0 0 426.416 3.025 50 30 IGEARN CC(C)Oc1c(I)cc(Br)cc1/C=N/NC(N)=S ZINC000000654550 519777618 /nfs/dbraw/zinc/77/76/18/519777618.db2.gz PTRFSZIFQUKEDG-PJQLUOCWSA-N 0 0 442.120 3.008 50 30 IGEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000022068800 519829013 /nfs/dbraw/zinc/82/90/13/519829013.db2.gz UZVPWFHMJWHVBH-BUXKBTBVSA-N 0 0 433.306 3.439 50 30 IGEARN CC(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)cc1 ZINC000040139104 519838796 /nfs/dbraw/zinc/83/87/96/519838796.db2.gz LUZPMWXSTZUEOR-XDOYNYLZSA-N 0 0 435.571 3.424 50 30 IGEARN CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1 ZINC000100428848 519925452 /nfs/dbraw/zinc/92/54/52/519925452.db2.gz BFPJYBLQETXOGG-UHFFFAOYSA-N 0 0 443.563 3.039 50 30 IGEARN CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2)n(C)c1=O ZINC000097954208 520072930 /nfs/dbraw/zinc/07/29/30/520072930.db2.gz HCGLNUPAZSMBSD-UHFFFAOYSA-N 0 0 425.533 3.418 50 30 IGEARN CCOC(=O)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@](C#N)(c1ccccc1)C2 ZINC000023314528 520407059 /nfs/dbraw/zinc/40/70/59/520407059.db2.gz AOFXCZRTGDXDGJ-QFIPXVFZSA-N 0 0 426.494 3.377 50 30 IGEARN CCOc1cc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3nnnn32)ccc1O ZINC000009660459 520776922 /nfs/dbraw/zinc/77/69/22/520776922.db2.gz FSODILOGQDPRCG-OYHNWAKOSA-N 0 0 433.468 3.202 50 30 IGEARN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2n[nH]c(-c3ccncc3)n2)ccc1Cl ZINC000058054410 520781738 /nfs/dbraw/zinc/78/17/38/520781738.db2.gz UTEYBMHTLCGCHT-UHFFFAOYSA-N 0 0 434.909 3.187 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 ZINC000012412974 521089963 /nfs/dbraw/zinc/08/99/63/521089963.db2.gz SSKVTBHYWJLZNR-XFAGBWLFSA-N 0 0 449.503 3.497 50 30 IGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)c1 ZINC000012817693 522191801 /nfs/dbraw/zinc/19/18/01/522191801.db2.gz GMZLFASPBOUXOK-UHFFFAOYSA-N 0 0 438.439 3.108 50 30 IGEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)cc(OC)c1OC ZINC000013593627 522920900 /nfs/dbraw/zinc/92/09/00/522920900.db2.gz YWFDAIXEBRXIIU-WHEQGISXSA-N 0 0 448.479 3.425 50 30 IGEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCO5)CC3=O)n2)cc1OC ZINC000013552604 523163096 /nfs/dbraw/zinc/16/30/96/523163096.db2.gz ZLEDMWKUSPYTGD-UHFFFAOYSA-N 0 0 437.477 3.273 50 30 IGEARN COc1ccc(Br)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004113507 523492933 /nfs/dbraw/zinc/49/29/33/523492933.db2.gz OHXDXYVUFXTCPQ-FYJGNVAPSA-N 0 0 446.353 3.289 50 30 IGEARN COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1Br ZINC000022746259 523589257 /nfs/dbraw/zinc/58/92/57/523589257.db2.gz XGRBOEHNYGXQOJ-UHFFFAOYSA-N 0 0 431.242 3.350 50 30 IGEARN COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)c(F)c1 ZINC000022853000 524033075 /nfs/dbraw/zinc/03/30/75/524033075.db2.gz JZBOLQMPDIATHD-LJQANCHMSA-N 0 0 446.588 3.087 50 30 IGEARN Cc1cc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000040066866 524196011 /nfs/dbraw/zinc/19/60/11/524196011.db2.gz VDZMRKPBFCIRIX-MZNJEOGPSA-N 0 0 439.512 3.465 50 30 IGEARN Cc1cc(C(F)(F)F)n2ncc(C(=N)NOC(=O)c3ccccc3Br)c2n1 ZINC000013644946 524204799 /nfs/dbraw/zinc/20/47/99/524204799.db2.gz ULKNMONKXHSPLJ-UHFFFAOYSA-N 0 0 442.195 3.296 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)sc2C1 ZINC000034851965 524432155 /nfs/dbraw/zinc/43/21/55/524432155.db2.gz KEYWHCDPJOZEPI-HNNXBMFYSA-N 0 0 439.541 3.413 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3ccccc3F)c2)c(=O)c1C#N ZINC000021354199 524513128 /nfs/dbraw/zinc/51/31/28/524513128.db2.gz LZIXLGXLSSOHFZ-UHFFFAOYSA-N 0 0 432.455 3.045 50 30 IGEARN Cc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 ZINC000033048822 524564179 /nfs/dbraw/zinc/56/41/79/524564179.db2.gz GCDDLNOWUZCONS-UHFFFAOYSA-N 0 0 428.492 3.214 50 30 IGEARN Cc1cc(NC(=O)CSCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)no1 ZINC000033504217 525153806 /nfs/dbraw/zinc/15/38/06/525153806.db2.gz VSMUWFNDSRGZIY-VCHYOVAHSA-N 0 0 443.525 3.079 50 30 IGEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)c1C#N ZINC000012683568 525682476 /nfs/dbraw/zinc/68/24/76/525682476.db2.gz KDGMGMCIJGJNNV-QFIPXVFZSA-N 0 0 446.555 3.412 50 30 IGEARN C[C@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000022114348 525883303 /nfs/dbraw/zinc/88/33/03/525883303.db2.gz WYQJSXVPINQYOD-SFHVURJKSA-N 0 0 433.508 3.358 50 30 IGEARN Cc1c2c(cc3c1OCN([C@@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C\c1ccc(F)cc1)O2 ZINC000057176060 525932622 /nfs/dbraw/zinc/93/26/22/525932622.db2.gz AWWDXSOOSHHADS-RZWALYHJSA-N 0 0 429.469 3.089 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000095190721 525984121 /nfs/dbraw/zinc/98/41/21/525984121.db2.gz JWEDXTFCUFSIMF-NRFANRHFSA-N 0 0 449.463 3.224 50 30 IGEARN COc1cccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102673305 526139016 /nfs/dbraw/zinc/13/90/16/526139016.db2.gz MONGMCCYJHQDFN-ANUZPMASSA-N 0 0 444.578 3.320 50 30 IGEARN Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000021117256 526179020 /nfs/dbraw/zinc/17/90/20/526179020.db2.gz PTVSTQYYPUGMGE-YSSFQJQWSA-N 0 0 443.594 3.018 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000019883926 526268115 /nfs/dbraw/zinc/26/81/15/526268115.db2.gz KYYBWTLWLYYUTB-FQEVSTJZSA-N 0 0 444.890 3.390 50 30 IGEARN Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014228664 526271742 /nfs/dbraw/zinc/27/17/42/526271742.db2.gz KKXNSIPDKPWBCU-UHFFFAOYSA-N 0 0 445.589 3.198 50 30 IGEARN N#CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 ZINC000064985359 526484703 /nfs/dbraw/zinc/48/47/03/526484703.db2.gz KHYDROSLFRWIPT-QFIPXVFZSA-N 0 0 433.489 3.348 50 30 IGEARN N#CCn1c(=O)c2ccccc2nc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000058449057 526487608 /nfs/dbraw/zinc/48/76/08/526487608.db2.gz RORUYLWENXVNNB-UHFFFAOYSA-N 0 0 427.430 3.261 50 30 IGEARN N#Cc1c(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cn2ccccc12 ZINC000012852447 526519142 /nfs/dbraw/zinc/51/91/42/526519142.db2.gz ZPEBEIYZZCJAOH-UHFFFAOYSA-N 0 0 441.484 3.094 50 30 IGEARN N#Cc1ccc(/C=C2/CN(CCN3CCOCC3)C/C(=C/c3ccc(C#N)cc3)C2=O)cc1 ZINC000096034921 526585636 /nfs/dbraw/zinc/58/56/36/526585636.db2.gz ULBUMTWKLYZCNA-YXHOTNNGSA-N 0 0 438.531 3.114 50 30 IGEARN N#Cc1cccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)c1 ZINC000035425072 526717877 /nfs/dbraw/zinc/71/78/77/526717877.db2.gz WMADFNAMNUXRJL-UHFFFAOYSA-N 0 0 436.431 3.347 50 30 IGEARN O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000001307792 526719709 /nfs/dbraw/zinc/71/97/09/526719709.db2.gz KELRXBAGWIAZHC-UHFFFAOYSA-N 0 0 437.407 3.351 50 30 IGEARN O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)N[C@@H]1CCCc2ccccc21 ZINC000003297050 526906467 /nfs/dbraw/zinc/90/64/67/526906467.db2.gz KPHXFNBZRBVAOG-LVMGUKCRSA-N 0 0 438.446 3.081 50 30 IGEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCc1cccnc1 ZINC000020575800 527139498 /nfs/dbraw/zinc/13/94/98/527139498.db2.gz BDXNESFZKSNAPE-PDGQHHTCSA-N 0 0 429.498 3.446 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101302964 527274707 /nfs/dbraw/zinc/27/47/07/527274707.db2.gz REPMPITYJPCZMW-LNQCCUSDSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[C@H]1COc2ccc(Cl)cc2C1 ZINC000035338800 527369394 /nfs/dbraw/zinc/36/93/94/527369394.db2.gz FIPVCIPHSDQXKW-CQSZACIVSA-N 0 0 433.917 3.000 50 30 IGEARN O=c1[nH]c2c3cc(Br)ccc3[nH]c2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000002310673 527454452 /nfs/dbraw/zinc/45/44/52/527454452.db2.gz LOEZBDQSHHWWSN-UFWORHAWSA-N 0 0 428.202 3.136 50 30 IGEARN O=C(C=CNc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)C(F)(F)F ZINC000009127186 527598253 /nfs/dbraw/zinc/59/82/53/527598253.db2.gz LTGYVDXIZYDQCT-BQYQJAHWSA-N 0 0 448.353 3.114 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000019883924 527672488 /nfs/dbraw/zinc/67/24/88/527672488.db2.gz KYYBWTLWLYYUTB-HXUWFJFHSA-N 0 0 444.890 3.390 50 30 IGEARN C=CCNC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 ZINC000009118373 555509291 /nfs/dbraw/zinc/50/92/91/555509291.db2.gz HBPXBEMXDCWFSV-HNNXBMFYSA-N 0 0 446.552 3.057 50 30 IGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000001121545 555638175 /nfs/dbraw/zinc/63/81/75/555638175.db2.gz UYOLZAIGRZURMA-PKOBYXMFSA-N 0 0 426.400 3.491 50 30 IGEARN CN1C(=O)[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000001126132 555640704 /nfs/dbraw/zinc/64/07/04/555640704.db2.gz YLSFTROZZYFGHZ-XQASTXFUSA-N 0 0 430.254 3.014 50 30 IGEARN CCc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4CCCOC)c2ccccc2C3=O)cc1 ZINC000003646399 555943587 /nfs/dbraw/zinc/94/35/87/555943587.db2.gz UHYXGQJBKVPGAM-LJQANCHMSA-N 0 0 443.503 3.301 50 30 IGEARN O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1 ZINC000006039473 556073125 /nfs/dbraw/zinc/07/31/25/556073125.db2.gz YWRVNCXMBOPJLM-NPLBWUPPSA-N 0 0 432.354 3.239 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3C)C2)[C@@]12c1ccccc1NC2=O ZINC000006545783 556093737 /nfs/dbraw/zinc/09/37/37/556093737.db2.gz AIEFIJJVTZQOCU-WZQKQDCOSA-N 0 0 444.487 3.349 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 ZINC000010588427 556116531 /nfs/dbraw/zinc/11/65/31/556116531.db2.gz IDCZQLUGVNJIDE-JOCHJYFZSA-N 0 0 427.460 3.081 50 30 IGEARN CN(C)c1ccc(C=NNC2=NC(=O)C[C@@H](C(=O)Nc3ccccc3Cl)S2)cc1 ZINC000008974229 556237896 /nfs/dbraw/zinc/23/78/96/556237896.db2.gz SONYEJHECFQDAQ-QQZPLFJDSA-N 0 0 429.933 3.356 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009019877 556241225 /nfs/dbraw/zinc/24/12/25/556241225.db2.gz VXOJTIRWNLGBKY-LJQANCHMSA-N 0 0 426.425 3.137 50 30 IGEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000009559897 556298521 /nfs/dbraw/zinc/29/85/21/556298521.db2.gz QAKNWIDTAHBGIK-MSOLQXFVSA-N 0 0 435.476 3.495 50 30 IGEARN CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O)C1(C#N)CCCCC1 ZINC000014111822 556370177 /nfs/dbraw/zinc/37/01/77/556370177.db2.gz XVZLMZVTWHCGND-LJQANCHMSA-N 0 0 437.327 3.445 50 30 IGEARN C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000012343278 556403698 /nfs/dbraw/zinc/40/36/98/556403698.db2.gz VBSRNSRTPOKNTP-FYJGNVAPSA-N 0 0 428.426 3.143 50 30 IGEARN C#CCN(Cc1cccc(C)n1)c1nc(CN2CCOCC2)nc2sc3c(c21)CCC3 ZINC000072302506 556546831 /nfs/dbraw/zinc/54/68/31/556546831.db2.gz OWGBAHUILKLAEY-UHFFFAOYSA-N 0 0 433.581 3.355 50 30 IGEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1 ZINC000032910343 556574741 /nfs/dbraw/zinc/57/47/41/556574741.db2.gz NXQSGZUENJSGBT-SFHVURJKSA-N 0 0 435.885 3.194 50 30 IGEARN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000032986523 556606016 /nfs/dbraw/zinc/60/60/16/556606016.db2.gz FTPCMJNQKPNTQE-HSZRJFAPSA-N 0 0 434.540 3.153 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000100553302 556618969 /nfs/dbraw/zinc/61/89/69/556618969.db2.gz DNFWFYBJXFVCDM-MOBKVPTQSA-N 0 0 444.443 3.180 50 30 IGEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016741357 556635032 /nfs/dbraw/zinc/63/50/32/556635032.db2.gz UFBQEYFOFYKFFQ-JOCHJYFZSA-N 0 0 437.492 3.147 50 30 IGEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(C)cc2)cc1 ZINC000016741356 556635053 /nfs/dbraw/zinc/63/50/53/556635053.db2.gz UFBQEYFOFYKFFQ-QFIPXVFZSA-N 0 0 437.492 3.147 50 30 IGEARN O=[N+]([O-])c1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1 ZINC000032923237 556648211 /nfs/dbraw/zinc/64/82/11/556648211.db2.gz YPRFRYNIXRYWLR-BKUYFWCQSA-N 0 0 449.431 3.478 50 30 IGEARN C=CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)nc1C ZINC000011916010 556673074 /nfs/dbraw/zinc/67/30/74/556673074.db2.gz HBBIDGCDFSADRC-UHFFFAOYSA-N 0 0 427.438 3.473 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000018007748 556681337 /nfs/dbraw/zinc/68/13/37/556681337.db2.gz CGHZQIVZAPHRKH-OEPMTFCVSA-N 0 0 447.915 3.143 50 30 IGEARN CCN=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018116369 556684201 /nfs/dbraw/zinc/68/42/01/556684201.db2.gz KCABGURKQYBMHO-GOSISDBHSA-N 0 0 427.482 3.086 50 30 IGEARN COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000013683006 556710478 /nfs/dbraw/zinc/71/04/78/556710478.db2.gz DISXVOCTMRNLJD-UHFFFAOYSA-N 0 0 439.497 3.013 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019631950 556832754 /nfs/dbraw/zinc/83/27/54/556832754.db2.gz URANUTUBYNJBMT-ZKYUUJBMSA-N 0 0 440.540 3.319 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019631946 556832787 /nfs/dbraw/zinc/83/27/87/556832787.db2.gz URANUTUBYNJBMT-UQIDSAAFSA-N 0 0 440.540 3.319 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000019927865 556945670 /nfs/dbraw/zinc/94/56/70/556945670.db2.gz DRCSYXVNQMIMIC-NRFANRHFSA-N 0 0 442.462 3.265 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000019927934 556945846 /nfs/dbraw/zinc/94/58/46/556945846.db2.gz FWHRNIJERFTWQU-OAQYLSRUSA-N 0 0 442.462 3.265 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)c([O-])c1 ZINC000020309744 557007245 /nfs/dbraw/zinc/00/72/45/557007245.db2.gz AEEBTKMVFJGEMW-FQEVSTJZSA-N 0 0 428.460 3.070 50 30 IGEARN COc1cc(CC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc(OC)c1OC ZINC000010719089 557020713 /nfs/dbraw/zinc/02/07/13/557020713.db2.gz MBHSNNISPMAPFT-UHFFFAOYSA-N 0 0 440.496 3.362 50 30 IGEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NC[C@@H]1CCCO1 ZINC000046132187 557036905 /nfs/dbraw/zinc/03/69/05/557036905.db2.gz MIJYALWJGPVMIC-KRWDZBQOSA-N 0 0 427.501 3.398 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(F)c2)cc(OC)c1OC ZINC000046131939 557040190 /nfs/dbraw/zinc/04/01/90/557040190.db2.gz XVXRWOHQTAEICF-KRWDZBQOSA-N 0 0 431.464 3.228 50 30 IGEARN O=S(=O)(c1cccc(-c2csc(N=NCc3ccccc3F)n2)c1)N1CCOCC1 ZINC000017249034 557042344 /nfs/dbraw/zinc/04/23/44/557042344.db2.gz HQFBAQNKNZDXHA-LPYMAVHISA-N 0 0 446.529 3.416 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(=O)OCC)s2)cc1 ZINC000017297442 557047435 /nfs/dbraw/zinc/04/74/35/557047435.db2.gz HWIASIKRZHZUKF-UHFFFAOYSA-N 0 0 449.554 3.243 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)nnc1C1CC1 ZINC000048325251 557066277 /nfs/dbraw/zinc/06/62/77/557066277.db2.gz AFVFSCXDEIDFMC-UHFFFAOYSA-N 0 0 428.486 3.069 50 30 IGEARN C=CCN1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2cc(C)cc(C)c2)CC1 ZINC000033300595 557082382 /nfs/dbraw/zinc/08/23/82/557082382.db2.gz VDBYMNLWOGJMDR-UHFFFAOYSA-N 0 0 432.524 3.097 50 30 IGEARN C=CCNC(=O)Cn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(Cc2ccccc2)c1C ZINC000033324773 557106945 /nfs/dbraw/zinc/10/69/45/557106945.db2.gz ZKAIKKVZSPWBHE-UHFFFAOYSA-N 0 0 427.508 3.068 50 30 IGEARN CNC(=O)c1nnn(N=Cc2ccc(Cl)cc2)c1OCC(=O)c1ccc(Cl)cc1 ZINC000033337976 557118913 /nfs/dbraw/zinc/11/89/13/557118913.db2.gz ZDINWLBQHKMKIJ-RMORIDSASA-N 0 0 432.267 3.088 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1C ZINC000096295622 557194262 /nfs/dbraw/zinc/19/42/62/557194262.db2.gz CEKBHIWJHRTRDT-OAQYLSRUSA-N 0 0 432.480 3.264 50 30 IGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(C(F)(F)F)c1 ZINC000100874682 557197057 /nfs/dbraw/zinc/19/70/57/557197057.db2.gz VVGBTLKCXWTYJY-QJOMJCCJSA-N 0 0 441.456 3.296 50 30 IGEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1 ZINC000018093523 557236286 /nfs/dbraw/zinc/23/62/86/557236286.db2.gz YDRAGTCMYREUKT-IPQBESIJSA-N 0 0 445.516 3.153 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299224 557270542 /nfs/dbraw/zinc/27/05/42/557270542.db2.gz CTKMAAWMUCIHRG-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1 ZINC000101028734 557281656 /nfs/dbraw/zinc/28/16/56/557281656.db2.gz LHHMOIVDJSXHHH-NUEKZKHPSA-N 0 0 428.491 3.498 50 30 IGEARN CCCCc1c(C)nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccco3)nn2c1=O ZINC000101878763 557304615 /nfs/dbraw/zinc/30/46/15/557304615.db2.gz FZYVBVPMOYIWOA-UHFFFAOYSA-N 0 0 430.468 3.380 50 30 IGEARN Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(S(=O)(=O)/N=C3/CCCN3C)cc1)C2 ZINC000102787660 557308437 /nfs/dbraw/zinc/30/84/37/557308437.db2.gz RYDWMAMJKQFFPE-OBOGJDLMSA-N 0 0 429.567 3.463 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000002869136 557312511 /nfs/dbraw/zinc/31/25/11/557312511.db2.gz VLOIIRTWBBHCPO-GFCCVEGCSA-N 0 0 446.533 3.282 50 30 IGEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc21)S(C)(=O)=O ZINC000002838438 557324263 /nfs/dbraw/zinc/32/42/63/557324263.db2.gz NOQBSEJGSJMONT-UHFFFAOYSA-N 0 0 437.521 3.160 50 30 IGEARN CCCCCn1nc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c2ccccc2c1=O ZINC000014240086 557327770 /nfs/dbraw/zinc/32/77/70/557327770.db2.gz UDFOUKMRSKTWRS-UHFFFAOYSA-N 0 0 443.551 3.416 50 30 IGEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OCC ZINC000033271318 557328624 /nfs/dbraw/zinc/32/86/24/557328624.db2.gz IAIZSBDWSKNHIK-INIZCTEOSA-N 0 0 445.483 3.056 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000100129496 557330147 /nfs/dbraw/zinc/33/01/47/557330147.db2.gz RUNDXUQURDLLHT-UZLBHIALSA-N 0 0 447.491 3.129 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102505393 557339682 /nfs/dbraw/zinc/33/96/82/557339682.db2.gz LFJQUVIZKAPBMQ-YDJIHCHBSA-N 0 0 432.436 3.303 50 30 IGEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000100213198 557369180 /nfs/dbraw/zinc/36/91/80/557369180.db2.gz XIOVRPASDWBGJG-RWUVGJFLSA-N 0 0 441.509 3.462 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102799627 557389886 /nfs/dbraw/zinc/38/98/86/557389886.db2.gz KCDIHAAEUWWOHN-UDOZCRMJSA-N 0 0 438.436 3.204 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1OC ZINC000102864061 557403736 /nfs/dbraw/zinc/40/37/36/557403736.db2.gz FNMBVHZPEGSWKX-MRJHHRETSA-N 0 0 431.448 3.116 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000102895592 557406322 /nfs/dbraw/zinc/40/63/22/557406322.db2.gz LGJUHQHNOKJJTP-MOBKVPTQSA-N 0 0 428.444 3.475 50 30 IGEARN CCOC(=O)c1[nH]c(=O)[nH]c1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000103768045 557441543 /nfs/dbraw/zinc/44/15/43/557441543.db2.gz AOSSAIUGHJNSEQ-UHFFFAOYSA-N 0 0 446.500 3.366 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000104241635 557453797 /nfs/dbraw/zinc/45/37/97/557453797.db2.gz QEIZYEAPGRDTKM-GHNGSUTGSA-N 0 0 432.929 3.155 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1 ZINC000000847009 557829019 /nfs/dbraw/zinc/82/90/19/557829019.db2.gz JXBRATFBLNSNCV-NJGYHNCTSA-N 0 0 428.282 3.419 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(O)c1 ZINC000239038770 557842570 /nfs/dbraw/zinc/84/25/70/557842570.db2.gz DXBGEEHCVDWSJQ-JBZDTAIVSA-N 0 0 439.508 3.491 50 30 IGEARN CC(=O)OC1CC(C)(C)N(OC(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)(C)C1 ZINC000003618316 562936784 /nfs/dbraw/zinc/93/67/84/562936784.db2.gz OSGJNVRENNHKQW-UHFFFAOYSA-N 0 0 430.501 3.106 50 30 IGEARN C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004312841 562943064 /nfs/dbraw/zinc/94/30/64/562943064.db2.gz BVULMRCHWRULCZ-OAQYLSRUSA-N 0 0 428.554 3.147 50 30 IGEARN CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C#N)c1C ZINC000008680885 562961622 /nfs/dbraw/zinc/96/16/22/562961622.db2.gz SSOPJEYHIRYURX-UHFFFAOYSA-N 0 0 428.499 3.016 50 30 IGEARN COc1cc(/C=C2\S/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)NC2=O)ccc1O ZINC000008683971 562962068 /nfs/dbraw/zinc/96/20/68/562962068.db2.gz RKUZKQLXNHPGSY-PDGQHHTCSA-N 0 0 436.493 3.090 50 30 IGEARN CSc1cccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009530015 562972945 /nfs/dbraw/zinc/97/29/45/562972945.db2.gz HKFHPCPECNALHC-DLBZAZTESA-N 0 0 433.580 3.150 50 30 IGEARN N#Cc1c2c3c(nc(N)c2c(N)nc1N1CCCCCC1)N(c1ccc(F)cc1)C(=O)C3 ZINC000025480138 563027528 /nfs/dbraw/zinc/02/75/28/563027528.db2.gz DKZLAMAOGAFZND-UHFFFAOYSA-N 0 0 431.475 3.406 50 30 IGEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1cccc(NC(=O)c2ccco2)c1 ZINC000025128393 568637101 /nfs/dbraw/zinc/63/71/01/568637101.db2.gz QXUGHTKJNSYEKD-UHFFFAOYSA-N 0 0 442.479 3.312 50 30 IGEARN COc1ccc(-c2cnc3ncnn3c2N2CCN(c3ccc(C#N)cc3)CC2)cc1OC ZINC000025144813 568640902 /nfs/dbraw/zinc/64/09/02/568640902.db2.gz OZHNSPWYHRWPIR-UHFFFAOYSA-N 0 0 441.495 3.007 50 30 IGEARN Cc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2)cc1 ZINC000025530080 568662872 /nfs/dbraw/zinc/66/28/72/568662872.db2.gz WIPGOZYOEDMDDC-DEOSSOPVSA-N 0 0 433.533 3.393 50 30 IGEARN CC(C)COC(=O)C1C=CC(=NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)C=C1 ZINC000334158375 568750825 /nfs/dbraw/zinc/75/08/25/568750825.db2.gz JSTYZBDMIGOSAA-UHFFFAOYSA-N 0 0 429.494 3.336 50 30 IGEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000046022198 568784931 /nfs/dbraw/zinc/78/49/31/568784931.db2.gz IIPOCZMOOSRIKI-NRFANRHFSA-N 0 0 440.519 3.098 50 30 IGEARN COc1ccccc1C(=O)NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 ZINC000001410053 568787480 /nfs/dbraw/zinc/78/74/80/568787480.db2.gz ICLLBAJZQPPBHW-UHFFFAOYSA-N 0 0 448.500 3.311 50 30 IGEARN C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000084715030 568800168 /nfs/dbraw/zinc/80/01/68/568800168.db2.gz ILIBPDODKPHDEG-QGZVFWFLSA-N 0 0 431.471 3.417 50 30 IGEARN C=CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000008722300 568816311 /nfs/dbraw/zinc/81/63/11/568816311.db2.gz YGOWOJJQRGBHEI-SFQUDFHCSA-N 0 0 430.258 3.430 50 30 IGEARN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(N)cc1 ZINC000009290995 568818227 /nfs/dbraw/zinc/81/82/27/568818227.db2.gz NBPUSXBPBWSGNP-UHFFFAOYSA-N 0 0 434.569 3.154 50 30 IGEARN C#CCN(C(=O)CC[C@@]1(Cc2ccc(OC)c(OC)c2)CCC(=O)N1)C1CCCCC1 ZINC000011974737 568821045 /nfs/dbraw/zinc/82/10/45/568821045.db2.gz VKGSDGYEZZBODA-RUZDIDTESA-N 0 0 426.557 3.470 50 30 IGEARN C=C(Cl)CSc1nnc(CCNC(=O)c2ccccn2)n1-c1ccc(OC)cc1 ZINC000011913174 568821138 /nfs/dbraw/zinc/82/11/38/568821138.db2.gz KWPNPPCROVTMRH-UHFFFAOYSA-N 0 0 429.933 3.488 50 30 IGEARN C=CCn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1C1CCCCC1 ZINC000014250788 568825581 /nfs/dbraw/zinc/82/55/81/568825581.db2.gz QUBZUIGRZVQUNA-UHFFFAOYSA-N 0 0 426.590 3.348 50 30 IGEARN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1csc(C)n1)C2 ZINC000014743716 568827032 /nfs/dbraw/zinc/82/70/32/568827032.db2.gz DMFXYAUNHIPYSV-KRWDZBQOSA-N 0 0 431.631 3.012 50 30 IGEARN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1cnc(S(=O)(=O)CCOC)n1Cc1ccccc1 ZINC000015073498 568827937 /nfs/dbraw/zinc/82/79/37/568827937.db2.gz VSUNPUKAESCHHS-TZIWHRDSSA-N 0 0 429.586 3.447 50 30 IGEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(C)(=O)=O ZINC000016248411 568829398 /nfs/dbraw/zinc/82/93/98/568829398.db2.gz WQMOTZVUFRYPDP-UHFFFAOYSA-N 0 0 427.526 3.127 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1cccnc1 ZINC000016394007 568829644 /nfs/dbraw/zinc/82/96/44/568829644.db2.gz ZEUONTRALPJHLH-UHFFFAOYSA-N 0 0 426.458 3.174 50 30 IGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923929 568855543 /nfs/dbraw/zinc/85/55/43/568855543.db2.gz RLJTTZOMNZIKHP-WIYYLYMNSA-N 0 0 442.468 3.281 50 30 IGEARN C[C@H](NC(=O)CN(C)S(=O)(=O)Cc1ccccc1C#N)C12CC3CC(CC(C3)C1)C2 ZINC000013000216 568898053 /nfs/dbraw/zinc/89/80/53/568898053.db2.gz NBSRJDOHFMDWGO-LXGFQCHUSA-N 0 0 429.586 3.041 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000104187996 568900739 /nfs/dbraw/zinc/90/07/39/568900739.db2.gz YLUWNVITJIDRND-LFVOPCPISA-N 0 0 430.888 3.077 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000238882269 568909949 /nfs/dbraw/zinc/90/99/49/568909949.db2.gz DAOSJZIPIYEFIR-WTGRHJARSA-N 0 0 435.476 3.473 50 30 IGEARN COC(=O)COc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)cc1 ZINC000016606331 568925368 /nfs/dbraw/zinc/92/53/68/568925368.db2.gz NUJVSBRLDPFWRM-XDHOZWIPSA-N 0 0 425.412 3.255 50 30 IGEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)c(C#N)c1C ZINC000016689814 568938253 /nfs/dbraw/zinc/93/82/53/568938253.db2.gz HCWJKZYEXNHTJH-INIZCTEOSA-N 0 0 433.555 3.288 50 30 IGEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)c(C#N)c1C ZINC000016689815 568938297 /nfs/dbraw/zinc/93/82/97/568938297.db2.gz HCWJKZYEXNHTJH-MRXNPFEDSA-N 0 0 433.555 3.288 50 30 IGEARN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)CCC(=O)Nc1ccc(C#N)cc1 ZINC000064866575 568974642 /nfs/dbraw/zinc/97/46/42/568974642.db2.gz BFUOKQZSRKPQPI-UHFFFAOYSA-N 0 0 425.466 3.333 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(OC)cc3)S2)cc1 ZINC000252607296 569194737 /nfs/dbraw/zinc/19/47/37/569194737.db2.gz GZNYEJVGPRLRJY-GOSISDBHSA-N 0 0 441.509 3.462 50 30 IGEARN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccccc3OC)S2)cc1 ZINC000252619410 569198177 /nfs/dbraw/zinc/19/81/77/569198177.db2.gz LOSNGPRXYPKGJF-QGZVFWFLSA-N 0 0 427.482 3.072 50 30 IGEARN CC(=NNc1nnc(SCC(=O)NC2C3CC4CC(C3)CC2C4)[nH]1)c1ccccn1 ZINC000253476396 569208731 /nfs/dbraw/zinc/20/87/31/569208731.db2.gz HQDHNNCGYJORMA-UHFFFAOYSA-N 0 0 425.562 3.069 50 30 IGEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3cccc(F)c3)n1CC(C)C)c2=O ZINC000252666157 569209577 /nfs/dbraw/zinc/20/95/77/569209577.db2.gz AQRYJBKSTQMZCQ-UHFFFAOYSA-N 0 0 429.455 3.366 50 30 IGEARN CN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000002376213 569289412 /nfs/dbraw/zinc/28/94/12/569289412.db2.gz RFDDSOKKPJPZHR-IBGZPJMESA-N 0 0 441.944 3.074 50 30 IGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccc(F)c3)n1CC(C)C)c2=O ZINC000009159444 569293951 /nfs/dbraw/zinc/29/39/51/569293951.db2.gz AQRYJBKSTQMZCQ-SGWCAAJKSA-N 0 0 429.455 3.366 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccc(F)c1 ZINC000020310167 569360033 /nfs/dbraw/zinc/36/00/33/569360033.db2.gz VRVJVRVIFPOKAO-OAQYLSRUSA-N 0 0 442.487 3.460 50 30 IGEARN C=C(Br)CNC(=O)/C=C\c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000096311203 569392656 /nfs/dbraw/zinc/39/26/56/569392656.db2.gz LHLNGEMWSRTTEI-FLIBITNWSA-N 0 0 427.364 3.289 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000096900246 569402475 /nfs/dbraw/zinc/40/24/75/569402475.db2.gz DSIZOJWDUWMTSQ-SFEJASTKSA-N 0 0 442.562 3.123 50 30 IGEARN CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2oc(C)c(C)c2C#N)cc1OCC ZINC000029122101 569427303 /nfs/dbraw/zinc/42/73/03/569427303.db2.gz UFWXAEUWBDCRNZ-UHFFFAOYSA-N 0 0 428.489 3.075 50 30 IGEARN CCCOc1c(Br)cc(C=NNC(=S)NC[C@@H]2CCCO2)cc1OC ZINC000254736808 569429251 /nfs/dbraw/zinc/42/92/51/569429251.db2.gz GKMBPFDNLABRQA-ZDUSSCGKSA-N 0 0 430.368 3.224 50 30 IGEARN N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000032095714 569459824 /nfs/dbraw/zinc/45/98/24/569459824.db2.gz YJYZLYKFTIZUAE-GOSISDBHSA-N 0 0 440.301 3.145 50 30 IGEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)N2CCOCC2)c1 ZINC000008769391 569475066 /nfs/dbraw/zinc/47/50/66/569475066.db2.gz JCJMUKIQTNEFEE-XBXARRHUSA-N 0 0 427.453 3.440 50 30 IGEARN CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2C1=O ZINC000008824156 569477202 /nfs/dbraw/zinc/47/72/02/569477202.db2.gz SODBLKCWIMABIU-UHFFFAOYSA-N 0 0 425.466 3.057 50 30 IGEARN Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000008836202 569478030 /nfs/dbraw/zinc/47/80/30/569478030.db2.gz ORSOCBRBEXRDQX-MUFRIFMGSA-N 0 0 435.491 3.416 50 30 IGEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(Cl)cc4)c(=O)n32)cc1 ZINC000008854000 569479609 /nfs/dbraw/zinc/47/96/09/569479609.db2.gz DAJHZNRROQGOMF-SRKIZSPNSA-N 0 0 438.936 3.486 50 30 IGEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)o1 ZINC000040133878 569490425 /nfs/dbraw/zinc/49/04/25/569490425.db2.gz VKZISRFQIDNXRD-UHFFFAOYSA-N 0 0 426.454 3.150 50 30 IGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000009019346 569496901 /nfs/dbraw/zinc/49/69/01/569496901.db2.gz RUIQJGLOGQLODR-OAQYLSRUSA-N 0 0 441.480 3.327 50 30 IGEARN Cc1oc(-c2nc(C#N)c(NCCC3=CCCCC3)o2)cc1S(=O)(=O)N1CCOCC1 ZINC000040267308 569497379 /nfs/dbraw/zinc/49/73/79/569497379.db2.gz CFQSHNJOVMRHDU-UHFFFAOYSA-N 0 0 446.529 3.438 50 30 IGEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C ZINC000009060520 569499457 /nfs/dbraw/zinc/49/94/57/569499457.db2.gz XEKWNNIQRZJLGW-FQEVSTJZSA-N 0 0 429.469 3.284 50 30 IGEARN COc1cc2[nH]c3c([nH]c(=O)n(N=Cc4ccc(Cl)cc4Cl)c3=O)c2cc1OC ZINC000009087435 569500805 /nfs/dbraw/zinc/50/08/05/569500805.db2.gz DFOKREXAFGJHCU-GZIVZEMBSA-N 0 0 433.251 3.377 50 30 IGEARN Cc1c2cccc(Cl)c2oc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009125794 569504691 /nfs/dbraw/zinc/50/46/91/569504691.db2.gz YIEMHKRMCDCVEM-UHFFFAOYSA-N 0 0 443.912 3.413 50 30 IGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000009128580 569505413 /nfs/dbraw/zinc/50/54/13/569505413.db2.gz YSSJZPQPEIBELI-UHFFFAOYSA-N 0 0 443.525 3.149 50 30 IGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@]12CCC(=O)N1c1ccccc1S2 ZINC000009256870 569516784 /nfs/dbraw/zinc/51/67/84/569516784.db2.gz NTOXFUJKYOKEJN-HXUWFJFHSA-N 0 0 443.506 3.051 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290035 569519700 /nfs/dbraw/zinc/51/97/00/569519700.db2.gz ROZYKCRHYBLYNP-UHFFFAOYSA-N 0 0 430.515 3.005 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)c3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009422299 569532833 /nfs/dbraw/zinc/53/28/33/569532833.db2.gz LJGXNRLGHZKEHM-FWRKBDRZSA-N 0 0 449.985 3.321 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)c3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009422300 569532854 /nfs/dbraw/zinc/53/28/54/569532854.db2.gz LJGXNRLGHZKEHM-BZHIBMDNSA-N 0 0 449.985 3.321 50 30 IGEARN C=CCN1c2ccccc2[C@]2(c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC)C1=O ZINC000009431967 569534303 /nfs/dbraw/zinc/53/43/03/569534303.db2.gz XFKYWNUNNSLHDM-VWLOTQADSA-N 0 0 448.450 3.201 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1 ZINC000009452690 569536509 /nfs/dbraw/zinc/53/65/09/569536509.db2.gz RVFJTAGKELLEKQ-RXUIDFICSA-N 0 0 442.562 3.277 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000009453383 569536583 /nfs/dbraw/zinc/53/65/83/569536583.db2.gz REPMPITYJPCZMW-IOGQSSPCSA-N 0 0 434.970 3.180 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009487890 569539855 /nfs/dbraw/zinc/53/98/55/569539855.db2.gz QJKKXIYJWLFFBQ-ZSBAHVMLSA-N 0 0 434.583 3.461 50 30 IGEARN CCOc1ccc(N(Cc2ccc(C#N)cc2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009530090 569544988 /nfs/dbraw/zinc/54/49/88/569544988.db2.gz RAQOJXZODIAJHJ-WOJBJXKFSA-N 0 0 427.551 3.232 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009580702 569548822 /nfs/dbraw/zinc/54/88/22/569548822.db2.gz QJKKXIYJWLFFBQ-DBWZVEGISA-N 0 0 434.583 3.461 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000009581099 569549149 /nfs/dbraw/zinc/54/91/49/569549149.db2.gz HURABYDMRMGOGI-NCUQJHPUSA-N 0 0 432.542 3.450 50 30 IGEARN N#Cc1ccsc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000009586445 569549661 /nfs/dbraw/zinc/54/96/61/569549661.db2.gz TWTNSGRGQIABCF-UHFFFAOYSA-N 0 0 430.445 3.114 50 30 IGEARN COC(=O)C(C(=O)CSc1nnc(-c2ccc(OC)cc2)o1)=C1Nc2ccccc2N1 ZINC000009633168 569554166 /nfs/dbraw/zinc/55/41/66/569554166.db2.gz RQYBXEMKBSAJDV-UHFFFAOYSA-N 0 0 438.465 3.329 50 30 IGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2cc(C)ccc2OC)n(C)c1=O ZINC000009713434 569562577 /nfs/dbraw/zinc/56/25/77/569562577.db2.gz OYDAKBAAZGYHLG-UHFFFAOYSA-N 0 0 441.491 3.309 50 30 IGEARN CC[C@@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000010278777 569580393 /nfs/dbraw/zinc/58/03/93/569580393.db2.gz OZWNJJHHYNUFTL-UTKZUKDTSA-N 0 0 426.538 3.418 50 30 IGEARN N#Cc1ccc(N2CCS(=NS(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000008649030 132289124 /nfs/dbraw/zinc/28/91/24/132289124.db2.gz WHQUTAQHERKJEW-UHFFFAOYSA-N 0 0 438.918 3.131 50 30 IGEARN C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)ccc1OC ZINC000040267480 518318590 /nfs/dbraw/zinc/31/85/90/518318590.db2.gz ISIUVXGTYHZFCS-INIZCTEOSA-N 0 0 443.467 3.071 50 30 IGEARN C#CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002997039 518322268 /nfs/dbraw/zinc/32/22/68/518322268.db2.gz PZTHVAGEUSMNJF-YBFXNURJSA-N 0 0 427.707 3.427 50 30 IGEARN C#CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC ZINC000021523782 518331753 /nfs/dbraw/zinc/33/17/53/518331753.db2.gz CYNOAQGAAQREPF-OAQYLSRUSA-N 0 0 449.536 3.383 50 30 IGEARN C/C(=N\NS(=O)(=O)c1ccc(C(C)C)cc1)c1cccc(NC(=O)c2ccnn2C)c1 ZINC000019630081 518462769 /nfs/dbraw/zinc/46/27/69/518462769.db2.gz FKXIQVBZSYAIQD-PCLIKHOPSA-N 0 0 439.541 3.498 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)NCC ZINC000036122393 518754097 /nfs/dbraw/zinc/75/40/97/518754097.db2.gz HCITUFSEPKILDU-HXUWFJFHSA-N 0 0 443.569 3.479 50 30 IGEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccc(C)cc1 ZINC000036019035 518761138 /nfs/dbraw/zinc/76/11/38/518761138.db2.gz PXSPSVLLSMUBQB-UHFFFAOYSA-N 0 0 432.542 3.279 50 30 IGEARN C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C[C@H](O)COC(C)C ZINC000036206603 518801854 /nfs/dbraw/zinc/80/18/54/518801854.db2.gz OFVBSYOUAHTEDI-INIZCTEOSA-N 0 0 443.569 3.434 50 30 IGEARN C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)cc21 ZINC000032593399 518835930 /nfs/dbraw/zinc/83/59/30/518835930.db2.gz NZZSCXMZRZCARN-UHFFFAOYSA-N 0 0 433.420 3.277 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000001806127 518970732 /nfs/dbraw/zinc/97/07/32/518970732.db2.gz QFRJUDWUWMOSRF-LYPXWFNGSA-N 0 0 440.521 3.165 50 30 IGEARN C=CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156919 518988885 /nfs/dbraw/zinc/98/88/85/518988885.db2.gz MUIGZNJXDWFGAA-SFHVURJKSA-N 0 0 439.581 3.429 50 30 IGEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OCC ZINC000033088096 519042783 /nfs/dbraw/zinc/04/27/83/519042783.db2.gz DKCMURYCYNCHAY-INIZCTEOSA-N 0 0 445.483 3.056 50 30 IGEARN C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(OC)cc1 ZINC000016091110 519200816 /nfs/dbraw/zinc/20/08/16/519200816.db2.gz KRRJBAQXQGWFTA-UHFFFAOYSA-N 0 0 435.509 3.217 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)NCc2ccccc2)c1C ZINC000021807207 519270445 /nfs/dbraw/zinc/27/04/45/519270445.db2.gz VUTKKHGYJLDBSC-UHFFFAOYSA-N 0 0 427.508 3.301 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccccc2OC)c1C ZINC000064813514 519270879 /nfs/dbraw/zinc/27/08/79/519270879.db2.gz XMFMPXGLIGCIRA-UHFFFAOYSA-N 0 0 429.480 3.242 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3ccccc3OCC)CC2)c1=O ZINC000064579416 519271744 /nfs/dbraw/zinc/27/17/44/519271744.db2.gz KJFGRVLJFRCCEB-UHFFFAOYSA-N 0 0 448.527 3.167 50 30 IGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000012808804 519807803 /nfs/dbraw/zinc/80/78/03/519807803.db2.gz KKWWLMCIKXQTCE-UPCLLVRISA-N 0 0 438.528 3.113 50 30 IGEARN CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009448778 519836690 /nfs/dbraw/zinc/83/66/90/519836690.db2.gz PMULJQVOEVFKBT-MFHOCOOASA-N 0 0 444.578 3.490 50 30 IGEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102880291 519839489 /nfs/dbraw/zinc/83/94/89/519839489.db2.gz LBSLSBWCSDPCHZ-ZHHPLPSFSA-N 0 0 449.551 3.349 50 30 IGEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O ZINC000006194082 520479786 /nfs/dbraw/zinc/47/97/86/520479786.db2.gz ZAKSPQUYXNJMQL-ZFMLPXDISA-N 0 0 434.492 3.293 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12c1ccccc1NC2=O ZINC000006545791 520529793 /nfs/dbraw/zinc/52/97/93/520529793.db2.gz XQDHFJMJHJBIOX-SGANQWHYSA-N 0 0 430.460 3.041 50 30 IGEARN CC1(C)Cc2c(C#N)c(SCC(=O)Nc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000015835649 520575503 /nfs/dbraw/zinc/57/55/03/520575503.db2.gz PIXJYIDASYJWSU-UHFFFAOYSA-N 0 0 438.553 3.372 50 30 IGEARN CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000001215710 520591423 /nfs/dbraw/zinc/59/14/23/520591423.db2.gz JEUCFIUNOQAHHM-YBFXNURJSA-N 0 0 427.320 3.477 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102506654 520842497 /nfs/dbraw/zinc/84/24/97/520842497.db2.gz ZDMYJGUKOWRGLN-MRJHHRETSA-N 0 0 441.480 3.258 50 30 IGEARN CC1=CC(=O)C=C/C1=N\OC1=C(O/N=C2/C=CC(=O)C=C2C)C(=O)c2ccccc2C1=O ZINC000097997096 520848950 /nfs/dbraw/zinc/84/89/50/520848950.db2.gz CHBMXZUHZNGNGV-GAHATOAQSA-N 0 0 428.400 3.193 50 30 IGEARN CCOc1ccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(CCOC)c3=O)cc1 ZINC000002427382 520856511 /nfs/dbraw/zinc/85/65/11/520856511.db2.gz PXZDBBMPRXOCRL-VULFUBBASA-N 0 0 442.479 3.222 50 30 IGEARN CC1CCN(c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C[C@H]2CCCO2)CC1 ZINC000024746583 521049967 /nfs/dbraw/zinc/04/99/67/521049967.db2.gz LRCKNNDSYDLSAM-LJQANCHMSA-N 0 0 440.573 3.296 50 30 IGEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc2c(c1)OCO2 ZINC000008435586 521520388 /nfs/dbraw/zinc/52/03/88/521520388.db2.gz PHOBIOYGIJRDAP-NKWDDMGQSA-N 0 0 427.482 3.404 50 30 IGEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008836756 521523188 /nfs/dbraw/zinc/52/31/88/521523188.db2.gz VUJNONPQHFNAHH-FNWSHLARSA-N 0 0 441.509 3.462 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100973130 521529351 /nfs/dbraw/zinc/52/93/51/521529351.db2.gz VJPJYPMQIVRBAQ-NXHAUGRDSA-N 0 0 437.568 3.094 50 30 IGEARN CC[C@H](C)[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O ZINC000012893711 521826888 /nfs/dbraw/zinc/82/68/88/521826888.db2.gz XBSOMFHBXWLKPH-ZPQSMSLMSA-N 0 0 425.481 3.213 50 30 IGEARN COc1cc(N=C2NC(=O)SC2=Cc2ccc(OC)c(OCC(N)=O)c2)cc(OC)c1 ZINC000095473236 522014349 /nfs/dbraw/zinc/01/43/49/522014349.db2.gz HPDXKKWYIMHXRJ-CNHKJKLMSA-N 0 0 443.481 3.308 50 30 IGEARN CC[C@H](C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013058310 522040988 /nfs/dbraw/zinc/04/09/88/522040988.db2.gz ZLHNYIYYZFGWLD-HNNXBMFYSA-N 0 0 435.571 3.472 50 30 IGEARN COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000000657156 522218555 /nfs/dbraw/zinc/21/85/55/522218555.db2.gz NVZYJYZWQRIHJY-KWMZMRFFSA-N 0 0 437.451 3.223 50 30 IGEARN COC[C@@H](C)n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000013135030 522283157 /nfs/dbraw/zinc/28/31/57/522283157.db2.gz WDWMRXOCCQTQMK-HZPDHXFCSA-N 0 0 428.558 3.427 50 30 IGEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1cc(OC)c(O)c(OC)c1 ZINC000049548338 522352556 /nfs/dbraw/zinc/35/25/56/522352556.db2.gz QCBJPUDWNOBUFS-SFHVURJKSA-N 0 0 427.457 3.051 50 30 IGEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3O)C2)cc(OC)c1OC ZINC000013483932 522958949 /nfs/dbraw/zinc/95/89/49/522958949.db2.gz FBAUXENETFGTEJ-DMZKTXOQSA-N 0 0 448.479 3.425 50 30 IGEARN COc1ccc(-c2csc(C3=C(N)N(C[C@@H]4COc5ccccc5O4)CC3=O)n2)cc1 ZINC000218467974 523161255 /nfs/dbraw/zinc/16/12/55/523161255.db2.gz LXDULUDSSAKTEY-MRXNPFEDSA-N 0 0 435.505 3.171 50 30 IGEARN COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)c(OC)c1 ZINC000020767205 523464766 /nfs/dbraw/zinc/46/47/66/523464766.db2.gz KRPHOFXFDMJGJU-UHFFFAOYSA-N 0 0 442.516 3.206 50 30 IGEARN CCc1c(C#N)c(N)nc(SCCSc2nc(N)c(C#N)c(CC)c2C#N)c1C#N ZINC000020840527 523678392 /nfs/dbraw/zinc/67/83/92/523678392.db2.gz MGSULHIGUKCYHH-UHFFFAOYSA-N 0 0 434.554 3.137 50 30 IGEARN CN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccccc2)c2ccccc2S1(=O)=O ZINC000021168297 523737428 /nfs/dbraw/zinc/73/74/28/523737428.db2.gz JSMXBAPNVVSGRE-UHFFFAOYSA-N 0 0 448.500 3.067 50 30 IGEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3cc(OC)ccc3N2[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008972247 523827117 /nfs/dbraw/zinc/82/71/17/523827117.db2.gz FROGISDDCMUVBR-SVPADUAOSA-N 0 0 447.447 3.243 50 30 IGEARN CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1(C#N)CCCCC1 ZINC000013145487 523831872 /nfs/dbraw/zinc/83/18/72/523831872.db2.gz JMTFJHDYIYNHTO-UHFFFAOYSA-N 0 0 443.569 3.243 50 30 IGEARN CCc1ccc(/C=C2\Oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1 ZINC000012442600 523873413 /nfs/dbraw/zinc/87/34/13/523873413.db2.gz MPUMBAFVNGFULI-BYINCCNUSA-N 0 0 425.506 3.204 50 30 IGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000035770613 524033902 /nfs/dbraw/zinc/03/39/02/524033902.db2.gz KZIUXFJODKMFJP-HJPXNBQTSA-N 0 0 447.491 3.063 50 30 IGEARN COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000013689875 524742982 /nfs/dbraw/zinc/74/29/82/524742982.db2.gz MTLLHEAVTNPDCL-OAQYLSRUSA-N 0 0 432.480 3.219 50 30 IGEARN C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)N(CCC#N)c1ccccc1 ZINC000036204372 525880726 /nfs/dbraw/zinc/88/07/26/525880726.db2.gz SCSXYCOSNZRDPN-KRWDZBQOSA-N 0 0 436.464 3.299 50 30 IGEARN O=C([O-])c1ccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccccn3)CC2)cc1 ZINC000021046809 526360242 /nfs/dbraw/zinc/36/02/42/526360242.db2.gz BSCMSGLHTMJOOI-UHFFFAOYSA-N 0 0 429.524 3.422 50 30 IGEARN N#C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Br)c1 ZINC000089774388 526497191 /nfs/dbraw/zinc/49/71/91/526497191.db2.gz PUHCSTHVELBCRW-OAHLLOKOSA-N 0 0 443.269 3.369 50 30 IGEARN N#C[C@H](C(=O)C1CCN(C(=O)c2cccnc2)CC1)c1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000040150580 526504302 /nfs/dbraw/zinc/50/43/02/526504302.db2.gz WSVTZPLZENTFHG-QGZVFWFLSA-N 0 0 435.871 3.112 50 30 IGEARN O=C1c2ccc3c(c2O/C1=C\c1c(F)cccc1Cl)CN([C@H]1CCS(=O)(=O)C1)CO3 ZINC000012442584 527124989 /nfs/dbraw/zinc/12/49/89/527124989.db2.gz PHTCRRFNWBDADO-SEAWGRMISA-N 0 0 449.887 3.434 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000013557252 527221517 /nfs/dbraw/zinc/22/15/17/527221517.db2.gz AUAWAQRRTXSCDD-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c(C)n1 ZINC000013688912 527223226 /nfs/dbraw/zinc/22/32/26/527223226.db2.gz GMCGGDWOPOFUAA-FQEVSTJZSA-N 0 0 435.459 3.098 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000013557285 527284432 /nfs/dbraw/zinc/28/44/32/527284432.db2.gz ZTRTTYJMSJAMGC-MMCXBBQTSA-N 0 0 448.997 3.222 50 30 IGEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(F)cc1 ZINC000010537132 555693729 /nfs/dbraw/zinc/69/37/29/555693729.db2.gz UMKGHENDGOPXKH-UHFFFAOYSA-N 0 0 433.461 3.270 50 30 IGEARN O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N=C(NN=Cc2ccc3c(c2)OCO3)S1 ZINC000002337684 555769960 /nfs/dbraw/zinc/76/99/60/555769960.db2.gz DBNJDXHMZNFGMM-MSGYXIIISA-N 0 0 430.873 3.019 50 30 IGEARN CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O ZINC000002526283 555785820 /nfs/dbraw/zinc/78/58/20/555785820.db2.gz JPJMNCROLRPFHI-QFIPXVFZSA-N 0 0 436.464 3.157 50 30 IGEARN CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000004199884 555975990 /nfs/dbraw/zinc/97/59/90/555975990.db2.gz DRNCGHOMGZPJMP-FQEVSTJZSA-N 0 0 443.503 3.491 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000004766074 556010533 /nfs/dbraw/zinc/01/05/33/556010533.db2.gz NLMFYFODNRNTMW-LLSQANQASA-N 0 0 447.915 3.143 50 30 IGEARN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1O ZINC000006906033 556109892 /nfs/dbraw/zinc/10/98/92/556109892.db2.gz NUOZXQZTJBLQNW-HZHRSRAPSA-N 0 0 441.536 3.021 50 30 IGEARN CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O ZINC000008434757 556172733 /nfs/dbraw/zinc/17/27/33/556172733.db2.gz GTRAWDQSCWWSLU-UHFFFAOYSA-N 0 0 425.533 3.418 50 30 IGEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1 ZINC000008443001 556177962 /nfs/dbraw/zinc/17/79/62/556177962.db2.gz HQDWQWUYEGISSY-LJQANCHMSA-N 0 0 434.452 3.334 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F ZINC000009471298 556293660 /nfs/dbraw/zinc/29/36/60/556293660.db2.gz FIGVHKPIFIWXJL-HXUWFJFHSA-N 0 0 427.428 3.212 50 30 IGEARN CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000032754860 556324129 /nfs/dbraw/zinc/32/41/29/556324129.db2.gz XXHCAAHHDKIBHQ-GOSISDBHSA-N 0 0 426.498 3.435 50 30 IGEARN CCN(CC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)Nc1ccc(OC)cc1 ZINC000030219077 556491657 /nfs/dbraw/zinc/49/16/57/556491657.db2.gz WQAFCHRPDHHEML-UHFFFAOYSA-N 0 0 426.542 3.406 50 30 IGEARN Cc1ccc(S(=O)(=O)N(C)/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000013154536 556493271 /nfs/dbraw/zinc/49/32/71/556493271.db2.gz MUAVRJSAOCWYRE-QURGRASLSA-N 0 0 428.535 3.451 50 30 IGEARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000032900381 556529174 /nfs/dbraw/zinc/52/91/74/556529174.db2.gz WBBSVSQAQPGRQD-LJQANCHMSA-N 0 0 438.471 3.176 50 30 IGEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O ZINC000032912908 556593544 /nfs/dbraw/zinc/59/35/44/556593544.db2.gz MPMRRABNKQOPRK-UPCLLVRISA-N 0 0 447.495 3.493 50 30 IGEARN Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000032975661 556600414 /nfs/dbraw/zinc/60/04/14/556600414.db2.gz AOLKGVKQKRHVNY-WOJBJXKFSA-N 0 0 437.521 3.343 50 30 IGEARN C=CCN([C@H]1CCc2ccccc21)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000032916400 556615007 /nfs/dbraw/zinc/61/50/07/556615007.db2.gz VZOJECOXFRFFJQ-QFIPXVFZSA-N 0 0 446.594 3.335 50 30 IGEARN COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1F ZINC000016677698 556622640 /nfs/dbraw/zinc/62/26/40/556622640.db2.gz PEXCMJNJXNUSHM-SCWWFSKWSA-N 0 0 432.452 3.287 50 30 IGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2)cc1 ZINC000016737212 556633941 /nfs/dbraw/zinc/63/39/41/556633941.db2.gz YRPVNMJDDCSNGP-NRFANRHFSA-N 0 0 425.481 3.445 50 30 IGEARN COc1cc(CN=Nc2nc(C)cc(C)n2)ccc1OCn1nc(C)c([N+](=O)[O-])c1C ZINC000017094398 556657709 /nfs/dbraw/zinc/65/77/09/556657709.db2.gz KNFFUZMJNMAFAS-UFFVCSGVSA-N 0 0 425.449 3.306 50 30 IGEARN COc1cc(Cl)c(C=Nc2ccccc2Oc2cc(=O)n(C)c(=O)n2C)c(OC)c1 ZINC000252622913 556693206 /nfs/dbraw/zinc/69/32/06/556693206.db2.gz OFSBJUPWYGUIMB-UHFFFAOYSA-N 0 0 429.860 3.298 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F ZINC000019348012 556743468 /nfs/dbraw/zinc/74/34/68/556743468.db2.gz BRNPJHCTICTXMC-IBGZPJMESA-N 0 0 430.501 3.188 50 30 IGEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1 ZINC000002639596 556801601 /nfs/dbraw/zinc/80/16/01/556801601.db2.gz DWKZFDBMKHBOJT-UHFFFAOYSA-N 0 0 448.928 3.157 50 30 IGEARN CCn1c(SCC(=O)OCC(=O)NC2(C#N)CCCC2)nnc1-c1ccc(Cl)cc1 ZINC000008923928 556851265 /nfs/dbraw/zinc/85/12/65/556851265.db2.gz RHEIKEJIOMXHPB-UHFFFAOYSA-N 0 0 447.948 3.206 50 30 IGEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(Cl)ccc2C)c1 ZINC000046133579 557040195 /nfs/dbraw/zinc/04/01/95/557040195.db2.gz XTHJKYYDINRLIH-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Br)c2)c1 ZINC000046135116 557042005 /nfs/dbraw/zinc/04/20/05/557042005.db2.gz VVVIBKXHWWGTFF-UHFFFAOYSA-N 0 0 445.361 3.288 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(OC(F)F)c(OC)c3)cc2C1=O ZINC000017958009 557130439 /nfs/dbraw/zinc/13/04/39/557130439.db2.gz SFYYUKUBPAJRBM-UHFFFAOYSA-N 0 0 430.407 3.351 50 30 IGEARN Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@H](c4ccccn4)[C@@H]3C2=O)c1 ZINC000215705218 557135012 /nfs/dbraw/zinc/13/50/12/557135012.db2.gz CASMQBRWXVWRAC-RZUBCFFCSA-N 0 0 449.466 3.173 50 30 IGEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 ZINC000010986199 557211532 /nfs/dbraw/zinc/21/15/32/557211532.db2.gz MURXHPFVIMZLGW-UHFFFAOYSA-N 0 0 440.550 3.060 50 30 IGEARN O=S(=O)(C(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C(F)(F)F)C(F)(F)F ZINC000100016086 557237270 /nfs/dbraw/zinc/23/72/70/557237270.db2.gz RLLDXJXYMKTGPV-UHFFFAOYSA-N 0 0 446.215 3.250 50 30 IGEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N[C@H]2CC[C@H](O)CC2)C[C@H]1C ZINC000604405948 557239346 /nfs/dbraw/zinc/23/93/46/557239346.db2.gz USHMRVWHXWNDGN-RMMRPTOKSA-N 0 0 435.904 3.057 50 30 IGEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)C12 ZINC000018198309 557250154 /nfs/dbraw/zinc/25/01/54/557250154.db2.gz LOVNLQFATJFHPC-DGIBIBHMSA-N 0 0 437.437 3.392 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101301023 557271190 /nfs/dbraw/zinc/27/11/90/557271190.db2.gz PPDRJLDYGLREHR-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317317 557272877 /nfs/dbraw/zinc/27/28/77/557272877.db2.gz NEGZNXYYZBCJGG-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317319 557272918 /nfs/dbraw/zinc/27/29/18/557272918.db2.gz NEGZNXYYZBCJGG-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)o2)CC1 ZINC000014076479 557296247 /nfs/dbraw/zinc/29/62/47/557296247.db2.gz KOSVRHDGAUDPQZ-UHFFFAOYSA-N 0 0 439.468 3.104 50 30 IGEARN COc1cccc(-c2[n-][nH]c(=S)c2N=Cc2cc(OC)c(OC(C)=O)c(OC)c2)c1 ZINC000102285687 557300824 /nfs/dbraw/zinc/30/08/24/557300824.db2.gz KAUPACMCUBDXKU-AZHVYHFMSA-N 0 0 427.482 3.171 50 30 IGEARN Cc1ccc(OCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(Br)c1 ZINC000014141848 557309601 /nfs/dbraw/zinc/30/96/01/557309601.db2.gz DNKDUZGIAQQKHB-UHFFFAOYSA-N 0 0 428.330 3.352 50 30 IGEARN Cc1noc(C=Cc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1NC(=O)C1CC1 ZINC000033171119 557326713 /nfs/dbraw/zinc/32/67/13/557326713.db2.gz UEUCXJAZOSQZJC-YHYXMXQVSA-N 0 0 430.530 3.088 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102587143 557356030 /nfs/dbraw/zinc/35/60/30/557356030.db2.gz DVKWCCFZAXRHPU-FZVFMAQTSA-N 0 0 432.542 3.450 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000102587146 557356046 /nfs/dbraw/zinc/35/60/46/557356046.db2.gz DVKWCCFZAXRHPU-SJYAKKJOSA-N 0 0 432.542 3.450 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102735181 557372469 /nfs/dbraw/zinc/37/24/69/557372469.db2.gz RZOJPHISEJLLDP-KZVIGXRYSA-N 0 0 449.551 3.059 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102740750 557375910 /nfs/dbraw/zinc/37/59/10/557375910.db2.gz LELAYCJAXFHOQB-MRJHHRETSA-N 0 0 432.480 3.062 50 30 IGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000102737285 557379453 /nfs/dbraw/zinc/37/94/53/557379453.db2.gz DCGJEYIJBRMXFR-JBCNATCCSA-N 0 0 440.544 3.187 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)ccc2O1 ZINC000102771505 557382030 /nfs/dbraw/zinc/38/20/30/557382030.db2.gz NHKCOMLHHONYQB-UGUUBBIDSA-N 0 0 433.464 3.312 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC)c1 ZINC000102803035 557385571 /nfs/dbraw/zinc/38/55/71/557385571.db2.gz QWASJLLCNRRWOT-KRWDZBQOSA-N 0 0 431.448 3.444 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102862703 557403315 /nfs/dbraw/zinc/40/33/15/557403315.db2.gz GMDDZEXJLYFHOL-WOOAAIBNSA-N 0 0 426.425 3.062 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102930313 557413940 /nfs/dbraw/zinc/41/39/40/557413940.db2.gz RJKDVZZQSYQPSO-UDOZCRMJSA-N 0 0 438.436 3.204 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000104237651 557453427 /nfs/dbraw/zinc/45/34/27/557453427.db2.gz WJCNCDDYBOLSOP-MRJHHRETSA-N 0 0 441.480 3.176 50 30 IGEARN CCN1C(=O)[C@H]([C@@H](O)c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000100289812 557454577 /nfs/dbraw/zinc/45/45/77/557454577.db2.gz CWFZYOJXNPBBSO-DGMLXKACSA-N 0 0 444.509 3.175 50 30 IGEARN N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nc3ncccn3n1)CCCC2 ZINC000024570301 557458274 /nfs/dbraw/zinc/45/82/74/557458274.db2.gz AQZLZRCHXXVHMO-UHFFFAOYSA-N 0 0 429.509 3.396 50 30 IGEARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C=Cc2ccc(OCC#N)c(OC)c2)c1C ZINC000003353652 562934688 /nfs/dbraw/zinc/93/46/88/562934688.db2.gz AOLBZWHJOIRBJL-VQHVLOKHSA-N 0 0 440.452 3.159 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000008690271 562963254 /nfs/dbraw/zinc/96/32/54/562963254.db2.gz VQMNUKHZIMLCII-JOCHJYFZSA-N 0 0 447.491 3.128 50 30 IGEARN CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c1C ZINC000009963856 562978081 /nfs/dbraw/zinc/97/80/81/562978081.db2.gz GAOGSVCBMOZXKY-AWEZNQCLSA-N 0 0 425.441 3.089 50 30 IGEARN COC(=O)c1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)o1 ZINC000019681375 563022851 /nfs/dbraw/zinc/02/28/51/563022851.db2.gz ITJDFLFTFHNKGA-UHFFFAOYSA-N 0 0 443.525 3.313 50 30 IGEARN C=C(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(Nc2cccc(C)c2)CC1 ZINC000252478141 568620263 /nfs/dbraw/zinc/62/02/63/568620263.db2.gz AEEBZMFXWGKHTO-SFHVURJKSA-N 0 0 429.590 3.146 50 30 IGEARN Cc1ccc(N2c3nc(N)c4c(N)nc(N5CCC(C)CC5)c(C#N)c4c3CC2=O)cc1 ZINC000025748188 568779037 /nfs/dbraw/zinc/77/90/37/568779037.db2.gz YYEGHJBIMDVUMD-UHFFFAOYSA-N 0 0 427.512 3.431 50 30 IGEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2Cl)Nc2nnnn21 ZINC000001417451 568791025 /nfs/dbraw/zinc/79/10/25/568791025.db2.gz FZHXEUZHELMOAO-HNNXBMFYSA-N 0 0 430.251 3.414 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 ZINC000001431774 568795067 /nfs/dbraw/zinc/79/50/67/568795067.db2.gz VDAQUSVMOXSOLC-QQMNAOGKSA-N 0 0 435.476 3.194 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1cc(OC)ccc1OC ZINC000014944002 568800829 /nfs/dbraw/zinc/80/08/29/568800829.db2.gz NASZFCZDPGXVOD-VVBPWWLESA-N 0 0 439.464 3.090 50 30 IGEARN C=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)ccc1Cl ZINC000006878789 568807333 /nfs/dbraw/zinc/80/73/33/568807333.db2.gz AZDBZBJRVOHTJZ-UHFFFAOYSA-N 0 0 428.828 3.377 50 30 IGEARN C=CCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1C ZINC000015485034 568828439 /nfs/dbraw/zinc/82/84/39/568828439.db2.gz CGBFAKKVZAQLHM-UHFFFAOYSA-N 0 0 435.977 3.134 50 30 IGEARN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1 ZINC000001063210 568832964 /nfs/dbraw/zinc/83/29/64/568832964.db2.gz COYLYBGVNITWGS-UHFFFAOYSA-N 0 0 439.516 3.307 50 30 IGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002486123 568838265 /nfs/dbraw/zinc/83/82/65/568838265.db2.gz IHFDCWTVLUFLLW-GOSISDBHSA-N 0 0 432.498 3.092 50 30 IGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CN2C(=C)c3ccccc3C2=O)nc1C ZINC000030671528 568865771 /nfs/dbraw/zinc/86/57/71/568865771.db2.gz DYBNVWSAMAZTGC-UHFFFAOYSA-N 0 0 438.538 3.250 50 30 IGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1C ZINC000032579615 568866236 /nfs/dbraw/zinc/86/62/36/568866236.db2.gz CMUZIWDYACYGCD-UHFFFAOYSA-N 0 0 429.477 3.165 50 30 IGEARN N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1 ZINC000575612210 568879393 /nfs/dbraw/zinc/87/93/93/568879393.db2.gz JHRWQOCPAQRYJR-QGZVFWFLSA-N 0 0 425.432 3.345 50 30 IGEARN N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1 ZINC000575613057 568879640 /nfs/dbraw/zinc/87/96/40/568879640.db2.gz NZFVIGGWPDAASE-LBPRGKRZSA-N 0 0 428.333 3.009 50 30 IGEARN N#Cc1nc2c(nc1C#N)n(NC(=O)c1ccccc1)c(N)c2-c1nc2ccccc2s1 ZINC000001809262 568909270 /nfs/dbraw/zinc/90/92/70/568909270.db2.gz BCZWKEFWZYLWJT-UHFFFAOYSA-N 0 0 436.460 3.417 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccncc1 ZINC000247713775 568918654 /nfs/dbraw/zinc/91/86/54/568918654.db2.gz LYSAZYLDALIYIT-DUOVIKOCSA-N 0 0 438.462 3.467 50 30 IGEARN Cc1nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccccc3Cl)nn2c(=O)c1C ZINC000064814022 568963882 /nfs/dbraw/zinc/96/38/82/568963882.db2.gz UVLOOWUXPUAIMV-UHFFFAOYSA-N 0 0 432.871 3.407 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](C)O ZINC000169681937 568992789 /nfs/dbraw/zinc/99/27/89/568992789.db2.gz UTQCNNGVFXOXKJ-DYESRHJHSA-N 0 0 430.570 3.130 50 30 IGEARN C[C@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)Nc3cccc(C#N)c3)ccc2S1 ZINC000065077969 569100772 /nfs/dbraw/zinc/10/07/72/569100772.db2.gz ZDQDFMJZAXHSBF-ZDUSSCGKSA-N 0 0 429.523 3.184 50 30 IGEARN Cc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1 ZINC000252626892 569203431 /nfs/dbraw/zinc/20/34/31/569203431.db2.gz RHTQQRVMANAFPE-UHFFFAOYSA-N 0 0 434.460 3.114 50 30 IGEARN COC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000252636916 569208142 /nfs/dbraw/zinc/20/81/42/569208142.db2.gz XNMIZHIKJCMCRA-QGZVFWFLSA-N 0 0 427.482 3.072 50 30 IGEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002284121 569263757 /nfs/dbraw/zinc/26/37/57/569263757.db2.gz YUUOSGNZFHXBAJ-FQEVSTJZSA-N 0 0 428.540 3.480 50 30 IGEARN N#C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCCCC1 ZINC000002301202 569271464 /nfs/dbraw/zinc/27/14/64/569271464.db2.gz DGKKUGHJMXGHCC-QGZVFWFLSA-N 0 0 429.480 3.272 50 30 IGEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=NNC(N)=S)CC[C@@]43C)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253533883 569284065 /nfs/dbraw/zinc/28/40/65/569284065.db2.gz TYBQFRBNYXEIEX-WWKPKFCSSA-N 0 0 445.629 3.433 50 30 IGEARN COc1cc(C#N)cc(Cl)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000013072489 569308743 /nfs/dbraw/zinc/30/87/43/569308743.db2.gz KBRGZKASDFVQBD-UHFFFAOYSA-N 0 0 449.916 3.022 50 30 IGEARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000013114618 569310127 /nfs/dbraw/zinc/31/01/27/569310127.db2.gz KRTIPVNOXWPVFC-UHFFFAOYSA-N 0 0 446.550 3.153 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NCc2cc(=O)[nH]c3ccccc23)CC1 ZINC000078878873 569320030 /nfs/dbraw/zinc/32/00/30/569320030.db2.gz REPPVLVYVADQFM-UHFFFAOYSA-N 0 0 443.463 3.181 50 30 IGEARN CCCN(Cc1ccc(C#N)cc1)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1N ZINC000095949134 569376583 /nfs/dbraw/zinc/37/65/83/569376583.db2.gz CDXNITHMFDYTNW-UHFFFAOYSA-N 0 0 436.541 3.070 50 30 IGEARN C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)C1CCC1 ZINC000096280011 569389544 /nfs/dbraw/zinc/38/95/44/569389544.db2.gz MXLRECNPDMBFPQ-UHFFFAOYSA-N 0 0 447.583 3.305 50 30 IGEARN N#Cc1cccc(Cn2cnc3c2c(=O)n(CC2CC2)c(=O)n3-c2ccc(Cl)cc2)c1 ZINC000096281337 569389913 /nfs/dbraw/zinc/38/99/13/569389913.db2.gz BQPRIILFBOPWQP-UHFFFAOYSA-N 0 0 431.883 3.332 50 30 IGEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000254525931 569400579 /nfs/dbraw/zinc/40/05/79/569400579.db2.gz JCDPAFUFBMDGTO-UHFFFAOYSA-N 0 0 426.839 3.122 50 30 IGEARN Cc1c(I)cnc(NC2CCN(C(=O)c3ccco3)CC2)c1C#N ZINC000225537720 569403684 /nfs/dbraw/zinc/40/36/84/569403684.db2.gz LCPUJBUXFRPFHS-UHFFFAOYSA-N 0 0 436.253 3.176 50 30 IGEARN N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCCC2 ZINC000003280447 569443863 /nfs/dbraw/zinc/44/38/63/569443863.db2.gz DHXPWHLWAVCVHL-UHFFFAOYSA-N 0 0 445.566 3.162 50 30 IGEARN COc1ccc(C(=O)N=c2c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)cc1 ZINC000058146921 569448768 /nfs/dbraw/zinc/44/87/68/569448768.db2.gz FNTVWXLCIIRCTM-UHFFFAOYSA-N 0 0 441.491 3.235 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)sc2C1 ZINC000003417127 569450243 /nfs/dbraw/zinc/45/02/43/569450243.db2.gz VCXWODCWVFJZMI-JCQPUDPBSA-N 0 0 434.521 3.077 50 30 IGEARN N#Cc1cc2c(nc1N1CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cc(F)ccc43)CC1)CCCC2 ZINC000032104667 569460169 /nfs/dbraw/zinc/46/01/69/569460169.db2.gz ZFJXPOVWTOFMKG-QFIPXVFZSA-N 0 0 433.487 3.400 50 30 IGEARN Cc1oc(C(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000038489357 569463065 /nfs/dbraw/zinc/46/30/65/569463065.db2.gz WQHLMHBUQBWWON-TXEJJXNPSA-N 0 0 437.905 3.163 50 30 IGEARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000008747629 569473126 /nfs/dbraw/zinc/47/31/26/569473126.db2.gz QWDZSRFJVVMBPX-UHFFFAOYSA-N 0 0 448.548 3.113 50 30 IGEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)o2)c1 ZINC000039404171 569481582 /nfs/dbraw/zinc/48/15/82/569481582.db2.gz VIWWFUKTPMOCQL-UHFFFAOYSA-N 0 0 448.479 3.201 50 30 IGEARN C=CCN(Cc1cccs1)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000008883394 569483037 /nfs/dbraw/zinc/48/30/37/569483037.db2.gz VJAYXYANYCFRBG-UHFFFAOYSA-N 0 0 441.553 3.342 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000008974232 569492856 /nfs/dbraw/zinc/49/28/56/569492856.db2.gz DJCIAGRPORCARH-PFANNTFUSA-N 0 0 426.972 3.246 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000009008718 569496304 /nfs/dbraw/zinc/49/63/04/569496304.db2.gz AZMNLHGMGBERAU-MRJHHRETSA-N 0 0 436.464 3.088 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000009059025 569499313 /nfs/dbraw/zinc/49/93/13/569499313.db2.gz XSALPOSTKRJCBU-XCJAOTHZSA-N 0 0 434.970 3.180 50 30 IGEARN CCc1cc2c(nc(SCC(=O)NC3(C#N)CCCC3)n(CCCOC)c2=O)s1 ZINC000009360388 569525784 /nfs/dbraw/zinc/52/57/84/569525784.db2.gz QHJXIJSKAIGBFT-UHFFFAOYSA-N 0 0 434.587 3.102 50 30 IGEARN CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000009361040 569525813 /nfs/dbraw/zinc/52/58/13/569525813.db2.gz AJWWHVLCRDGNIW-MZJWZYIUSA-N 0 0 446.511 3.299 50 30 IGEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000009383633 569528367 /nfs/dbraw/zinc/52/83/67/569528367.db2.gz UWUPQDRXUCGASN-XCHJWAFTSA-N 0 0 436.477 3.233 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000009451028 569536355 /nfs/dbraw/zinc/53/63/55/569536355.db2.gz WLOFSCXKPNRHFK-OMMKALBJSA-N 0 0 442.606 3.349 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000009453201 569536582 /nfs/dbraw/zinc/53/65/82/569536582.db2.gz PPDRJLDYGLREHR-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1sccc1C#N ZINC000009470933 569538881 /nfs/dbraw/zinc/53/88/81/569538881.db2.gz CEXRWZSGNYIBSX-UHFFFAOYSA-N 0 0 448.570 3.244 50 30 IGEARN CCN(CC)c1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009489344 569539967 /nfs/dbraw/zinc/53/99/67/569539967.db2.gz RKTUGAJFYGOPRU-IBGZPJMESA-N 0 0 436.556 3.131 50 30 IGEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCCOC ZINC000009557061 569546858 /nfs/dbraw/zinc/54/68/58/569546858.db2.gz MBLSHWDOWMSXQC-RUZDIDTESA-N 0 0 434.492 3.212 50 30 IGEARN CC(C)CCn1cnc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2Cc1ccccc1 ZINC000009635290 569554611 /nfs/dbraw/zinc/55/46/11/569554611.db2.gz WREIYFNVCTZZCE-UHFFFAOYSA-N 0 0 427.508 3.374 50 30 IGEARN CCOC(=O)C1C(C)=Nc2c(C#N)c(N3CCOCC3)nn2[C@@H]1c1ccc(Cl)cc1 ZINC000009670822 569558390 /nfs/dbraw/zinc/55/83/90/569558390.db2.gz WXTZRSAKBIZEDS-GOSISDBHSA-N 0 0 427.892 3.097 50 30 IGEARN CCCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12c1cc(Br)ccc1NC2=O ZINC000009695182 569561216 /nfs/dbraw/zinc/56/12/16/569561216.db2.gz BAXMQULYVVHJTI-FQEVSTJZSA-N 0 0 449.301 3.046 50 30 IGEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)c1C#N ZINC000009866676 569572224 /nfs/dbraw/zinc/57/22/24/569572224.db2.gz DBDCLYWENIRXIG-KRWDZBQOSA-N 0 0 443.577 3.378 50 30 IGEARN CC(C)CCn1cnc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2Cc1ccccc1 ZINC000009963003 569575686 /nfs/dbraw/zinc/57/56/86/569575686.db2.gz KMRRFWOOUYDADL-UHFFFAOYSA-N 0 0 427.508 3.374 50 30 IGEARN CC[C@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000010278784 569580402 /nfs/dbraw/zinc/58/04/02/569580402.db2.gz OZWNJJHHYNUFTL-UWJYYQICSA-N 0 0 426.538 3.418 50 30 IGEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(-c3csc(C)n3)s2)c1 ZINC000012763460 518290441 /nfs/dbraw/zinc/29/04/41/518290441.db2.gz UJUPVFRVLLMZFR-UHFFFAOYSA-N 0 0 431.564 3.022 50 30 IGEARN C#CCOC[C@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146839 518313817 /nfs/dbraw/zinc/31/38/17/518313817.db2.gz FZDBPQHYLMJSSP-RTWAWAEBSA-N 0 0 430.907 3.485 50 30 IGEARN C#CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)ccc1OC ZINC000040267479 518319826 /nfs/dbraw/zinc/31/98/26/518319826.db2.gz ISIUVXGTYHZFCS-MRXNPFEDSA-N 0 0 443.467 3.071 50 30 IGEARN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NCC(C)(C)CCCC(OC)OC)cc1 ZINC000225852279 518741748 /nfs/dbraw/zinc/74/17/48/518741748.db2.gz NUCSRKXBIIMILR-UHFFFAOYSA-N 0 0 441.594 3.430 50 30 IGEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(OC)cc1 ZINC000012843421 518797732 /nfs/dbraw/zinc/79/77/32/518797732.db2.gz ADXYNEPQLGJCTD-UHFFFAOYSA-N 0 0 445.497 3.139 50 30 IGEARN C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(I)cc32)SC1=S ZINC000012343635 518828502 /nfs/dbraw/zinc/82/85/02/518828502.db2.gz KFBMXSWFFUWGEN-KHPPLWFESA-N 0 0 428.276 3.001 50 30 IGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872135 518836832 /nfs/dbraw/zinc/83/68/32/518836832.db2.gz UPUKPPANFZZURH-IBGZPJMESA-N 0 0 427.432 3.195 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2C)CC1 ZINC000036212127 518928252 /nfs/dbraw/zinc/92/82/52/518928252.db2.gz AKHCOKKORUMFLW-HSZRJFAPSA-N 0 0 433.552 3.256 50 30 IGEARN C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004312844 519024147 /nfs/dbraw/zinc/02/41/47/519024147.db2.gz BVULMRCHWRULCZ-NRFANRHFSA-N 0 0 428.554 3.147 50 30 IGEARN C=CCc1ccccc1OC[C@@H](O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O ZINC000012862577 519146549 /nfs/dbraw/zinc/14/65/49/519146549.db2.gz ZIPUEFDPQAMGIU-NRFANRHFSA-N 0 0 430.508 3.367 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)c1C ZINC000013129103 519168760 /nfs/dbraw/zinc/16/87/60/519168760.db2.gz IDXJJFIIBHJFTL-UHFFFAOYSA-N 0 0 442.512 3.244 50 30 IGEARN C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000022120681 519205644 /nfs/dbraw/zinc/20/56/44/519205644.db2.gz AMFNYRHMABOIFF-SFHVURJKSA-N 0 0 439.541 3.411 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc2c(c1)OCO2 ZINC000012843485 519257752 /nfs/dbraw/zinc/25/77/52/519257752.db2.gz ZVOXZBSQIIRLGY-SNVBAGLBSA-N 0 0 430.515 3.139 50 30 IGEARN CCOCCOC(=NC(=O)c1cccc(OC)c1)NCCc1ccc(OC)c(OC)c1 ZINC000035817443 519972103 /nfs/dbraw/zinc/97/21/03/519972103.db2.gz DXGAYRBZQXOUBK-UHFFFAOYSA-N 0 0 430.501 3.094 50 30 IGEARN CCOC(=O)COc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000008994065 520805974 /nfs/dbraw/zinc/80/59/74/520805974.db2.gz UKVCCKGEPQJLKE-QFIPXVFZSA-N 0 0 443.496 3.168 50 30 IGEARN CCCCn1c2nc(CSc3nc(C)c(C)c(C)c3C#N)n(CC)c2c(=O)[nH]c1=O ZINC000012507004 521377694 /nfs/dbraw/zinc/37/76/94/521377694.db2.gz JXJMLDSVGBKWGP-UHFFFAOYSA-N 0 0 426.546 3.191 50 30 IGEARN CCOc1ccccc1CCC(=O)[C@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000040156528 521470295 /nfs/dbraw/zinc/47/02/95/521470295.db2.gz WUVUNIMPNKSTMF-NRFANRHFSA-N 0 0 445.523 3.312 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100975382 521532878 /nfs/dbraw/zinc/53/28/78/521532878.db2.gz MYVPJDXQLOMBHD-OLRQPGBRSA-N 0 0 449.529 3.172 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000020608958 521532935 /nfs/dbraw/zinc/53/29/35/521532935.db2.gz QYQLFGRNGNTUMO-LWVPEANGSA-N 0 0 441.509 3.462 50 30 IGEARN COc1cc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)ccc1OC(C)=O ZINC000009292811 522001507 /nfs/dbraw/zinc/00/15/07/522001507.db2.gz LVFGBLZZHZVEKO-WSDLNYQXSA-N 0 0 434.481 3.440 50 30 IGEARN CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1C#N ZINC000012913172 522508403 /nfs/dbraw/zinc/50/84/03/522508403.db2.gz HLPZUZLAJUAWGW-UHFFFAOYSA-N 0 0 435.505 3.396 50 30 IGEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)NC(C)C)ccc2C1=O ZINC000226847977 522817230 /nfs/dbraw/zinc/81/72/30/522817230.db2.gz NDTVMAOKXMMCIF-NKVSQWTQSA-N 0 0 427.453 3.232 50 30 IGEARN COc1cc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000012349886 522968152 /nfs/dbraw/zinc/96/81/52/522968152.db2.gz GOZLRGJIUCCUTM-HXUWFJFHSA-N 0 0 445.475 3.215 50 30 IGEARN COCc1nc(CC#N)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccccc1F ZINC000036008272 523191286 /nfs/dbraw/zinc/19/12/86/523191286.db2.gz AUDMVMNTKSFWTO-UHFFFAOYSA-N 0 0 439.535 3.114 50 30 IGEARN COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)C1=CC(=O)CC(C)(C)O1 ZINC000012298639 523688228 /nfs/dbraw/zinc/68/82/28/523688228.db2.gz SJXZHXAUQOSNQE-UHFFFAOYSA-N 0 0 432.536 3.165 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC ZINC000102799097 523789037 /nfs/dbraw/zinc/78/90/37/523789037.db2.gz JWHNWBDRFLJBQY-MRJHHRETSA-N 0 0 441.480 3.089 50 30 IGEARN COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000013799277 523914517 /nfs/dbraw/zinc/91/45/17/523914517.db2.gz ANRCPXLPZYVVKF-OAQYLSRUSA-N 0 0 443.551 3.459 50 30 IGEARN CN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)[C@@H](c1ccccc1)c1ccccn1 ZINC000040135118 523936634 /nfs/dbraw/zinc/93/66/34/523936634.db2.gz PTHSRXXNZDSQJG-QFIPXVFZSA-N 0 0 434.521 3.135 50 30 IGEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 ZINC000033834277 524007725 /nfs/dbraw/zinc/00/77/25/524007725.db2.gz VIYHJHRYFQEKBG-NGVQZCTJSA-N 0 0 427.497 3.347 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)Cn3c4ccccc4nc3-c3nonc3N)sc2C1 ZINC000012417843 524432392 /nfs/dbraw/zinc/43/23/92/524432392.db2.gz YYKQUXZJLHAVCS-NSHDSACASA-N 0 0 433.497 3.365 50 30 IGEARN COc1ccccc1Nc1nc(NCCN2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000020625330 524651256 /nfs/dbraw/zinc/65/12/56/524651256.db2.gz HXXSFCNQRJFHNP-UHFFFAOYSA-N 0 0 437.544 3.301 50 30 IGEARN Cc1cc(N2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)n2c3ccccc3nc2c1C#N ZINC000012629859 525077253 /nfs/dbraw/zinc/07/72/53/525077253.db2.gz XKKWYPVXDQKJID-KDURUIRLSA-N 0 0 444.583 3.294 50 30 IGEARN COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)cc1 ZINC000002333843 525092988 /nfs/dbraw/zinc/09/29/88/525092988.db2.gz AKCQKFATSLLIBB-ZMOGYAJESA-N 0 0 447.476 3.483 50 30 IGEARN COc1cccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009448248 526138588 /nfs/dbraw/zinc/13/85/88/526138588.db2.gz MONGMCCYJHQDFN-RXUIDFICSA-N 0 0 444.578 3.320 50 30 IGEARN Cc1cc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)s1 ZINC000013138252 526201319 /nfs/dbraw/zinc/20/13/19/526201319.db2.gz UZLPEKUFDFPASQ-UHFFFAOYSA-N 0 0 433.555 3.437 50 30 IGEARN COc1cccc(Nc2nc(NCCN3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c1 ZINC000020649460 526213500 /nfs/dbraw/zinc/21/35/00/526213500.db2.gz PNVAGYXCABFNIB-UHFFFAOYSA-N 0 0 437.544 3.301 50 30 IGEARN O=C([O-])c1ccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000021046470 526371799 /nfs/dbraw/zinc/37/17/99/526371799.db2.gz KBIKYVDBEQMYAB-NRFANRHFSA-N 0 0 426.492 3.293 50 30 IGEARN N#CC(=C(NS(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2c(=O)[nH]1 ZINC000012559808 526489577 /nfs/dbraw/zinc/48/95/77/526489577.db2.gz SZYPUCCLIISOFX-DFVMWDSZSA-N 0 0 434.502 3.470 50 30 IGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 ZINC000022908165 526741003 /nfs/dbraw/zinc/74/10/03/526741003.db2.gz GXIGKOJOQYRYFG-NRFANRHFSA-N 0 0 430.533 3.474 50 30 IGEARN O=C1Nc2ccccc2N[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C1=N/O ZINC000101392549 527090381 /nfs/dbraw/zinc/09/03/81/527090381.db2.gz VDTOPNQPAFVQGL-QBXPHTMBSA-N 0 0 425.207 3.038 50 30 IGEARN O=S(=O)(N=C1CCCCCN1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000013074306 527160424 /nfs/dbraw/zinc/16/04/24/527160424.db2.gz ALSQVHOMWMIYMN-UHFFFAOYSA-N 0 0 441.962 3.392 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000009446750 527274765 /nfs/dbraw/zinc/27/47/65/527274765.db2.gz ZFVGUCVRBQWITA-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Nc1cccc(Cl)c1)[C@@H]1CC(=O)N=C(NN=Cc2ccc3c(c2)OCO3)S1 ZINC000002337687 527342633 /nfs/dbraw/zinc/34/26/33/527342633.db2.gz DBNJDXHMZNFGMM-BCUFPXHISA-N 0 0 430.873 3.019 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(F)cc1Br ZINC000012782169 527371511 /nfs/dbraw/zinc/37/15/11/527371511.db2.gz CGHWJXLPBVEDIJ-UHFFFAOYSA-N 0 0 440.294 3.311 50 30 IGEARN Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002245066 527428047 /nfs/dbraw/zinc/42/80/47/527428047.db2.gz CSDGWWJACUQVHS-WSFCMVBOSA-N 0 0 432.459 3.097 50 30 IGEARN O=C(/C=C/c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012749008 527605978 /nfs/dbraw/zinc/60/59/78/527605978.db2.gz VOELPDQCWDWCLD-XCVCLJGOSA-N 0 0 436.327 3.366 50 30 IGEARN O=C(/C=C/c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012818100 527624428 /nfs/dbraw/zinc/62/44/28/527624428.db2.gz VBMMWCMTOPSMPO-RUDMXATFSA-N 0 0 436.327 3.366 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000095395303 527672370 /nfs/dbraw/zinc/67/23/70/527672370.db2.gz ZMLJMHDTXSUHPT-FQEVSTJZSA-N 0 0 432.436 3.460 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002055289 555730319 /nfs/dbraw/zinc/73/03/19/555730319.db2.gz HGVFIQRDOFAQPW-OAQYLSRUSA-N 0 0 429.513 3.497 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000002057148 555731104 /nfs/dbraw/zinc/73/11/04/555731104.db2.gz AITIWYSQIMPYEM-NRFANRHFSA-N 0 0 429.513 3.497 50 30 IGEARN N#CCNC(=O)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000002082432 555738653 /nfs/dbraw/zinc/73/86/53/555738653.db2.gz UUSZURSXHZGITF-UHFFFAOYSA-N 0 0 430.209 3.492 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002797123 555822813 /nfs/dbraw/zinc/82/28/13/555822813.db2.gz GWCKKCBMNDKKAL-HXUWFJFHSA-N 0 0 425.485 3.058 50 30 IGEARN C=CCN1C2=C(C(=O)N(CC(=O)NC3CCCCC3)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000034791850 555916207 /nfs/dbraw/zinc/91/62/07/555916207.db2.gz MPUWEBSIHFNCKA-NRFANRHFSA-N 0 0 442.947 3.138 50 30 IGEARN Cc1cc(Br)cc2c1N(C)C(=O)C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008664634 556197594 /nfs/dbraw/zinc/19/75/94/556197594.db2.gz AMOGLURKXMKJGZ-RGEXLXHISA-N 0 0 434.206 3.367 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000008952310 556236167 /nfs/dbraw/zinc/23/61/67/556236167.db2.gz VGTRETWOTUERTB-LJQANCHMSA-N 0 0 430.501 3.188 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009350069 556284396 /nfs/dbraw/zinc/28/43/96/556284396.db2.gz AYYZIJHTQCRLOJ-NRFANRHFSA-N 0 0 439.464 3.190 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2Cl)cc1 ZINC000009464862 556293176 /nfs/dbraw/zinc/29/31/76/556293176.db2.gz YNHPHWGWKMPROY-FQEVSTJZSA-N 0 0 445.899 3.326 50 30 IGEARN CC(C)(C)c1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1 ZINC000032736602 556306571 /nfs/dbraw/zinc/30/65/71/556306571.db2.gz UCXAHVFXDVXRHF-UHFFFAOYSA-N 0 0 428.510 3.216 50 30 IGEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1 ZINC000013799655 556310093 /nfs/dbraw/zinc/31/00/93/556310093.db2.gz OOSGELHFLUTYGI-IBGZPJMESA-N 0 0 449.555 3.465 50 30 IGEARN CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2O)c2ccccc2S1(=O)=O ZINC000013896066 556329306 /nfs/dbraw/zinc/32/93/06/556329306.db2.gz IXEYTVOZSVTBEI-UHFFFAOYSA-N 0 0 434.473 3.008 50 30 IGEARN CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O)C1(C#N)CCCCC1 ZINC000014111820 556369799 /nfs/dbraw/zinc/36/97/99/556369799.db2.gz XVZLMZVTWHCGND-IBGZPJMESA-N 0 0 437.327 3.445 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)COc2ccc(C#N)cc2Cl)CC1 ZINC000032809561 556394501 /nfs/dbraw/zinc/39/45/01/556394501.db2.gz KWKVDUMASJMQHZ-UHFFFAOYSA-N 0 0 437.843 3.059 50 30 IGEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3cccc(Br)c3)nc2c1 ZINC000015225450 556512317 /nfs/dbraw/zinc/51/23/17/556512317.db2.gz QFOWRPOYIYTQCT-XNTDXEJSSA-N 0 0 436.283 3.340 50 30 IGEARN COc1ccc(C(=N)NOC(=O)COc2ccc(Br)cc2Cl)cc1OC ZINC000015857355 556557997 /nfs/dbraw/zinc/55/79/97/556557997.db2.gz FBEHXEZKLQFECY-UHFFFAOYSA-N 0 0 443.681 3.362 50 30 IGEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 ZINC000033340911 556562105 /nfs/dbraw/zinc/56/21/05/556562105.db2.gz ZZUXTXQXBHNOSO-NXRBZACRSA-N 0 0 428.496 3.167 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894517 556562238 /nfs/dbraw/zinc/56/22/38/556562238.db2.gz LXPASGDRIXDLRW-ZPTLURPKSA-N 0 0 435.615 3.324 50 30 IGEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(F)c1)Nc1ccc2c(c1)OCCO2 ZINC000032972597 556590956 /nfs/dbraw/zinc/59/09/56/556590956.db2.gz LLXFYPCQBARTLQ-UHFFFAOYSA-N 0 0 437.475 3.345 50 30 IGEARN CCN(CCCNc1nc2ccccc2nc1[C@H](C#N)C(=O)OC)C(=O)OC(C)(C)C ZINC000032913356 556598172 /nfs/dbraw/zinc/59/81/72/556598172.db2.gz OZKABBGUTADYDG-HNNXBMFYSA-N 0 0 427.505 3.469 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccccc3OC)S2)cc1 ZINC000100570230 556622576 /nfs/dbraw/zinc/62/25/76/556622576.db2.gz REUMFCBFJIDDKJ-RWUVGJFLSA-N 0 0 441.509 3.462 50 30 IGEARN COCCCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859601 556664039 /nfs/dbraw/zinc/66/40/39/556664039.db2.gz APNNGLXBUYYPSN-HGRLKPHYSA-N 0 0 446.550 3.393 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000011913900 556672760 /nfs/dbraw/zinc/67/27/60/556672760.db2.gz BPJLXYBELWTWCA-AEFFLSMTSA-N 0 0 431.897 3.105 50 30 IGEARN COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N1CCc2ccccc2C1 ZINC000013692266 556711067 /nfs/dbraw/zinc/71/10/67/556711067.db2.gz ATSPNISHVXGLPS-UHFFFAOYSA-N 0 0 438.509 3.035 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000019216331 556711972 /nfs/dbraw/zinc/71/19/72/556711972.db2.gz BUWKSUMDXSGIQO-HXUWFJFHSA-N 0 0 428.460 3.028 50 30 IGEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000020102438 556980836 /nfs/dbraw/zinc/98/08/36/556980836.db2.gz XAKLTDGTHPQAPC-HXUWFJFHSA-N 0 0 444.890 3.390 50 30 IGEARN COc1cc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc(OC)c1 ZINC000046128404 557039065 /nfs/dbraw/zinc/03/90/65/557039065.db2.gz NSQBTNORCXQSLU-UHFFFAOYSA-N 0 0 434.452 3.226 50 30 IGEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCO3)ccc1C ZINC000046128623 557039281 /nfs/dbraw/zinc/03/92/81/557039281.db2.gz GIWBMEGFGOBXAX-UHFFFAOYSA-N 0 0 445.479 3.475 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)cc1Cl ZINC000046131333 557039780 /nfs/dbraw/zinc/03/97/80/557039780.db2.gz ZQADHHWBQSIOHD-HNNXBMFYSA-N 0 0 431.876 3.454 50 30 IGEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046134696 557041315 /nfs/dbraw/zinc/04/13/15/557041315.db2.gz XPPYUCZJCUANBN-UHFFFAOYSA-N 0 0 434.899 3.018 50 30 IGEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2Cl)c1 ZINC000046134808 557041693 /nfs/dbraw/zinc/04/16/93/557041693.db2.gz VNQQORQFQAJXJK-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)cc2)C(=Nc2ccc(OC)cc2)S1 ZINC000061953933 557174368 /nfs/dbraw/zinc/17/43/68/557174368.db2.gz SZLQKCPICGLHIF-IBGZPJMESA-N 0 0 427.526 3.014 50 30 IGEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1O ZINC000018198431 557250406 /nfs/dbraw/zinc/25/04/06/557250406.db2.gz LTJCANYACNBBEB-WNSKOXEYSA-N 0 0 448.479 3.425 50 30 IGEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)N[C@H](Cc2ccccc2)C1=O ZINC000014201451 557316126 /nfs/dbraw/zinc/31/61/26/557316126.db2.gz UQQNKNNCHYXFGK-KBXCAEBGSA-N 0 0 436.537 3.379 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000102680982 557368554 /nfs/dbraw/zinc/36/85/54/557368554.db2.gz ZRGIXEWYGWIAHE-YMYHBSLRSA-N 0 0 448.997 3.222 50 30 IGEARN COC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000100279926 557397328 /nfs/dbraw/zinc/39/73/28/557397328.db2.gz XNMIZHIKJCMCRA-BIBRTQAFSA-N 0 0 427.482 3.072 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000102857470 557398873 /nfs/dbraw/zinc/39/88/73/557398873.db2.gz NETUDRZANOYAKQ-CMBUBREUSA-N 0 0 429.494 3.453 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000102895590 557406387 /nfs/dbraw/zinc/40/63/87/557406387.db2.gz LGJUHQHNOKJJTP-HOGKFDNTSA-N 0 0 428.444 3.475 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000104199686 557453174 /nfs/dbraw/zinc/45/31/74/557453174.db2.gz ZAHMZBSJHOKBLX-MRJHHRETSA-N 0 0 441.480 3.176 50 30 IGEARN CCN1C(=O)[C@H]([C@H](O)c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000100289808 557454500 /nfs/dbraw/zinc/45/45/00/557454500.db2.gz CWFZYOJXNPBBSO-HFXWAVGVSA-N 0 0 444.509 3.175 50 30 IGEARN C=CCn1c2ccccc2nc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000012046107 557525338 /nfs/dbraw/zinc/52/53/38/557525338.db2.gz HGYVCZJBFDTMFR-QGZVFWFLSA-N 0 0 433.599 3.273 50 30 IGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCCCn1ccnc1 ZINC000012421080 557837668 /nfs/dbraw/zinc/83/76/68/557837668.db2.gz ACFJEKJGUNPAQB-UHFFFAOYSA-N 0 0 440.529 3.087 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(O)c1 ZINC000239038771 557842563 /nfs/dbraw/zinc/84/25/63/557842563.db2.gz DXBGEEHCVDWSJQ-YIILKADPSA-N 0 0 439.508 3.491 50 30 IGEARN COc1ccc(OC)c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000003328739 562934314 /nfs/dbraw/zinc/93/43/14/562934314.db2.gz OQNMNYQPDYSHHW-UHFFFAOYSA-N 0 0 441.889 3.352 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)C1CC1 ZINC000008974910 562966482 /nfs/dbraw/zinc/96/64/82/562966482.db2.gz KROTXHSGEACMDF-WFDFJMSYSA-N 0 0 449.779 3.114 50 30 IGEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1 ZINC000009126964 562967530 /nfs/dbraw/zinc/96/75/30/562967530.db2.gz UGRJILJTHMVLQS-UHFFFAOYSA-N 0 0 430.555 3.085 50 30 IGEARN COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009447408 562971282 /nfs/dbraw/zinc/97/12/82/562971282.db2.gz HFHKJXTVHMBVMB-JGNZBCPXSA-N 0 0 444.578 3.320 50 30 IGEARN COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000017721976 563022084 /nfs/dbraw/zinc/02/20/84/563022084.db2.gz GGSJWWGIRCWMOF-ZPTLURPKSA-N 0 0 436.599 3.263 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000008915560 568817648 /nfs/dbraw/zinc/81/76/48/568817648.db2.gz YDDMUMJMVIGXOP-CURYZJDOSA-N 0 0 434.492 3.104 50 30 IGEARN C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O ZINC000011791144 568820559 /nfs/dbraw/zinc/82/05/59/568820559.db2.gz NENKDYKCDUHHQS-AREMUKBSSA-N 0 0 449.551 3.362 50 30 IGEARN C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CC(C)(C)OC)C3=O)C1 ZINC000014987458 568827693 /nfs/dbraw/zinc/82/76/93/568827693.db2.gz GVXOJZGVDATBQS-SFHVURJKSA-N 0 0 439.556 3.125 50 30 IGEARN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000016701215 568830174 /nfs/dbraw/zinc/83/01/74/568830174.db2.gz YTZXSLQXXOLYKZ-CALCHBBNSA-N 0 0 430.526 3.302 50 30 IGEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000015786594 568836266 /nfs/dbraw/zinc/83/62/66/568836266.db2.gz GRIPNRFLRFSCNI-UHFFFAOYSA-N 0 0 426.517 3.020 50 30 IGEARN COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)cc1C ZINC000104477664 568837550 /nfs/dbraw/zinc/83/75/50/568837550.db2.gz DCFSOODORVAEHC-OAQYLSRUSA-N 0 0 442.625 3.256 50 30 IGEARN COc1cc(NC(=NCc2ccncc2)NC(=O)c2ccc(F)cc2)cc(OC)c1OC ZINC000015862619 568848895 /nfs/dbraw/zinc/84/88/95/568848895.db2.gz RCYQQJAIIKQELJ-UHFFFAOYSA-N 0 0 438.459 3.454 50 30 IGEARN C=CCn1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000025582329 568862090 /nfs/dbraw/zinc/86/20/90/568862090.db2.gz LXIDINWRMAKTAE-AWEZNQCLSA-N 0 0 434.518 3.453 50 30 IGEARN CN(C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@@H]1CCCc2ccccc21 ZINC000013020230 568902065 /nfs/dbraw/zinc/90/20/65/568902065.db2.gz NSUGNFFURLWFCK-HSZRJFAPSA-N 0 0 437.565 3.495 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000247754176 568918570 /nfs/dbraw/zinc/91/85/70/568918570.db2.gz VKWRUYWKUGSXHS-ICLZECGLSA-N 0 0 438.462 3.467 50 30 IGEARN CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035894759 568931128 /nfs/dbraw/zinc/93/11/28/568931128.db2.gz SEWOZFPQDDRTQX-XUZZJYLKSA-N 0 0 447.539 3.496 50 30 IGEARN Cc1cccc(-c2c3c(c4n2CCO[C@H]4c2ccc(C#N)cc2)n(C)c(=O)n(C)c3=O)c1 ZINC000064788251 568956613 /nfs/dbraw/zinc/95/66/13/568956613.db2.gz XMOVWWGEKZZNRX-QHCPKHFHSA-N 0 0 426.476 3.005 50 30 IGEARN N#Cc1cccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccccc3)s2)c1 ZINC000064940953 568989502 /nfs/dbraw/zinc/98/95/02/568989502.db2.gz AVAXYMKJYPDFJM-KRWDZBQOSA-N 0 0 439.522 3.188 50 30 IGEARN N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 ZINC000036386079 569092892 /nfs/dbraw/zinc/09/28/92/569092892.db2.gz PRLXXYMSGQEPNU-UHFFFAOYSA-N 0 0 448.592 3.231 50 30 IGEARN Cn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1nc(-c2ccc(F)cc2)no1 ZINC000065099880 569104787 /nfs/dbraw/zinc/10/47/87/569104787.db2.gz FJEKSTRDTCPWBU-UHFFFAOYSA-N 0 0 435.444 3.274 50 30 IGEARN N#Cc1ccc(NC2CC2)c(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)c1 ZINC000170619908 569147514 /nfs/dbraw/zinc/14/75/14/569147514.db2.gz QVRVFKTYWHBEFJ-UHFFFAOYSA-N 0 0 448.342 3.449 50 30 IGEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000010217115 569153274 /nfs/dbraw/zinc/15/32/74/569153274.db2.gz QJOUHHFZBKYLRN-UHFFFAOYSA-N 0 0 446.463 3.470 50 30 IGEARN C=CCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000017284889 569176978 /nfs/dbraw/zinc/17/69/78/569176978.db2.gz QGPFKGKPIUQKOY-UHFFFAOYSA-N 0 0 449.573 3.049 50 30 IGEARN C=CCn1c(N)cc(=O)nc1S[C@@H](CC)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002877041 569177680 /nfs/dbraw/zinc/17/76/80/569177680.db2.gz RUARUIUNIYMIKN-LBPRGKRZSA-N 0 0 446.514 3.039 50 30 IGEARN CCOc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O ZINC000252591163 569192496 /nfs/dbraw/zinc/19/24/96/569192496.db2.gz AYDCNRFCRSHUNN-UHFFFAOYSA-N 0 0 425.537 3.403 50 30 IGEARN CCN1C(=O)[C@@H]([C@H](O)c2cc(OC)ccc2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252597921 569193394 /nfs/dbraw/zinc/19/33/94/569193394.db2.gz CWFZYOJXNPBBSO-RTBURBONSA-N 0 0 444.509 3.175 50 30 IGEARN C=CCNC(=O)c1c(N)n(-c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002224976 569204820 /nfs/dbraw/zinc/20/48/20/569204820.db2.gz YFQSTPRDDRKSNX-UHFFFAOYSA-N 0 0 433.468 3.098 50 30 IGEARN Cc1cc2ncn(C[C@@H](NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)C3CC3)c2cc1C ZINC000079045731 569323073 /nfs/dbraw/zinc/32/30/73/569323073.db2.gz JSFRFBDEFWKOOR-JOCHJYFZSA-N 0 0 431.540 3.358 50 30 IGEARN Cc1cc2ncn(C[C@H](NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)C3CC3)c2cc1C ZINC000079045724 569323157 /nfs/dbraw/zinc/32/31/57/569323157.db2.gz JSFRFBDEFWKOOR-QFIPXVFZSA-N 0 0 431.540 3.358 50 30 IGEARN COc1ccc([C@@H](C#N)N2CCN([C@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000019973732 569332211 /nfs/dbraw/zinc/33/22/11/569332211.db2.gz RWASTFIQFCMNMU-WOJBJXKFSA-N 0 0 436.512 3.168 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c([O-])c1 ZINC000020309699 569359896 /nfs/dbraw/zinc/35/98/96/569359896.db2.gz OFWFQBGUTVTLLK-HXUWFJFHSA-N 0 0 428.460 3.070 50 30 IGEARN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccnc1 ZINC000020310249 569360066 /nfs/dbraw/zinc/36/00/66/569360066.db2.gz MHJIRLPJAAOSFX-OAQYLSRUSA-N 0 0 439.512 3.106 50 30 IGEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cc(Br)ncc1N)CCCCC2 ZINC000095466521 569370928 /nfs/dbraw/zinc/37/09/28/569370928.db2.gz BAANPIVWHXELEZ-UHFFFAOYSA-N 0 0 449.330 3.424 50 30 IGEARN O=S(=O)(c1cccnc1)N1CC[C@@]2(C1)NCc1ccccc1NC2=NCc1ccccc1 ZINC000097077891 569402902 /nfs/dbraw/zinc/40/29/02/569402902.db2.gz OXORIKSXBFITFH-DEOSSOPVSA-N 0 0 447.564 3.029 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc(CC)cc2c1=O ZINC000002617422 569410413 /nfs/dbraw/zinc/41/04/13/569410413.db2.gz QXSNGSFTTURMMS-UHFFFAOYSA-N 0 0 428.539 3.036 50 30 IGEARN CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)C1 ZINC000028637174 569415860 /nfs/dbraw/zinc/41/58/60/569415860.db2.gz DLLJYCBQELJKHF-KRWDZBQOSA-N 0 0 426.492 3.319 50 30 IGEARN CCOC(=O)C[C@@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)c1ccccc1Cl ZINC000215762618 569416416 /nfs/dbraw/zinc/41/64/16/569416416.db2.gz MWVIVFSWSPWLQL-CQSZACIVSA-N 0 0 443.916 3.410 50 30 IGEARN COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccccc3)o2)n1 ZINC000002733928 569419660 /nfs/dbraw/zinc/41/96/60/569419660.db2.gz WFDZRSPNCBDHSL-SSDVNMTOSA-N 0 0 438.469 3.065 50 30 IGEARN COc1ccc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000028838078 569422173 /nfs/dbraw/zinc/42/21/73/569422173.db2.gz PIHNDUXKDDRFRM-MRXNPFEDSA-N 0 0 442.541 3.181 50 30 IGEARN C=CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000003339098 569446749 /nfs/dbraw/zinc/44/67/49/569446749.db2.gz WPNPSQOKSMVMOO-UHFFFAOYSA-N 0 0 426.460 3.241 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)sc2C1 ZINC000003417131 569450239 /nfs/dbraw/zinc/45/02/39/569450239.db2.gz VCXWODCWVFJZMI-NPMABZOXSA-N 0 0 434.521 3.077 50 30 IGEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000003445365 569451357 /nfs/dbraw/zinc/45/13/57/569451357.db2.gz OWKYFHNCWZXXFP-UHFFFAOYSA-N 0 0 428.905 3.363 50 30 IGEARN COc1cc(SC)ccc1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2 ZINC000003558836 569454034 /nfs/dbraw/zinc/45/40/34/569454034.db2.gz VFSVDYUUFNTPHW-UHFFFAOYSA-N 0 0 442.493 3.292 50 30 IGEARN COc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c2c1 ZINC000032070123 569459156 /nfs/dbraw/zinc/45/91/56/569459156.db2.gz CZNWIXVLRIYQOL-HSZRJFAPSA-N 0 0 445.523 3.270 50 30 IGEARN COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004180948 569460678 /nfs/dbraw/zinc/46/06/78/569460678.db2.gz FVQLUXNDFFWJDK-XNQWGTPPSA-N 0 0 426.498 3.017 50 30 IGEARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000008711002 569470985 /nfs/dbraw/zinc/47/09/85/569470985.db2.gz IROPIWAFLRHXST-UHFFFAOYSA-N 0 0 448.548 3.113 50 30 IGEARN C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1cccc(C#N)c1 ZINC000008726533 569472310 /nfs/dbraw/zinc/47/23/10/569472310.db2.gz AFCCWUXRWPJUKS-AWEZNQCLSA-N 0 0 443.415 3.131 50 30 IGEARN CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(O)cc3O)C(=O)N2CC)cc1 ZINC000008763647 569474405 /nfs/dbraw/zinc/47/44/05/569474405.db2.gz FILOIAADIMFNCK-HVEIJDALSA-N 0 0 432.523 3.341 50 30 IGEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000008836736 569478190 /nfs/dbraw/zinc/47/81/90/569478190.db2.gz OJPOKESGMMNQLV-FQEVSTJZSA-N 0 0 438.915 3.436 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1 ZINC000008858583 569479881 /nfs/dbraw/zinc/47/98/81/569479881.db2.gz MQQVHNALICZNRR-HXUWFJFHSA-N 0 0 442.537 3.057 50 30 IGEARN CC(C)CCn1c(N=NC(C)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008934429 569487941 /nfs/dbraw/zinc/48/79/41/569487941.db2.gz QCEOBYGMCYJMMV-FSJBWODESA-N 0 0 447.337 3.068 50 30 IGEARN N#Cc1ccsc1NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000008949729 569489179 /nfs/dbraw/zinc/48/91/79/569489179.db2.gz SVIHWKDIBICDNA-UHFFFAOYSA-N 0 0 444.472 3.173 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000008974084 569492886 /nfs/dbraw/zinc/49/28/86/569492886.db2.gz BMTQJQDHCZXORC-WFJJUKAGSA-N 0 0 436.942 3.020 50 30 IGEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000008974665 569492937 /nfs/dbraw/zinc/49/29/37/569492937.db2.gz MGTNOYDBZMEPFS-OEPKORKXSA-N 0 0 436.477 3.233 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009008320 569496208 /nfs/dbraw/zinc/49/62/08/569496208.db2.gz DCZKVXXHJJRAOR-YDJIHCHBSA-N 0 0 426.538 3.201 50 30 IGEARN CCOc1cc(/C=N/O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000009033425 569497145 /nfs/dbraw/zinc/49/71/45/569497145.db2.gz IUMMRDLSWMGRRM-MJDKSPQASA-N 0 0 438.480 3.242 50 30 IGEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CC[NH+](C)C ZINC000009070770 569500109 /nfs/dbraw/zinc/50/01/09/569500109.db2.gz PMYVDDFDPGBYRS-HOGKFDNTSA-N 0 0 438.524 3.386 50 30 IGEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009086333 569500643 /nfs/dbraw/zinc/50/06/43/569500643.db2.gz JOOYMSQXXGQART-CRAIPNDOSA-N 0 0 427.478 3.292 50 30 IGEARN C=CCNC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 ZINC000009118376 569503294 /nfs/dbraw/zinc/50/32/94/569503294.db2.gz HBPXBEMXDCWFSV-OAHLLOKOSA-N 0 0 446.552 3.057 50 30 IGEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2OCC(C)(C)C1=O ZINC000009170997 569509380 /nfs/dbraw/zinc/50/93/80/569509380.db2.gz KEYDMVFUOJHBCL-UHFFFAOYSA-N 0 0 443.525 3.383 50 30 IGEARN COc1cc(-c2nnc(SCC(=O)[C@@H](C#N)c3nc(C)cs3)o2)cc(OC)c1OC ZINC000009244736 569515160 /nfs/dbraw/zinc/51/51/60/569515160.db2.gz CHVOUFVLCXGHON-GFCCVEGCSA-N 0 0 446.510 3.496 50 30 IGEARN O=C(CON=C1c2ccccc2-c2ccccc21)OCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000009284416 569519073 /nfs/dbraw/zinc/51/90/73/569519073.db2.gz CJJROYBIHXMFKM-UHFFFAOYSA-N 0 0 442.427 3.193 50 30 IGEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009334436 569523161 /nfs/dbraw/zinc/52/31/61/569523161.db2.gz MNCYELKXKVYGLX-ZHHPLPSFSA-N 0 0 434.536 3.311 50 30 IGEARN COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009437934 569534935 /nfs/dbraw/zinc/53/49/35/569534935.db2.gz IZJGVNLTGOTNHM-INIZCTEOSA-N 0 0 443.525 3.147 50 30 IGEARN N#CCSc1ccccc1NC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000009510217 569542680 /nfs/dbraw/zinc/54/26/80/569542680.db2.gz KDOXGHHXSREMOB-UHFFFAOYSA-N 0 0 441.553 3.117 50 30 IGEARN N#CCCN(C(=O)CSc1nc(-c2ccccc2)nc2cc(=O)[nH]n21)c1ccccc1 ZINC000009640548 569555366 /nfs/dbraw/zinc/55/53/66/569555366.db2.gz UGXMALUIQCTBIE-UHFFFAOYSA-N 0 0 430.493 3.124 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000009660439 569556813 /nfs/dbraw/zinc/55/68/13/569556813.db2.gz ZCINMAGDZWRGJF-SZNDQCEHSA-N 0 0 433.468 3.115 50 30 IGEARN C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)Nc1cccc(C#N)c1 ZINC000009669724 569558119 /nfs/dbraw/zinc/55/81/19/569558119.db2.gz CDYSVZVBCFGNJE-LLVKDONJSA-N 0 0 443.330 3.412 50 30 IGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1 ZINC000065362022 518329915 /nfs/dbraw/zinc/32/99/15/518329915.db2.gz XGAROGWQKNAETF-HXUWFJFHSA-N 0 0 442.523 3.447 50 30 IGEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N/C(=O)c1cc(-c2ccccc2)on1 ZINC000100875959 518343227 /nfs/dbraw/zinc/34/32/27/518343227.db2.gz KENLWXIXIZWPPW-QURGRASLSA-N 0 0 437.502 3.136 50 30 IGEARN C#CCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000100875353 518343467 /nfs/dbraw/zinc/34/34/67/518343467.db2.gz KIUCNOVNZDDXCR-LNVKXUELSA-N 0 0 445.541 3.247 50 30 IGEARN C=C(C)CN1CCN(c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000101385138 518607800 /nfs/dbraw/zinc/60/78/00/518607800.db2.gz NYOXDSCOBHSMEA-QXAKKESOSA-N 0 0 426.517 3.219 50 30 IGEARN C=CCCCCCCCCCOCCOCCOCCOCCOCCOCCO ZINC000006692220 518699815 /nfs/dbraw/zinc/69/98/15/518699815.db2.gz XAEYLNCXMUBTLV-UHFFFAOYSA-N 0 0 434.614 3.385 50 30 in-vitro IGEARN CC(C)(C)NC(=O)CCN(/N=C/C=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21 ZINC000009851328 518723560 /nfs/dbraw/zinc/72/35/60/518723560.db2.gz SBPNIOZLNFIJAB-FHVNQGANSA-N 0 0 438.553 3.442 50 30 IGEARN C=CCN(C(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1)c1nc2c(s1)CCCC2 ZINC000029026906 518737277 /nfs/dbraw/zinc/73/72/77/518737277.db2.gz VUCZSABKGHMGKP-UHFFFAOYSA-N 0 0 435.933 3.381 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])cc1 ZINC000009226684 518772922 /nfs/dbraw/zinc/77/29/22/518772922.db2.gz ARPICAMYFORDDL-MRXNPFEDSA-N 0 0 445.497 3.364 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1CCOC)C(=O)CC(C)C ZINC000036042632 518791758 /nfs/dbraw/zinc/79/17/58/518791758.db2.gz DCZHSDGXRMEPTL-UHFFFAOYSA-N 0 0 447.601 3.373 50 30 IGEARN C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C[C@@H](O)COC(C)C ZINC000036206602 518800661 /nfs/dbraw/zinc/80/06/61/518800661.db2.gz OFVBSYOUAHTEDI-MRXNPFEDSA-N 0 0 443.569 3.434 50 30 IGEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@@H](C)c1ccc(F)c(F)c1 ZINC000024993388 518852694 /nfs/dbraw/zinc/85/26/94/518852694.db2.gz PLTUMTVFHATACS-PSLXWICFSA-N 0 0 425.435 3.307 50 30 IGEARN C=CCNC(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCCC ZINC000020853350 518897485 /nfs/dbraw/zinc/89/74/85/518897485.db2.gz QXTDGLXMUBFWJT-UHFFFAOYSA-N 0 0 438.619 3.261 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 ZINC000021915870 518955343 /nfs/dbraw/zinc/95/53/43/518955343.db2.gz MQVKCHNOTZSTNN-UHFFFAOYSA-N 0 0 425.510 3.312 50 30 IGEARN C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1Br ZINC000012532665 519006763 /nfs/dbraw/zinc/00/67/63/519006763.db2.gz HRYFUALBRRHXOS-UHFFFAOYSA-N 0 0 433.306 3.218 50 30 IGEARN C=CCn1c(C(=O)NCCCc2ccccc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561446 519165138 /nfs/dbraw/zinc/16/51/38/519165138.db2.gz VSVFOKBSKGJODE-UHFFFAOYSA-N 0 0 425.554 3.440 50 30 IGEARN C=CCn1c(C(=O)NCc2ccc(OC)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561442 519166114 /nfs/dbraw/zinc/16/61/14/519166114.db2.gz HDVHRPPCFALWMW-UHFFFAOYSA-N 0 0 427.526 3.016 50 30 IGEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCn1nnc2ccccc2c1=O ZINC000002662148 519185384 /nfs/dbraw/zinc/18/53/84/519185384.db2.gz LKLMXBHNSJGFPF-UHFFFAOYSA-N 0 0 434.525 3.460 50 30 IGEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2sc(C)c(C)c2c1=O ZINC000100843452 519196771 /nfs/dbraw/zinc/19/67/71/519196771.db2.gz HCVIVZIJTLQMJR-HNNXBMFYSA-N 0 0 445.566 3.460 50 30 IGEARN C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc(C)c(C)c2c1=O ZINC000003310874 519200909 /nfs/dbraw/zinc/20/09/09/519200909.db2.gz AEMPXQBGZFRGFM-UHFFFAOYSA-N 0 0 440.550 3.338 50 30 IGEARN C=CCn1c(SCC(=O)N[C@H](c2nccn2C)c2ccccc2)nnc1-c1ccco1 ZINC000021556785 519208697 /nfs/dbraw/zinc/20/86/97/519208697.db2.gz GMDAKFMLMPSUQE-IBGZPJMESA-N 0 0 434.525 3.456 50 30 IGEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013117333 519236889 /nfs/dbraw/zinc/23/68/89/519236889.db2.gz SNFOBOCMNNUXJT-INIZCTEOSA-N 0 0 439.522 3.338 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NCc2ccccc2C)c1C ZINC000064813564 519270048 /nfs/dbraw/zinc/27/00/48/519270048.db2.gz PDWTXXAYXSUBCD-UHFFFAOYSA-N 0 0 427.508 3.220 50 30 IGEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 ZINC000002256242 519741211 /nfs/dbraw/zinc/74/12/11/519741211.db2.gz YPAKARYUVGXEPQ-BRJLIKDPSA-N 0 0 431.456 3.343 50 30 IGEARN CCCN1C/C(=C\c2ccc(C(=O)NC)cc2)C(=O)/C(=C/c2ccc(C(=O)NC)cc2)C1 ZINC000096129869 519841881 /nfs/dbraw/zinc/84/18/81/519841881.db2.gz JHKOEIJYTRMGIC-HOFJZWJUSA-N 0 0 431.536 3.168 50 30 IGEARN CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1 ZINC000013810586 520209306 /nfs/dbraw/zinc/20/93/06/520209306.db2.gz UPEABDHFPCYGAR-SFHVURJKSA-N 0 0 437.544 3.323 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2nnnn2C)cs1 ZINC000019874008 520496134 /nfs/dbraw/zinc/49/61/34/520496134.db2.gz NREGBJCMZXTARQ-SFHVURJKSA-N 0 0 445.570 3.095 50 30 IGEARN CCCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC(C)=C2C(C)=O ZINC000020583316 520703114 /nfs/dbraw/zinc/70/31/14/520703114.db2.gz LAIYXGJUUCVTKJ-HXUWFJFHSA-N 0 0 449.301 3.046 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000012413005 521089360 /nfs/dbraw/zinc/08/93/60/521089360.db2.gz DFYBWVUGWKTAML-AVYPCKFXSA-N 0 0 440.477 3.450 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 ZINC000012412980 521090048 /nfs/dbraw/zinc/09/00/48/521090048.db2.gz OWWTYBYUQAFAIE-KIMHZCHSSA-N 0 0 439.464 3.090 50 30 IGEARN CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N(C)CCc1ccc(OC)c(OC)c1 ZINC000003293406 521183537 /nfs/dbraw/zinc/18/35/37/521183537.db2.gz VJIGCQJSXYPIRZ-QGZVFWFLSA-N 0 0 434.496 3.496 50 30 IGEARN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000012585398 522113645 /nfs/dbraw/zinc/11/36/45/522113645.db2.gz ARHXBAJDRRBJMA-JHGXHUTESA-N 0 0 427.482 3.072 50 30 IGEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001202588 522162460 /nfs/dbraw/zinc/16/24/60/522162460.db2.gz YZLFYHNDNUTHLW-DYESRHJHSA-N 0 0 425.481 3.163 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CN2CCOCC2)cs1 ZINC000019874014 522877866 /nfs/dbraw/zinc/87/78/66/522877866.db2.gz RMHPSRRVUFUXKI-NRFANRHFSA-N 0 0 430.570 3.357 50 30 IGEARN COC(=O)CSc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009189974 523248182 /nfs/dbraw/zinc/24/81/82/523248182.db2.gz GHDZRVBXKNNIGF-QGZVFWFLSA-N 0 0 434.468 3.480 50 30 IGEARN COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1Cl ZINC000020767146 523464194 /nfs/dbraw/zinc/46/41/94/523464194.db2.gz DHLOIEFTJWFLKQ-UHFFFAOYSA-N 0 0 434.899 3.332 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1F ZINC000013689547 523557819 /nfs/dbraw/zinc/55/78/19/523557819.db2.gz LRLNVEUBCDMUAT-HXUWFJFHSA-N 0 0 436.443 3.094 50 30 IGEARN COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000097994007 524514733 /nfs/dbraw/zinc/51/47/33/524514733.db2.gz IWHXERDSEXANBY-WUCQSXAQSA-N 0 0 447.535 3.429 50 30 IGEARN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1C ZINC000008809770 524700348 /nfs/dbraw/zinc/70/03/48/524700348.db2.gz SIQYQZQPYXLAEG-ODCIPOBUSA-N 0 0 448.399 3.456 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)sc2C1 ZINC000012975648 524721805 /nfs/dbraw/zinc/72/18/05/524721805.db2.gz HUOLNQUAFYNKRG-CYBMUJFWSA-N 0 0 436.493 3.392 50 30 IGEARN COc1ccc(OC)c([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019770222 524911131 /nfs/dbraw/zinc/91/11/31/524911131.db2.gz GKYYLKHPEQAEPM-AOMKIAJQSA-N 0 0 427.497 3.394 50 30 IGEARN Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)N(C)CCC#N)[C@@H]2c2cccs2)cc1 ZINC000021867101 524922526 /nfs/dbraw/zinc/92/25/26/524922526.db2.gz UZTIBKMOXJAIMK-DYESRHJHSA-N 0 0 425.510 3.066 50 30 IGEARN COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)cc1 ZINC000035843143 525273087 /nfs/dbraw/zinc/27/30/87/525273087.db2.gz MIOABYCDAMJFBS-QTDDQOEGSA-N 0 0 430.508 3.162 50 30 IGEARN COc1ccc([C@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)cc1OC ZINC000012446020 525403472 /nfs/dbraw/zinc/40/34/72/525403472.db2.gz IRJYEJSGFAOIQU-QGZVFWFLSA-N 0 0 447.491 3.013 50 30 IGEARN C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012913018 525733240 /nfs/dbraw/zinc/73/32/40/525733240.db2.gz NFIGAZFMUVCSTK-OAHLLOKOSA-N 0 0 429.567 3.166 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000012535799 526021386 /nfs/dbraw/zinc/02/13/86/526021386.db2.gz PIDQNTGBLHXUJO-JOCHJYFZSA-N 0 0 438.499 3.435 50 30 IGEARN N#CCCN(C(=O)COC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)c1ccccc1F ZINC000021181506 526449305 /nfs/dbraw/zinc/44/93/05/526449305.db2.gz YBSRCFDIEAPYNP-KRWDZBQOSA-N 0 0 446.866 3.069 50 30 IGEARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N1CCCS/C1=N\CCc1ccccc1 ZINC000016044818 526505600 /nfs/dbraw/zinc/50/56/00/526505600.db2.gz KNLVKEMNNARWRA-GYHWCHFESA-N 0 0 440.525 3.279 50 30 IGEARN N#C[C@H](c1ccc(Br)cc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000095454673 526510805 /nfs/dbraw/zinc/51/08/05/526510805.db2.gz IYPKPHXVRSQPTC-LJQANCHMSA-N 0 0 431.309 3.409 50 30 IGEARN N#C[C@](NC(=S)Nc1cccc(Cl)c1)(C(N)=O)C(=S)Nc1cccc(Cl)c1 ZINC000036615017 526514836 /nfs/dbraw/zinc/51/48/36/526514836.db2.gz PQOHOMWOTOOMJM-KRWDZBQOSA-N 0 0 438.365 3.467 50 30 IGEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(NN=Cc3cccs3)[nH]1)CCC2 ZINC000020479771 526531848 /nfs/dbraw/zinc/53/18/48/526531848.db2.gz XGKXVRMTJLUYRT-UFWORHAWSA-N 0 0 429.556 3.465 50 30 IGEARN N#Cc1ccccc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000023823483 526742627 /nfs/dbraw/zinc/74/26/27/526742627.db2.gz QBYIVUFWQGDXGP-UHFFFAOYSA-N 0 0 433.390 3.246 50 30 IGEARN N#Cc1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2 ZINC000021526177 526742730 /nfs/dbraw/zinc/74/27/30/526742730.db2.gz LGXJIEXACWAORV-UHFFFAOYSA-N 0 0 449.511 3.482 50 30 IGEARN O=S(=O)(N=C1CCCN1)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000021548840 527161507 /nfs/dbraw/zinc/16/15/07/527161507.db2.gz TWNGRIFFVOCZDQ-UHFFFAOYSA-N 0 0 429.523 3.111 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000013176237 527221323 /nfs/dbraw/zinc/22/13/23/527221323.db2.gz YIVKTDFKESXFNS-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000101306135 527284557 /nfs/dbraw/zinc/28/45/57/527284557.db2.gz ACQXCZXEOMESSX-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN O=c1c(C=[NH+]CCN2CCOCC2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000020470316 527449467 /nfs/dbraw/zinc/44/94/67/527449467.db2.gz HRSJOOUYRCRYQP-LFVJCYFKSA-N 0 0 433.537 3.193 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000000778997 555554489 /nfs/dbraw/zinc/55/44/89/555554489.db2.gz LLVZVFIUFYRNDP-QFIPXVFZSA-N 0 0 438.499 3.435 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000000778998 555554528 /nfs/dbraw/zinc/55/45/28/555554528.db2.gz LLVZVFIUFYRNDP-JOCHJYFZSA-N 0 0 438.499 3.435 50 30 IGEARN NC(=O)COc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1 ZINC000001126696 555641305 /nfs/dbraw/zinc/64/13/05/555641305.db2.gz VJDYJABJKMEORE-HSZRJFAPSA-N 0 0 443.528 3.364 50 30 IGEARN C[C@H](NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 ZINC000001198369 555677658 /nfs/dbraw/zinc/67/76/58/555677658.db2.gz GPXBQFABSWOIAS-MRSJDWDVSA-N 0 0 437.521 3.255 50 30 IGEARN COc1cc(Cl)c(/C=N/c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)c(OC)c1 ZINC000001243552 555687448 /nfs/dbraw/zinc/68/74/48/555687448.db2.gz OFSBJUPWYGUIMB-FSJBWODESA-N 0 0 429.860 3.298 50 30 IGEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002308061 555767590 /nfs/dbraw/zinc/76/75/90/555767590.db2.gz BNSJADPSPUNZKO-AZUAARDMSA-N 0 0 445.523 3.142 50 30 IGEARN C=CCNC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4cccs4)n32)C[C@H]1C ZINC000034707702 555822230 /nfs/dbraw/zinc/82/22/30/555822230.db2.gz BTHOPBDHJOQRKY-OAHLLOKOSA-N 0 0 433.541 3.412 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000009046531 556243230 /nfs/dbraw/zinc/24/32/30/556243230.db2.gz JBIDFDDWSDLYLT-OAQYLSRUSA-N 0 0 441.480 3.414 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009232475 556261696 /nfs/dbraw/zinc/26/16/96/556261696.db2.gz ZZNAJSXEUWLPOV-LJQANCHMSA-N 0 0 426.425 3.218 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009350068 556284434 /nfs/dbraw/zinc/28/44/34/556284434.db2.gz AYYZIJHTQCRLOJ-OAQYLSRUSA-N 0 0 439.464 3.190 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009380048 556287216 /nfs/dbraw/zinc/28/72/16/556287216.db2.gz NWXZXFKICAUTIC-SFHVURJKSA-N 0 0 446.297 3.418 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1 ZINC000013898122 556330308 /nfs/dbraw/zinc/33/03/08/556330308.db2.gz VGQORMLVZOSFTB-PLVXZXGYSA-N 0 0 444.538 3.265 50 30 IGEARN CC(C)[C@H](NC(=O)Cc1cccc2ccccc21)C(=O)OCC(=O)NC1(C#N)CCCCC1 ZINC000014013861 556355117 /nfs/dbraw/zinc/35/51/17/556355117.db2.gz CQAHFUQFZSNHON-DEOSSOPVSA-N 0 0 449.551 3.409 50 30 IGEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014200018 556390625 /nfs/dbraw/zinc/39/06/25/556390625.db2.gz LGIAHVYGYYUVBE-UHFFFAOYSA-N 0 0 437.525 3.212 50 30 IGEARN COc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O ZINC000004524116 556412964 /nfs/dbraw/zinc/41/29/64/556412964.db2.gz RYAQJZSBCFOCOL-XQNSMLJCSA-N 0 0 425.537 3.037 50 30 IGEARN COC(=O)c1ccc(COc2ccc([C@@H]3NC(=O)NC4=C3C(=O)CCC4)cc2OC)cc1 ZINC000014360995 556414793 /nfs/dbraw/zinc/41/47/93/556414793.db2.gz VEXBXUAGHUKQTE-QFIPXVFZSA-N 0 0 436.464 3.422 50 30 IGEARN Cc1nn(-c2ccccc2)c(COC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)c1C#N ZINC000032876591 556489373 /nfs/dbraw/zinc/48/93/73/556489373.db2.gz FRLFYXNOLIKWIV-XMMPIXPASA-N 0 0 430.508 3.479 50 30 IGEARN Cc1cc(=O)[nH]c(N/N=C/c2c(=O)n3cccc(C)c3nc2SCc2ccccc2)n1 ZINC000015634716 556539277 /nfs/dbraw/zinc/53/92/77/556539277.db2.gz BOEQIURNKNCKLP-FSJBWODESA-N 0 0 432.509 3.133 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000016736546 556633521 /nfs/dbraw/zinc/63/35/21/556633521.db2.gz LXQXGAVRELDAKH-VMMLISQSSA-N 0 0 436.483 3.136 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011851626 556661503 /nfs/dbraw/zinc/66/15/03/556661503.db2.gz LYGPOKZVGMQIDD-NKWDDMGQSA-N 0 0 445.566 3.341 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000017160654 556670544 /nfs/dbraw/zinc/67/05/44/556670544.db2.gz IKJPAHXDBXPQKY-HXUWFJFHSA-N 0 0 441.480 3.246 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000011913817 556672535 /nfs/dbraw/zinc/67/25/35/556672535.db2.gz SEGVUSWFTVIMEN-KBXCAEBGSA-N 0 0 449.887 3.245 50 30 IGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CCOC)C1=O ZINC000299800362 556695595 /nfs/dbraw/zinc/69/55/95/556695595.db2.gz XBPDYDUNEHEHEC-GGUMNFRJSA-N 0 0 444.959 3.495 50 30 IGEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)Cc1nc2ccccc2c(=O)[nH]1 ZINC000013598172 556701397 /nfs/dbraw/zinc/70/13/97/556701397.db2.gz WCHJZPFCRIENAQ-AWEZNQCLSA-N 0 0 435.553 3.442 50 30 IGEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1nc2ccccc2c(=O)[nH]1 ZINC000013598174 556701403 /nfs/dbraw/zinc/70/14/03/556701403.db2.gz WCHJZPFCRIENAQ-CQSZACIVSA-N 0 0 435.553 3.442 50 30 IGEARN N#Cc1nccnc1N1CCC(CNC(=O)CCc2ccccc2Br)CC1 ZINC000206604695 556799330 /nfs/dbraw/zinc/79/93/30/556799330.db2.gz FJXAYQYBPKHQFP-UHFFFAOYSA-N 0 0 428.334 3.076 50 30 IGEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019770223 556912427 /nfs/dbraw/zinc/91/24/27/556912427.db2.gz GKYYLKHPEQAEPM-OPAMFIHVSA-N 0 0 427.497 3.394 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccn1 ZINC000019857875 556931762 /nfs/dbraw/zinc/93/17/62/556931762.db2.gz CJQWKVCDYDFSDQ-BKTGTZMESA-N 0 0 438.505 3.077 50 30 IGEARN CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000019999616 556957462 /nfs/dbraw/zinc/95/74/62/556957462.db2.gz IYFGYPYATRZMHF-HXUWFJFHSA-N 0 0 442.537 3.057 50 30 IGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccncc1 ZINC000020309107 557007158 /nfs/dbraw/zinc/00/71/58/557007158.db2.gz XSRNYRXQPBOJRN-OAQYLSRUSA-N 0 0 431.492 3.470 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000017180856 557034463 /nfs/dbraw/zinc/03/44/63/557034463.db2.gz UAJXFIYQCRECSX-OAQYLSRUSA-N 0 0 441.480 3.246 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccccc2C)cc(OC)c1OC ZINC000046129370 557039344 /nfs/dbraw/zinc/03/93/44/557039344.db2.gz QJMYIXYMWPSAQS-QGZVFWFLSA-N 0 0 427.501 3.398 50 30 IGEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)cc1)NCCN1CCOCC1 ZINC000046133875 557040360 /nfs/dbraw/zinc/04/03/60/557040360.db2.gz NAKXCYQINSWBFE-UHFFFAOYSA-N 0 0 434.899 3.018 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCCN2CCOCC2)cc1Cl ZINC000046134490 557041276 /nfs/dbraw/zinc/04/12/76/557041276.db2.gz OLDVAWUFFNDWAY-UHFFFAOYSA-N 0 0 444.963 3.496 50 30 IGEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000046134844 557041684 /nfs/dbraw/zinc/04/16/84/557041684.db2.gz ATGANWODVQLXIU-UHFFFAOYSA-N 0 0 438.425 3.375 50 30 IGEARN COc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@@H]2CCCO2)cc1OC ZINC000046132319 557042364 /nfs/dbraw/zinc/04/23/64/557042364.db2.gz YTARUXMZHGRHMU-IBGZPJMESA-N 0 0 426.517 3.147 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(O)c1 ZINC000000703027 557138649 /nfs/dbraw/zinc/13/86/49/557138649.db2.gz DLMAZBSGNLWFRS-QFIPXVFZSA-N 0 0 448.475 3.049 50 30 IGEARN C#CCn1c2ccc3ccccc3c2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100893749 557198918 /nfs/dbraw/zinc/19/89/18/557198918.db2.gz WQIDCKDPKRGGEB-VHXPQNKSSA-N 0 0 449.557 3.481 50 30 IGEARN CCOC(=O)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@](C#N)(c1ccccc1)C2 ZINC000023314531 557215036 /nfs/dbraw/zinc/21/50/36/557215036.db2.gz AOFXCZRTGDXDGJ-JOCHJYFZSA-N 0 0 426.494 3.377 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NC)CC(=O)N2CCc2ccccc2)cc1 ZINC000018117054 557238263 /nfs/dbraw/zinc/23/82/63/557238263.db2.gz OSAHQZRDZSKXPQ-APPAOHSRSA-N 0 0 439.537 3.174 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cc(C)ccc2OC)cc1 ZINC000100129462 557241955 /nfs/dbraw/zinc/24/19/55/557241955.db2.gz XSSVIMXSBSPSIY-FUHWJXTLSA-N 0 0 434.492 3.488 50 30 IGEARN O=C(Nc1ccccc1)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000100428792 557260783 /nfs/dbraw/zinc/26/07/83/557260783.db2.gz VITXZNCKUWAFTO-UHFFFAOYSA-N 0 0 446.551 3.025 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300523 557271153 /nfs/dbraw/zinc/27/11/53/557271153.db2.gz AUAWAQRRTXSCDD-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101306112 557271517 /nfs/dbraw/zinc/27/15/17/557271517.db2.gz OWBYZUAUCLBKAD-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000100129501 557330224 /nfs/dbraw/zinc/33/02/24/557330224.db2.gz RUNDXUQURDLLHT-OXJNMPFZSA-N 0 0 447.491 3.129 50 30 IGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000102506798 557339817 /nfs/dbraw/zinc/33/98/17/557339817.db2.gz NPWVEWPJILKDRU-YDJIHCHBSA-N 0 0 429.469 3.454 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000102546949 557349009 /nfs/dbraw/zinc/34/90/09/557349009.db2.gz SWZKQZPITQIYSF-UYTDBDHRSA-N 0 0 426.252 3.017 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102508357 557349026 /nfs/dbraw/zinc/34/90/26/557349026.db2.gz JJLOGVLMDFNQAE-SELCWUDQSA-N 0 0 438.465 3.365 50 30 IGEARN CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102518955 557350985 /nfs/dbraw/zinc/35/09/85/557350985.db2.gz PSRAYGWNWYPRBO-JBCNATCCSA-N 0 0 440.565 3.455 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000102601153 557357799 /nfs/dbraw/zinc/35/77/99/557357799.db2.gz RGFPZEQXRZASNX-FZVFMAQTSA-N 0 0 432.542 3.450 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102557127 557358967 /nfs/dbraw/zinc/35/89/67/557358967.db2.gz NWOGLEZMEFCIPN-JBCNATCCSA-N 0 0 439.464 3.034 50 30 IGEARN N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 ZINC000024442395 557360648 /nfs/dbraw/zinc/36/06/48/557360648.db2.gz WLWGJGLRMZAUQL-UHFFFAOYSA-N 0 0 430.839 3.136 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102674807 557363142 /nfs/dbraw/zinc/36/31/42/557363142.db2.gz PAJRKAGTNUDLCR-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN CCOc1cc2ccccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000023697409 557371847 /nfs/dbraw/zinc/37/18/47/557371847.db2.gz UGCHLMGLLODYMA-UHFFFAOYSA-N 0 0 449.532 3.257 50 30 IGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(OC(C)C)cc1 ZINC000102737282 557379480 /nfs/dbraw/zinc/37/94/80/557379480.db2.gz DCGJEYIJBRMXFR-MRJHHRETSA-N 0 0 440.544 3.187 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c(OC)c1 ZINC000102753668 557383975 /nfs/dbraw/zinc/38/39/75/557383975.db2.gz JUXGDJVBPZEAJZ-YDJIHCHBSA-N 0 0 437.452 3.005 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000102876298 557395517 /nfs/dbraw/zinc/39/55/17/557395517.db2.gz LZOCGVFNTKVOSD-YDJIHCHBSA-N 0 0 444.890 3.233 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000102857464 557398847 /nfs/dbraw/zinc/39/88/47/557398847.db2.gz NETUDRZANOYAKQ-SZFNYVLUSA-N 0 0 429.494 3.453 50 30 IGEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102926705 557410047 /nfs/dbraw/zinc/41/00/47/557410047.db2.gz CPEONOANZPUSCJ-IUOUCKIRSA-N 0 0 437.492 3.477 50 30 IGEARN COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ncc(Br)cc2C#N)CC1=O ZINC000408516129 557411960 /nfs/dbraw/zinc/41/19/60/557411960.db2.gz RFRHKQHGGWLALL-CYBMUJFWSA-N 0 0 429.274 3.024 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102930732 557412350 /nfs/dbraw/zinc/41/23/50/557412350.db2.gz IQRNMJQGEUGGLB-NHFXJNLRSA-N 0 0 440.452 3.370 50 30 IGEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000024507561 557437367 /nfs/dbraw/zinc/43/73/67/557437367.db2.gz GVNWMRGKQJSHIC-UHFFFAOYSA-N 0 0 441.409 3.123 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC ZINC000103959152 557445859 /nfs/dbraw/zinc/44/58/59/557445859.db2.gz XPYAMVRHURNRPA-MRJHHRETSA-N 0 0 441.480 3.089 50 30 IGEARN C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000014866576 557454510 /nfs/dbraw/zinc/45/45/10/557454510.db2.gz LPDLDMKXPVKYOR-HNNXBMFYSA-N 0 0 433.505 3.483 50 30 IGEARN COc1cc(C(=O)N/C(=N/c2cccc(F)c2)NCc2ccncc2)cc(OC)c1OC ZINC000045940226 557548831 /nfs/dbraw/zinc/54/88/31/557548831.db2.gz YJGPEQFZXQHAME-UHFFFAOYSA-N 0 0 438.459 3.454 50 30 IGEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1 ZINC000229947328 557834168 /nfs/dbraw/zinc/83/41/68/557834168.db2.gz LWPJFHKWOYSMKW-GEDLKBKPSA-N 0 0 427.497 3.347 50 30 IGEARN CO/N=C(\Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1 ZINC000001405565 562921795 /nfs/dbraw/zinc/92/17/95/562921795.db2.gz WUATWPBVELCKLK-KGENOOAVSA-N 0 0 425.714 3.310 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1 ZINC000002379113 562927313 /nfs/dbraw/zinc/92/73/13/562927313.db2.gz RCZGJPUOHRPJKM-UHFFFAOYSA-N 0 0 438.513 3.224 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 ZINC000003260998 562933472 /nfs/dbraw/zinc/93/34/72/562933472.db2.gz XTLOXKVTOAEXHI-QHCPKHFHSA-N 0 0 439.471 3.307 50 30 IGEARN C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)nnc1-c1ccncc1 ZINC000003385733 562935144 /nfs/dbraw/zinc/93/51/44/562935144.db2.gz QJSIKPCSCWYGEU-UHFFFAOYSA-N 0 0 436.541 3.024 50 30 IGEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)NCc1ccco1 ZINC000004167198 562942470 /nfs/dbraw/zinc/94/24/70/562942470.db2.gz ANHRPXJSXCDUNL-UHFFFAOYSA-N 0 0 441.513 3.063 50 30 aggregator IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000009448159 562971287 /nfs/dbraw/zinc/97/12/87/562971287.db2.gz RGFPZEQXRZASNX-NCUQJHPUSA-N 0 0 432.542 3.450 50 30 IGEARN CC(C)c1ccc(NC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860542 562977645 /nfs/dbraw/zinc/97/76/45/562977645.db2.gz UJNAYPCDHJFMNG-VQTJNVASSA-N 0 0 443.594 3.481 50 30 IGEARN COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015890510 563018222 /nfs/dbraw/zinc/01/82/22/563018222.db2.gz HFHKJXTVHMBVMB-MFHOCOOASA-N 0 0 444.578 3.320 50 30 IGEARN CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(-c3cccs3)c(C#N)c(=O)n12 ZINC000001016879 568651050 /nfs/dbraw/zinc/65/10/50/568651050.db2.gz MQQQGMORABHKQT-UHFFFAOYSA-N 0 0 425.857 3.310 50 30 IGEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Br)cc1 ZINC000003947127 568742070 /nfs/dbraw/zinc/74/20/70/568742070.db2.gz JKXQQKMKUHEOII-UFFVCSGVSA-N 0 0 444.289 3.269 50 30 IGEARN CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccccc1Br ZINC000003487042 568750221 /nfs/dbraw/zinc/75/02/21/568750221.db2.gz JHKCOJSWTAZRJP-UHFFFAOYSA-N 0 0 435.709 3.483 50 30 IGEARN N=C(NN=Cc1ccccc1O)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000004017524 568758505 /nfs/dbraw/zinc/75/85/05/568758505.db2.gz FMQJGTYUYIEKGC-LKKXKRCMSA-N 0 0 447.314 3.078 50 30 IGEARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000025668223 568774482 /nfs/dbraw/zinc/77/44/82/568774482.db2.gz WBBSVSQAQPGRQD-IBGZPJMESA-N 0 0 438.471 3.176 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(OC)c1OC ZINC000014944745 568800792 /nfs/dbraw/zinc/80/07/92/568800792.db2.gz MWLRCCCTLRNUCD-IXFSTUDKSA-N 0 0 449.503 3.497 50 30 IGEARN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1O ZINC000009234645 568818306 /nfs/dbraw/zinc/81/83/06/568818306.db2.gz ZLTWWKXFFPDDLK-UHFFFAOYSA-N 0 0 435.553 3.278 50 30 IGEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)NCCc2ccc(OC)cc2)c1 ZINC000009663192 568819236 /nfs/dbraw/zinc/81/92/36/568819236.db2.gz YIWLCYBXVKKNOS-UHFFFAOYSA-N 0 0 428.492 3.306 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cccc(N3CCCC3=O)c2)nnc1-c1cccnc1 ZINC000010811794 568820258 /nfs/dbraw/zinc/82/02/58/568820258.db2.gz IEPIVTGFGUOFDU-UHFFFAOYSA-N 0 0 434.525 3.384 50 30 IGEARN C=C(C)CN(CC)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1 ZINC000014882626 568827465 /nfs/dbraw/zinc/82/74/65/568827465.db2.gz AUDXYKSANFHKML-OALUTQOASA-N 0 0 439.556 3.103 50 30 IGEARN C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000000630227 568832061 /nfs/dbraw/zinc/83/20/61/568832061.db2.gz KHHJFRQMIPBMPF-KGLIPLIRSA-N 0 0 433.599 3.156 50 30 IGEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)cc1 ZINC000001832831 568834363 /nfs/dbraw/zinc/83/43/63/568834363.db2.gz UHEGCTWEHAQPIE-MOSHPQCFSA-N 0 0 427.489 3.116 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002304941 568835031 /nfs/dbraw/zinc/83/50/31/568835031.db2.gz OFMHAPBANVYYCU-GFCAVMEOSA-N 0 0 430.529 3.273 50 30 IGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002486125 568838286 /nfs/dbraw/zinc/83/82/86/568838286.db2.gz IHFDCWTVLUFLLW-SFHVURJKSA-N 0 0 432.498 3.092 50 30 IGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cccc(Cl)c2C)NC[C@H]2CCCO2)cc1 ZINC000015828134 568841210 /nfs/dbraw/zinc/84/12/10/568841210.db2.gz VJODFBYYQZSSCQ-LJQANCHMSA-N 0 0 442.947 3.471 50 30 IGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cc(Cl)ccc2C)NC[C@@H]2CCCO2)cc1 ZINC000015828112 568841307 /nfs/dbraw/zinc/84/13/07/568841307.db2.gz MULJGKXBJFWJBN-FQEVSTJZSA-N 0 0 442.947 3.471 50 30 IGEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(OC)cc1 ZINC000006155945 568848042 /nfs/dbraw/zinc/84/80/42/568848042.db2.gz SNOWPRAJENOVDH-IFMALSPDSA-N 0 0 443.521 3.386 50 30 IGEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C(=O)NC1=S ZINC000017150200 568851192 /nfs/dbraw/zinc/85/11/92/568851192.db2.gz VJOCDRAEWHBVHP-WOJGMQOQSA-N 0 0 437.521 3.002 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000024984119 568861150 /nfs/dbraw/zinc/86/11/50/568861150.db2.gz KNGBMEBSGOLGPV-FQEVSTJZSA-N 0 0 442.537 3.290 50 30 IGEARN Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)Nc1cccc(C#Cc2cccs2)c1 ZINC000027861163 568864070 /nfs/dbraw/zinc/86/40/70/568864070.db2.gz JXEBPJWBSZZAQC-AWEZNQCLSA-N 0 0 429.523 3.058 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012936826 568866196 /nfs/dbraw/zinc/86/61/96/568866196.db2.gz FCJYFBPRSHLDPG-UHFFFAOYSA-N 0 0 446.473 3.159 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000009446558 568883423 /nfs/dbraw/zinc/88/34/23/568883423.db2.gz ACQXCZXEOMESSX-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCc1ccc(C#N)cc1 ZINC000006346707 568893174 /nfs/dbraw/zinc/89/31/74/568893174.db2.gz WEYMMUJXAALBOX-UHFFFAOYSA-N 0 0 442.566 3.241 50 30 IGEARN Cc1c2c(nn1C)n(CCC(=O)Nc1sc3c(c1C#N)CCC3)c(=O)cc2C(F)F ZINC000036621476 569126218 /nfs/dbraw/zinc/12/62/18/569126218.db2.gz QYYMSHBTCZXBNG-UHFFFAOYSA-N 0 0 431.468 3.432 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)N(Cc2ccccc2F)C2CC2)CC1 ZINC000027104913 569177267 /nfs/dbraw/zinc/17/72/67/569177267.db2.gz IGITXYQYFFKPCY-UHFFFAOYSA-N 0 0 449.486 3.259 50 30 IGEARN O=C1CN(/N=C/c2ccncc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccccc3)N12 ZINC000002098585 569179449 /nfs/dbraw/zinc/17/94/49/569179449.db2.gz LPMDKAJXZNVCJP-UIAHHWCESA-N 0 0 435.487 3.282 50 30 IGEARN N#Cc1c(NC(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)sc2c1CCCCC2 ZINC000027141633 569181074 /nfs/dbraw/zinc/18/10/74/569181074.db2.gz WEDXYYXHYBXLQQ-SFHVURJKSA-N 0 0 426.542 3.201 50 30 IGEARN COc1ccc(CC(=O)C=Cc2c(CCN(C)C(C)=O)cc3c(c2OC)OCO3)cc1 ZINC000002156290 569187548 /nfs/dbraw/zinc/18/75/48/569187548.db2.gz QRTAZMDQQWRDDR-JXMROGBWSA-N 0 0 425.481 3.278 50 30 IGEARN CC(C)(C)c1ccc(S(=O)(=O)Oc2ccccc2C=NN=C2NC(=O)CS2)cc1 ZINC000252618434 569198049 /nfs/dbraw/zinc/19/80/49/569198049.db2.gz LGOCSPLHZRDJNF-UHFFFAOYSA-N 0 0 431.539 3.305 50 30 IGEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc21 ZINC000002247352 569214632 /nfs/dbraw/zinc/21/46/32/569214632.db2.gz BZKLOYYWKZJKTB-LGJNPRDNSA-N 0 0 432.484 3.380 50 30 IGEARN C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002276598 569217831 /nfs/dbraw/zinc/21/78/31/569217831.db2.gz YIRACIJMTWPXKL-LJQANCHMSA-N 0 0 431.471 3.432 50 30 IGEARN C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCC=C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000101026243 569258673 /nfs/dbraw/zinc/25/86/73/569258673.db2.gz WZERQFNBSBWGLE-WSBSSDNKSA-N 0 0 440.536 3.035 50 30 IGEARN N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002363842 569287808 /nfs/dbraw/zinc/28/78/08/569287808.db2.gz DUSNBZJSSSNJLW-GOSISDBHSA-N 0 0 428.901 3.158 50 30 IGEARN COc1ccc(C(=O)NC(=S)Nc2cccc(C#N)c2)cc1I ZINC000008722766 569290185 /nfs/dbraw/zinc/29/01/85/569290185.db2.gz PDFKXWKRYKJTSF-UHFFFAOYSA-N 0 0 437.262 3.298 50 30 IGEARN CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1 ZINC000009222355 569294493 /nfs/dbraw/zinc/29/44/93/569294493.db2.gz YTVXBJCZLFKGMD-XAYXJRQQSA-N 0 0 441.491 3.077 50 30 IGEARN Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009426813 569296108 /nfs/dbraw/zinc/29/61/08/569296108.db2.gz UYWDROBWJPRLBF-UHFFFAOYSA-N 0 0 425.901 3.245 50 30 IGEARN CN(c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1)S(=O)(=O)c1cccs1 ZINC000012972220 569305451 /nfs/dbraw/zinc/30/54/51/569305451.db2.gz XKCXVDDZOPPXRC-UHFFFAOYSA-N 0 0 427.507 3.462 50 30 IGEARN Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nn1-c1ccccc1Cl ZINC000012999928 569306098 /nfs/dbraw/zinc/30/60/98/569306098.db2.gz OGTOTRSONGTWGA-UHFFFAOYSA-N 0 0 447.926 3.024 50 30 IGEARN CCN(Cc1cc(Br)ccc1O)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000078947481 569320438 /nfs/dbraw/zinc/32/04/38/569320438.db2.gz AWURAQOVQLIBSI-UHFFFAOYSA-N 0 0 432.318 3.313 50 30 IGEARN CSc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccccc2)n1 ZINC000019820774 569330011 /nfs/dbraw/zinc/33/00/11/569330011.db2.gz NRIKOWVVMWGYJI-UHFFFAOYSA-N 0 0 425.539 3.039 50 30 IGEARN COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O ZINC000002967346 569432978 /nfs/dbraw/zinc/43/29/78/569432978.db2.gz DKIWQSGELAWETE-GOSISDBHSA-N 0 0 447.520 3.007 50 30 IGEARN Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C#N)cc3)c2=O)ccc1F ZINC000057494676 569437723 /nfs/dbraw/zinc/43/77/23/569437723.db2.gz DPBMQZLSHNDTJO-UHFFFAOYSA-N 0 0 434.452 3.172 50 30 IGEARN C=C(C)CSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1CC ZINC000003125408 569440600 /nfs/dbraw/zinc/44/06/00/569440600.db2.gz SSRAMBUJMMLWPH-UHFFFAOYSA-N 0 0 431.381 3.207 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc3c4c([nH]c32)CCCC4)CC1 ZINC000030110793 569440807 /nfs/dbraw/zinc/44/08/07/569440807.db2.gz SIZMPNNSEJSOOK-UHFFFAOYSA-N 0 0 448.548 3.065 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(F)cc1 ZINC000003437507 569451071 /nfs/dbraw/zinc/45/10/71/569451071.db2.gz BAXBGCDZNFPBKM-ZDUSSCGKSA-N 0 0 425.489 3.488 50 30 IGEARN COCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2cc(Cl)ccc2c1=O ZINC000003442638 569451311 /nfs/dbraw/zinc/45/13/11/569451311.db2.gz BSCAICFMQSCYQV-UHFFFAOYSA-N 0 0 428.901 3.299 50 30 IGEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1 ZINC000254853786 569452499 /nfs/dbraw/zinc/45/24/99/569452499.db2.gz DFDPVYKELQFTBL-UHFFFAOYSA-N 0 0 432.484 3.037 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc2ccccc2oc1=O ZINC000031421312 569456452 /nfs/dbraw/zinc/45/64/52/569456452.db2.gz NFZDUOUZWIGNSQ-UHFFFAOYSA-N 0 0 439.493 3.296 50 30 IGEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)cc1 ZINC000032502137 569461928 /nfs/dbraw/zinc/46/19/28/569461928.db2.gz FFOVSIKOQGHYFD-XKZIYDEJSA-N 0 0 436.508 3.104 50 30 IGEARN Cc1oc(C(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000038489359 569463105 /nfs/dbraw/zinc/46/31/05/569463105.db2.gz WQHLMHBUQBWWON-VXGBXAGGSA-N 0 0 437.905 3.163 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000008767401 569474877 /nfs/dbraw/zinc/47/48/77/569474877.db2.gz QSFKARLJXMYNRC-HSZRJFAPSA-N 0 0 448.519 3.162 50 30 IGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000009019347 569496912 /nfs/dbraw/zinc/49/69/12/569496912.db2.gz RUIQJGLOGQLODR-NRFANRHFSA-N 0 0 441.480 3.327 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009041216 569497610 /nfs/dbraw/zinc/49/76/10/569497610.db2.gz VGBBVMVZIQMPMW-JBCNATCCSA-N 0 0 440.927 3.402 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009069666 569500128 /nfs/dbraw/zinc/50/01/28/569500128.db2.gz DCZKVXXHJJRAOR-NHFXJNLRSA-N 0 0 426.538 3.201 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(OC)c1 ZINC000245237500 569500440 /nfs/dbraw/zinc/50/04/40/569500440.db2.gz LDOBSANNDYSFBP-OSWMTFESSA-N 0 0 430.545 3.300 50 30 IGEARN CCn1c2ccc(NC(=O)CSc3nc(C)cc(COC)c3C#N)cc2n(CC)c1=O ZINC000009096555 569501446 /nfs/dbraw/zinc/50/14/46/569501446.db2.gz RYEROHASAQUSLB-UHFFFAOYSA-N 0 0 439.541 3.295 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009122706 569504219 /nfs/dbraw/zinc/50/42/19/569504219.db2.gz VGBBVMVZIQMPMW-MRJHHRETSA-N 0 0 440.927 3.402 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000009187608 569510363 /nfs/dbraw/zinc/51/03/63/569510363.db2.gz IYRULFWFHQHKQZ-WUTJBMLESA-N 0 0 444.962 3.385 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000009187866 569510479 /nfs/dbraw/zinc/51/04/79/569510479.db2.gz DVKWCCFZAXRHPU-NCCQTLTRSA-N 0 0 432.542 3.450 50 30 IGEARN Cc1c(C(=O)/N=c2\c(C#N)cc3c(nc4ccccn4c3=O)n2C(C)C)cccc1[N+](=O)[O-] ZINC000009222949 569512857 /nfs/dbraw/zinc/51/28/57/569512857.db2.gz ZQJQDVKXMTZAEL-LHLOQNFPSA-N 0 0 442.435 3.060 50 30 IGEARN COc1ccc(/C=C2\Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)cc1OC ZINC000009236486 569514128 /nfs/dbraw/zinc/51/41/28/569514128.db2.gz IFHIBYHHFDKJDQ-MOSHPQCFSA-N 0 0 425.437 3.459 50 30 IGEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnnn2C2CCCCC2)c1C#N ZINC000009257487 569516840 /nfs/dbraw/zinc/51/68/40/569516840.db2.gz TUVUZXXHOKGXHL-KRWDZBQOSA-N 0 0 443.577 3.378 50 30 IGEARN N#Cc1ccccc1Sc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000009349170 569524700 /nfs/dbraw/zinc/52/47/00/569524700.db2.gz DAENOOUBCCSKEZ-UHFFFAOYSA-N 0 0 437.546 3.329 50 30 IGEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1[C@@H]1COc2ccccc2O1 ZINC000009365050 569526130 /nfs/dbraw/zinc/52/61/30/569526130.db2.gz QLSMIYKLFLSHQV-FQEVSTJZSA-N 0 0 448.504 3.446 50 30 IGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCSc1nc2ccccc2[nH]1 ZINC000009366999 569526360 /nfs/dbraw/zinc/52/63/60/569526360.db2.gz VIRFXIZBHBDIBV-UHFFFAOYSA-N 0 0 439.453 3.397 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)c3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009422298 569532831 /nfs/dbraw/zinc/53/28/31/569532831.db2.gz LJGXNRLGHZKEHM-XCJAOTHZSA-N 0 0 449.985 3.321 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2C[C@H]1CCCO1 ZINC000009431984 569534316 /nfs/dbraw/zinc/53/43/16/569534316.db2.gz QCZAAXOJSXQNJL-DXPJPUQTSA-N 0 0 442.471 3.204 50 30 IGEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O ZINC000009441956 569535428 /nfs/dbraw/zinc/53/54/28/569535428.db2.gz YQXUPXDMWNBQHN-UHFFFAOYSA-N 0 0 449.419 3.355 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000009487004 569539654 /nfs/dbraw/zinc/53/96/54/569539654.db2.gz TYLCTUUIYHZJGF-IOGQSSPCSA-N 0 0 434.970 3.180 50 30 IGEARN COc1cc(OC)c(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009488311 569539887 /nfs/dbraw/zinc/53/98/87/569539887.db2.gz PWLTVUOCYDOUHY-WNORWMENSA-N 0 0 446.978 3.005 50 30 IGEARN N#CCCn1c2ccccc2nc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000009493879 569540787 /nfs/dbraw/zinc/54/07/87/569540787.db2.gz LMWMVYRMZMKOHV-UHFFFAOYSA-N 0 0 437.481 3.162 50 30 IGEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nncn2-c2ccccc2)c1C#N ZINC000009546881 569546309 /nfs/dbraw/zinc/54/63/09/569546309.db2.gz SHHKKCNANGEDOO-GOSISDBHSA-N 0 0 436.541 3.467 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12c1ccccc1N(C)C2=O ZINC000009556897 569546866 /nfs/dbraw/zinc/54/68/66/569546866.db2.gz OWJAUARNYIBGRF-QHCPKHFHSA-N 0 0 440.883 3.085 50 30 IGEARN CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc2c1 ZINC000009580457 569548766 /nfs/dbraw/zinc/54/87/66/569548766.db2.gz YDFZTPFLSXBHEX-UHFFFAOYSA-N 0 0 446.466 3.132 50 30 IGEARN C=CCn1cc(C(=O)NCCCC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009731310 569564579 /nfs/dbraw/zinc/56/45/79/569564579.db2.gz SDLHEAMSNGGEEB-UHFFFAOYSA-N 0 0 445.585 3.282 50 30 IGEARN N#Cc1c2c(sc1NC(=O)CSc1ccc(S(=O)(=O)N3CCCC3)cn1)CCC2 ZINC000009737932 569564872 /nfs/dbraw/zinc/56/48/72/569564872.db2.gz YBMJSEKUZJNAQW-UHFFFAOYSA-N 0 0 448.595 3.019 50 30 IGEARN CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c1=O ZINC000009911224 569573247 /nfs/dbraw/zinc/57/32/47/569573247.db2.gz XYZPTDZJPRYJJW-UHFFFAOYSA-N 0 0 434.521 3.308 50 30 IGEARN CC1(C)Cc2c(C#N)c(OCC(=O)NCCc3ccccc3)nc(N3CCCC3)c2CO1 ZINC000071281727 569573649 /nfs/dbraw/zinc/57/36/49/569573649.db2.gz SEFRNHYGUYCSOJ-UHFFFAOYSA-N 0 0 434.540 3.142 50 30 IGEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)CNCc3ccco3)CC1)CCC2 ZINC000009410768 132316144 /nfs/dbraw/zinc/31/61/44/132316144.db2.gz BDOVSVHXNAJDNF-UHFFFAOYSA-N 0 0 441.535 3.140 50 30 IGEARN CC(=O)c1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(OCC#N)cc43)CC2)cc1 ZINC000040268728 518350896 /nfs/dbraw/zinc/35/08/96/518350896.db2.gz FBDOSNCWISYLNX-HSZRJFAPSA-N 0 0 432.480 3.221 50 30 IGEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c12 ZINC000006759206 518612217 /nfs/dbraw/zinc/61/22/17/518612217.db2.gz FKVQYDCNYYQWNY-UHFFFAOYSA-N 0 0 426.513 3.036 50 30 IGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1OC ZINC000055154363 518689710 /nfs/dbraw/zinc/68/97/10/518689710.db2.gz RSVHBJNNXHYSBM-YVWYTEFXSA-N 0 0 437.584 3.412 50 30 IGEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1 ZINC000032910342 518821146 /nfs/dbraw/zinc/82/11/46/518821146.db2.gz NXQSGZUENJSGBT-GOSISDBHSA-N 0 0 435.885 3.194 50 30 IGEARN C=CCNC(=O)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1 ZINC000011070421 518906612 /nfs/dbraw/zinc/90/66/12/518906612.db2.gz ZRDBDIWTJVPHCX-UHFFFAOYSA-N 0 0 446.916 3.277 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036212699 518917900 /nfs/dbraw/zinc/91/79/00/518917900.db2.gz ZXOJDIUZGKGYOP-NRFANRHFSA-N 0 0 439.943 3.293 50 30 IGEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)C1 ZINC000012343781 518929570 /nfs/dbraw/zinc/92/95/70/518929570.db2.gz RRYQQMDSXJYJSQ-AWEZNQCLSA-N 0 0 445.878 3.152 50 30 IGEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000057531412 518972805 /nfs/dbraw/zinc/97/28/05/518972805.db2.gz DMEBZLFXJNWFGN-FQEVSTJZSA-N 0 0 445.475 3.203 50 30 IGEARN C=CCOc1ccc(C=CC(=O)N(CCOC)Cc2nc3ccccc3c(=O)[nH]2)cc1OC ZINC000012755060 519011703 /nfs/dbraw/zinc/01/17/03/519011703.db2.gz WGOKWILWCGYSOM-ZRDIBKRKSA-N 0 0 449.507 3.185 50 30 IGEARN C=CCOc1ccc(Cl)cc1-n1c(C)c(C)n2c1nc1c2c(=O)n(CC=C)c(=O)n1C ZINC000016991522 519036129 /nfs/dbraw/zinc/03/61/29/519036129.db2.gz LEUQLPSURIOYTF-UHFFFAOYSA-N 0 0 439.903 3.160 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(OC)c1 ZINC000012747985 519141472 /nfs/dbraw/zinc/14/14/72/519141472.db2.gz LDOBSANNDYSFBP-NVTAWBTOSA-N 0 0 430.545 3.300 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)NCCOC)c1C ZINC000012423892 519168499 /nfs/dbraw/zinc/16/84/99/519168499.db2.gz MVVOPNCYPAISJC-UHFFFAOYSA-N 0 0 444.553 3.185 50 30 IGEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccco1 ZINC000038535167 519202932 /nfs/dbraw/zinc/20/29/32/519202932.db2.gz HRMZLCCYUBSAEM-HNNXBMFYSA-N 0 0 437.525 3.230 50 30 IGEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@H]1COc2ccccc2O1 ZINC000013117334 519237167 /nfs/dbraw/zinc/23/71/67/519237167.db2.gz SNFOBOCMNNUXJT-MRXNPFEDSA-N 0 0 439.522 3.338 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2sccc2c1=O ZINC000012798314 519258116 /nfs/dbraw/zinc/25/81/16/519258116.db2.gz FDEYERTVYTVICJ-LLVKDONJSA-N 0 0 427.507 3.338 50 30 IGEARN C=CCn1c(Sc2nc(C)nc3sc4c(c32)CCC4)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000040023360 519259935 /nfs/dbraw/zinc/25/99/35/519259935.db2.gz FHKCLQIMCKSUQM-LBPRGKRZSA-N 0 0 447.611 3.319 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cccc(OC)c2)c1C ZINC000064813538 519271137 /nfs/dbraw/zinc/27/11/37/519271137.db2.gz MUUUMKSOMAPOSF-UHFFFAOYSA-N 0 0 429.480 3.242 50 30 IGEARN CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000048356125 519699166 /nfs/dbraw/zinc/69/91/66/519699166.db2.gz YRUMYSHRDKVNMH-OAQYLSRUSA-N 0 0 427.426 3.402 50 30 IGEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)cc1 ZINC000002531660 519902721 /nfs/dbraw/zinc/90/27/21/519902721.db2.gz BMDMMKYEWTVVDK-SRZZPIQSSA-N 0 0 436.331 3.495 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033834257 520212125 /nfs/dbraw/zinc/21/21/25/520212125.db2.gz ZBOHYJTWBWRBEC-LLSQANQASA-N 0 0 442.468 3.161 50 30 IGEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21 ZINC000001889213 520398738 /nfs/dbraw/zinc/39/87/38/520398738.db2.gz GFCQFJLHGBPPBP-ZCXUNETKSA-N 0 0 441.827 3.302 50 30 IGEARN CCN(CCC#N)c1ccc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1 ZINC000012741253 520978785 /nfs/dbraw/zinc/97/87/85/520978785.db2.gz RRYMMAHSDBXUKQ-QFIPXVFZSA-N 0 0 445.527 3.342 50 30 IGEARN CCOc1ccc(S(=O)(=O)NN=C2C(=O)Nc3c2cc(F)cc3Br)cc1 ZINC000002644512 521191528 /nfs/dbraw/zinc/19/15/28/521191528.db2.gz WKJWFQQRSXGIFL-UHFFFAOYSA-N 0 0 442.266 3.271 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000011859825 521532759 /nfs/dbraw/zinc/53/27/59/521532759.db2.gz VJPJYPMQIVRBAQ-DPHDRGAJSA-N 0 0 437.568 3.094 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100975403 521532868 /nfs/dbraw/zinc/53/28/68/521532868.db2.gz LYGPOKZVGMQIDD-MLSMKVKPSA-N 0 0 445.566 3.341 50 30 IGEARN CCOC(=O)c1cnc(N=NCc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc1 ZINC000252494443 521571520 /nfs/dbraw/zinc/57/15/20/521571520.db2.gz NWCKTCNJVAWUHH-BHGWPJFGSA-N 0 0 435.396 3.227 50 30 IGEARN CCN1CCN(CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1 ZINC000022035832 521676976 /nfs/dbraw/zinc/67/69/76/521676976.db2.gz VHZYPYZXZFMUEC-MRXNPFEDSA-N 0 0 433.375 3.386 50 30 IGEARN COc1cc(-c2nc3n(n2)[C@@H](c2ccncc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000015962268 521905741 /nfs/dbraw/zinc/90/57/41/521905741.db2.gz COONUZWIKXURSG-FQEVSTJZSA-N 0 0 433.468 3.388 50 30 IGEARN COC(=O)c1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1OC ZINC000000628465 521914672 /nfs/dbraw/zinc/91/46/72/521914672.db2.gz VBLNGSKADCZOBU-HXUWFJFHSA-N 0 0 443.496 3.267 50 30 IGEARN COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c3c(c2OC)OCO3)c(OC)c2c1OCO2 ZINC000035324846 521924876 /nfs/dbraw/zinc/92/48/76/521924876.db2.gz YYQCRFLDJUULRG-KQQUZDAGSA-N 0 0 442.420 3.474 50 30 IGEARN COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OCC#N ZINC000008863507 522012680 /nfs/dbraw/zinc/01/26/80/522012680.db2.gz HDTIDBFJDCXKIZ-YBEGLDIGSA-N 0 0 442.294 3.130 50 30 IGEARN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000012585405 522114929 /nfs/dbraw/zinc/11/49/29/522114929.db2.gz ARHXBAJDRRBJMA-JEBJBBSMSA-N 0 0 427.482 3.072 50 30 IGEARN CCc1noc(Cn2cnc3c4cc(OC)ccc4n(Cc4cccc(C#N)c4)c3c2=O)n1 ZINC000033311862 522901359 /nfs/dbraw/zinc/90/13/59/522901359.db2.gz IZKOQFCDTWRFOH-UHFFFAOYSA-N 0 0 440.463 3.273 50 30 IGEARN CCn1c(Sc2ncccc2C#N)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000012735833 523248813 /nfs/dbraw/zinc/24/88/13/523248813.db2.gz MNKGIFKAVVPQCF-UHFFFAOYSA-N 0 0 440.554 3.167 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000103884112 523271562 /nfs/dbraw/zinc/27/15/62/523271562.db2.gz DOKVTGWPNNRBHD-WOOAAIBNSA-N 0 0 445.468 3.072 50 30 IGEARN COc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4C3(C)C)C2=O)c(OC)c1 ZINC000002155415 523442249 /nfs/dbraw/zinc/44/22/49/523442249.db2.gz PKLJTOPNHVPZRE-SCRDLHCBSA-N 0 0 446.507 3.050 50 30 IGEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O ZINC000016618699 523498447 /nfs/dbraw/zinc/49/84/47/523498447.db2.gz UQKUCORGPIDJDN-UHFFFAOYSA-N 0 0 444.841 3.486 50 30 IGEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1 ZINC000040134756 523786441 /nfs/dbraw/zinc/78/64/41/523786441.db2.gz ULLUGEVRDAXEBP-JCMHNJIXSA-N 0 0 427.313 3.454 50 30 IGEARN COC(=O)[C@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl ZINC000012950233 523847143 /nfs/dbraw/zinc/84/71/43/523847143.db2.gz PJWKNGPDPAAESU-BCUFPXHISA-N 0 0 440.239 3.376 50 30 IGEARN COc1ccc(CC(=O)C=Cc2c(CCN(C)C(C)=O)cc3c(c2OC)OCO3)cc1 ZINC000034744946 523886276 /nfs/dbraw/zinc/88/62/76/523886276.db2.gz QRTAZMDQQWRDDR-YFHOEESVSA-N 0 0 425.481 3.278 50 30 IGEARN CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCC#N)N(CC(=O)OC)C2=S)cc1 ZINC000038196297 523962312 /nfs/dbraw/zinc/96/23/12/523962312.db2.gz KUQILGGERATOGO-RGEXLXHISA-N 0 0 435.505 3.299 50 30 IGEARN COCCNc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N ZINC000012421324 523967185 /nfs/dbraw/zinc/96/71/85/523967185.db2.gz DPHBSITVELOPHM-UHFFFAOYSA-N 0 0 426.498 3.092 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000004766570 523970659 /nfs/dbraw/zinc/97/06/59/523970659.db2.gz CGHZQIVZAPHRKH-QHLBDZCJSA-N 0 0 447.915 3.143 50 30 IGEARN COc1cccc([C@@H]2[C@@H]3C[N@H+](Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)c1 ZINC000022002401 524132786 /nfs/dbraw/zinc/13/27/86/524132786.db2.gz QNUKQZMVERXGNA-FYYLOGMGSA-N 0 0 440.503 3.182 50 30 IGEARN COc1cccc([C@H]2[C@H]3C[N@H+](Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)c1 ZINC000022002412 524187910 /nfs/dbraw/zinc/18/79/10/524187910.db2.gz QNUKQZMVERXGNA-GMAHTHKFSA-N 0 0 440.503 3.182 50 30 IGEARN COc1ccccc1CCN1C(=O)[C@](NC(C)=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000009187589 524410337 /nfs/dbraw/zinc/41/03/37/524410337.db2.gz JMGPQLXNBCSIBP-NRFANRHFSA-N 0 0 438.446 3.160 50 30 IGEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3ncccn3)CC2)cc1 ZINC000021046842 524486482 /nfs/dbraw/zinc/48/64/82/524486482.db2.gz URGTWIIWNPNEBH-UHFFFAOYSA-N 0 0 430.512 3.274 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCCc3cccs3)c2)c(=O)c1C#N ZINC000021354256 524513230 /nfs/dbraw/zinc/51/32/30/524513230.db2.gz BHMWDDUXXUWBOO-UHFFFAOYSA-N 0 0 434.521 3.010 50 30 IGEARN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C#N)c(Cl)c3)C2)cc1 ZINC000021589585 525029794 /nfs/dbraw/zinc/02/97/94/525029794.db2.gz YMDHCVKWVIDRSL-OAHLLOKOSA-N 0 0 433.917 3.260 50 30 IGEARN CS(=O)(=O)N(Cc1ccccc1)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000013479824 525155979 /nfs/dbraw/zinc/15/59/79/525155979.db2.gz MTHIUEDEPMWVES-LJQANCHMSA-N 0 0 436.533 3.259 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000009488019 525399668 /nfs/dbraw/zinc/39/96/68/525399668.db2.gz FLJYEPFQIVKZHB-PEBXRYMYSA-N 0 0 448.479 3.425 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000019216354 525789926 /nfs/dbraw/zinc/78/99/26/525789926.db2.gz KBDVQQXXOXEHDM-LJQANCHMSA-N 0 0 430.888 3.152 50 30 IGEARN C[C@@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000008747607 525915273 /nfs/dbraw/zinc/91/52/73/525915273.db2.gz NZIRBDMMFDBQGI-HXUWFJFHSA-N 0 0 449.555 3.424 50 30 IGEARN Cc1c2c(cc3c1OCN([C@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C\c1ccc(F)cc1)O2 ZINC000057176061 525932890 /nfs/dbraw/zinc/93/28/90/525932890.db2.gz AWWDXSOOSHHADS-WPJYADHBSA-N 0 0 429.469 3.089 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020023688 525985647 /nfs/dbraw/zinc/98/56/47/525985647.db2.gz NBHOYWCFFLGPCO-FQEVSTJZSA-N 0 0 426.538 3.357 50 30 IGEARN Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(S(=O)(=O)/N=C3\CCCN3C)cc1)C2 ZINC000040134721 526177258 /nfs/dbraw/zinc/17/72/58/526177258.db2.gz RYDWMAMJKQFFPE-YFJJEWJYSA-N 0 0 429.567 3.463 50 30 IGEARN O=C(CCN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NO ZINC000020665156 526475804 /nfs/dbraw/zinc/47/58/04/526475804.db2.gz VTKCLBKUNONSSE-UHFFFAOYSA-N 0 0 447.738 3.189 50 30 IGEARN N#Cc1cccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(C(F)(F)F)c3)c2=O)c1 ZINC000012740790 526717826 /nfs/dbraw/zinc/71/78/26/526717826.db2.gz IUCDEINZYKJUQL-UHFFFAOYSA-N 0 0 438.369 3.111 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101306138 527284988 /nfs/dbraw/zinc/28/49/88/527284988.db2.gz ACQXCZXEOMESSX-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN O=C(N1CCN(c2nccc(-c3ccco3)n2)CC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000022639956 527441594 /nfs/dbraw/zinc/44/15/94/527441594.db2.gz ZUTXCISANKRTKZ-UHFFFAOYSA-N 0 0 426.292 3.218 50 30 IGEARN O=c1cc(NN2C(=O)C[C@@H](c3ccc(O)cc3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376896 527482907 /nfs/dbraw/zinc/48/29/07/527482907.db2.gz MXQSLVFCQFEEFO-SFHVURJKSA-N 0 0 442.475 3.493 50 30 IGEARN O=C(N=C(NCc1ccncc1)Nc1ccc(F)cc1)c1ccc(CN2CCOCC2)cc1 ZINC000035481034 527660427 /nfs/dbraw/zinc/66/04/27/527660427.db2.gz UAYDHCKVNKDKLI-UHFFFAOYSA-N 0 0 447.514 3.451 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000012776142 527670845 /nfs/dbraw/zinc/67/08/45/527670845.db2.gz OZKMBEPJLQNUJQ-HXUWFJFHSA-N 0 0 441.915 3.036 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000090530615 527671733 /nfs/dbraw/zinc/67/17/33/527671733.db2.gz LFSZLDJSHWDDDA-JOCHJYFZSA-N 0 0 445.475 3.323 50 30 IGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000000703108 555543577 /nfs/dbraw/zinc/54/35/77/555543577.db2.gz CEEGVYLTFVNCTN-IFXJQAMLSA-N 0 0 427.478 3.277 50 30 IGEARN COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1I ZINC000001078214 555625203 /nfs/dbraw/zinc/62/52/03/555625203.db2.gz BIDXYAUXVVYIQY-UHFFFAOYSA-N 0 0 428.251 3.167 50 30 IGEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCCOC)c3nc4ccccc4nc32)cc1 ZINC000002253204 555762626 /nfs/dbraw/zinc/76/26/26/555762626.db2.gz YAKKEHOLICFIMV-JFLMPSFJSA-N 0 0 446.511 3.214 50 30 IGEARN C=CCn1c(=O)c2c(ncn2CC(=O)c2ccc(C)cc2)n(-c2ccc(F)cc2F)c1=O ZINC000034693239 555806227 /nfs/dbraw/zinc/80/62/27/555806227.db2.gz KPBWTMCYYSJBIR-UHFFFAOYSA-N 0 0 436.418 3.004 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000002905113 555861339 /nfs/dbraw/zinc/86/13/39/555861339.db2.gz HGJPJKRFCWCIET-NRFANRHFSA-N 0 0 429.513 3.497 50 30 IGEARN CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1 ZINC000004196923 555975556 /nfs/dbraw/zinc/97/55/56/555975556.db2.gz WPCKKULYOPALPD-OAQYLSRUSA-N 0 0 431.492 3.053 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000004766066 556010612 /nfs/dbraw/zinc/01/06/12/556010612.db2.gz NLMFYFODNRNTMW-OEPMTFCVSA-N 0 0 447.915 3.143 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)o1 ZINC000004766443 556010835 /nfs/dbraw/zinc/01/08/35/556010835.db2.gz WBRDQFGYAFJPKV-FPSMJMQUSA-N 0 0 445.512 3.169 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)o1 ZINC000004766446 556010928 /nfs/dbraw/zinc/01/09/28/556010928.db2.gz WBRDQFGYAFJPKV-LTBCBRHQSA-N 0 0 445.512 3.169 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12c1ccccc1NC2=O ZINC000006545776 556093819 /nfs/dbraw/zinc/09/38/19/556093819.db2.gz XQDHFJMJHJBIOX-MQNRADLISA-N 0 0 430.460 3.041 50 30 IGEARN CS(=O)(=O)N(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1 ZINC000002716148 556130400 /nfs/dbraw/zinc/13/04/00/556130400.db2.gz PMCVOFDJVDGBNH-SFHVURJKSA-N 0 0 440.496 3.402 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000008738412 556205095 /nfs/dbraw/zinc/20/50/95/556205095.db2.gz QQYZQMKUFKRPQC-OAQYLSRUSA-N 0 0 441.480 3.333 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000008845221 556226851 /nfs/dbraw/zinc/22/68/51/556226851.db2.gz RREFKIQCJICIJS-OAQYLSRUSA-N 0 0 429.432 3.026 50 30 IGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)s1 ZINC000008859465 556228080 /nfs/dbraw/zinc/22/80/80/556228080.db2.gz QVSHJOAHLGNTIZ-IBGZPJMESA-N 0 0 441.553 3.061 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009086172 556245529 /nfs/dbraw/zinc/24/55/29/556245529.db2.gz UBJMAQLVUVKWBT-NRFANRHFSA-N 0 0 441.480 3.327 50 30 IGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009244134 556267017 /nfs/dbraw/zinc/26/70/17/556267017.db2.gz RIYZHVVDJSWNCO-HXUWFJFHSA-N 0 0 445.899 3.326 50 30 IGEARN CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)N=Nc1ccc(OC)cc1OC ZINC000009307244 556277200 /nfs/dbraw/zinc/27/72/00/556277200.db2.gz OHGDWVSYKNQIDT-PLRJNAJWSA-N 0 0 439.468 3.111 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009373795 556286464 /nfs/dbraw/zinc/28/64/64/556286464.db2.gz HTZUXKOQRSLTSX-LJQANCHMSA-N 0 0 426.425 3.137 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009380038 556287081 /nfs/dbraw/zinc/28/70/81/556287081.db2.gz XPJZTFHVEJZWEV-LJQANCHMSA-N 0 0 426.425 3.137 50 30 IGEARN CNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000009846388 556313224 /nfs/dbraw/zinc/31/32/24/556313224.db2.gz PYVSJBYNEVRLJT-NWIBBQCFSA-N 0 0 445.516 3.153 50 30 IGEARN Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)S1 ZINC000013914175 556331954 /nfs/dbraw/zinc/33/19/54/556331954.db2.gz JMVQLKHAIMJOEF-UYRXBGFRSA-N 0 0 438.534 3.325 50 30 IGEARN COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1 ZINC000032579350 556404745 /nfs/dbraw/zinc/40/47/45/556404745.db2.gz YLZAFMNZXIOSCD-OAHLLOKOSA-N 0 0 449.536 3.090 50 30 IGEARN N#C[C@@H](c1ccccc1)[C@@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000072305317 556553680 /nfs/dbraw/zinc/55/36/80/556553680.db2.gz ITQDBEGMFYSHLZ-OALUTQOASA-N 0 0 433.480 3.393 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F ZINC000033936481 556570202 /nfs/dbraw/zinc/57/02/02/556570202.db2.gz WLEWLUMILDYFEY-YHBQJITHSA-N 0 0 445.487 3.018 50 30 IGEARN COc1cccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2c(C)nn(C)c2C)c1 ZINC000032972495 556590662 /nfs/dbraw/zinc/59/06/62/556590662.db2.gz VKKNRPAGVVUHLS-UHFFFAOYSA-N 0 0 448.527 3.402 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1 ZINC000017095390 556658789 /nfs/dbraw/zinc/65/87/89/556658789.db2.gz IMORRHUVPGWUQI-GMVOTWDCSA-N 0 0 427.497 3.260 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1 ZINC000017095403 556658839 /nfs/dbraw/zinc/65/88/39/556658839.db2.gz NOVYKYZGGOZTSQ-MJWYBRSISA-N 0 0 427.497 3.260 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000011859824 556664447 /nfs/dbraw/zinc/66/44/47/556664447.db2.gz VJPJYPMQIVRBAQ-ITZAQCPESA-N 0 0 437.568 3.094 50 30 IGEARN COc1ccc(-c2cc(C(=O)Nc3cccc(C#N)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011996898 556678882 /nfs/dbraw/zinc/67/88/82/556678882.db2.gz ZTXKXYVTCCXUSI-GOSISDBHSA-N 0 0 436.493 3.042 50 30 IGEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CCC[C@H](c3nnc[nH]3)C2)c1C#N ZINC000072313887 556694751 /nfs/dbraw/zinc/69/47/51/556694751.db2.gz JXMTXYJXPGJEGB-SFHVURJKSA-N 0 0 435.507 3.100 50 30 IGEARN N#Cc1c(Cl)nc(NCCCN2CCOCC2)c2c1CCN(Cc1ccccc1)C2 ZINC000013739074 556723328 /nfs/dbraw/zinc/72/33/28/556723328.db2.gz MTOUYUBGVOYABM-UHFFFAOYSA-N 0 0 425.964 3.299 50 30 IGEARN Cc1ccccc1CNC(=O)c1ccccc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O ZINC000033048843 556745525 /nfs/dbraw/zinc/74/55/25/556745525.db2.gz RALJFVRDCUGNHE-UHFFFAOYSA-N 0 0 428.492 3.214 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)NCCc3ccccc3)C(=O)N2C)cc1 ZINC000020168741 556994316 /nfs/dbraw/zinc/99/43/16/556994316.db2.gz YLDLXXKBLJVPEF-APPAOHSRSA-N 0 0 439.537 3.174 50 30 IGEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCN2CCOCC2)cc1Cl ZINC000046134497 557041238 /nfs/dbraw/zinc/04/12/38/557041238.db2.gz DLHSIRAIIFHBCK-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000046134518 557041332 /nfs/dbraw/zinc/04/13/32/557041332.db2.gz XPACZKSYFKUBJH-UHFFFAOYSA-N 0 0 444.963 3.441 50 30 IGEARN COc1ccc(OC)c(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000004748565 557076227 /nfs/dbraw/zinc/07/62/27/557076227.db2.gz AHWJSFTXMDXPQJ-XQNSMLJCSA-N 0 0 425.537 3.315 50 30 IGEARN N#Cc1ccc(CN2CCN(C(=O)c3ccc(I)cc3)CC2)cc1 ZINC000017843277 557125988 /nfs/dbraw/zinc/12/59/88/557125988.db2.gz RMBQBHAQMLAEPY-UHFFFAOYSA-N 0 0 431.277 3.121 50 30 IGEARN CN(C)/C=N/S(=O)(=O)c1ccccc1-c1nnc(-c2ccc(Br)cc2)o1 ZINC000009878789 557152410 /nfs/dbraw/zinc/15/24/10/557152410.db2.gz ODAGUUOPEYJNLN-YBFXNURJSA-N 0 0 435.303 3.445 50 30 IGEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000009261106 557184296 /nfs/dbraw/zinc/18/42/96/557184296.db2.gz AGBTVWQCCAWKPI-GOSISDBHSA-N 0 0 449.580 3.406 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccnc3)C2)cc(OC)c1OC ZINC000018198212 557250148 /nfs/dbraw/zinc/25/01/48/557250148.db2.gz ZMOCWUBOVWDSRZ-QKKBWIMNSA-N 0 0 433.468 3.115 50 30 IGEARN Cc1nn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c(=O)c(C#N)c1C ZINC000014249066 557330214 /nfs/dbraw/zinc/33/02/14/557330214.db2.gz PHBQRSJLETWUMB-LJQANCHMSA-N 0 0 435.871 3.356 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102537765 557346097 /nfs/dbraw/zinc/34/60/97/557346097.db2.gz FRCMVUZWKNADHU-YDJIHCHBSA-N 0 0 440.452 3.370 50 30 IGEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1 ZINC000102633112 557360703 /nfs/dbraw/zinc/36/07/03/557360703.db2.gz WHSHXQSLEMNRNM-IBGZPJMESA-N 0 0 426.492 3.102 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000102664682 557362224 /nfs/dbraw/zinc/36/22/24/557362224.db2.gz DVKWCCFZAXRHPU-YMYHBSLRSA-N 0 0 432.542 3.450 50 30 IGEARN COc1ccccc1N1/C(=N\C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000102712714 557374021 /nfs/dbraw/zinc/37/40/21/557374021.db2.gz CJZXTCPYFKOKRP-NSARFRHESA-N 0 0 444.578 3.320 50 30 IGEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C(=O)OC)cc3)S2)c1 ZINC000100248579 557390404 /nfs/dbraw/zinc/39/04/04/557390404.db2.gz WQZLOAKXWDFVOE-RWUVGJFLSA-N 0 0 441.509 3.462 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1Cl ZINC000102872968 557395825 /nfs/dbraw/zinc/39/58/25/557395825.db2.gz NOEBEBIINRGRPE-LFVOPCPISA-N 0 0 429.904 3.117 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000102868666 557404794 /nfs/dbraw/zinc/40/47/94/557404794.db2.gz DDVVNMNKAJPVIL-HOGKFDNTSA-N 0 0 444.443 3.180 50 30 IGEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 ZINC000004962903 557417562 /nfs/dbraw/zinc/41/75/62/557417562.db2.gz CKIGQNUZJRVHRG-BRJLIKDPSA-N 0 0 430.468 3.133 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000104175857 557452155 /nfs/dbraw/zinc/45/21/55/557452155.db2.gz OWBISYYDKDZOHG-NHFXJNLRSA-N 0 0 437.452 3.005 50 30 IGEARN N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)c(C#N)c1-c1ccccc1 ZINC000106399468 557528779 /nfs/dbraw/zinc/52/87/79/557528779.db2.gz VCCZGEJFPUCZAZ-GOSISDBHSA-N 0 0 425.473 3.498 50 30 IGEARN CS(=O)(=O)N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1nncn1/N=C/c1ccco1 ZINC000002214559 562926386 /nfs/dbraw/zinc/92/63/86/562926386.db2.gz OTYHPEOCRWDJCG-RCTBGBINSA-N 0 0 439.522 3.344 50 30 IGEARN C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(CC)cc2c1=O ZINC000003354887 562934680 /nfs/dbraw/zinc/93/46/80/562934680.db2.gz NZYZKQQVSMMPMY-UHFFFAOYSA-N 0 0 434.568 3.098 50 30 IGEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2)c1=O ZINC000008690963 562963299 /nfs/dbraw/zinc/96/32/99/562963299.db2.gz MODFACLMJKZWHT-UHFFFAOYSA-N 0 0 425.488 3.328 50 30 IGEARN N#Cc1ccsc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000025394230 568656184 /nfs/dbraw/zinc/65/61/84/568656184.db2.gz GNVRBVCRVSIQGE-UHFFFAOYSA-N 0 0 447.472 3.331 50 30 IGEARN Cc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2)cc1 ZINC000025530085 568662842 /nfs/dbraw/zinc/66/28/42/568662842.db2.gz WIPGOZYOEDMDDC-XMMPIXPASA-N 0 0 433.533 3.393 50 30 IGEARN COc1cc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc(OC)c1OC ZINC000002100854 568742805 /nfs/dbraw/zinc/74/28/05/568742805.db2.gz FNAMTMUGFVQIFE-ZDLGFXPLSA-N 0 0 441.436 3.160 50 30 IGEARN N#Cc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCCCCC3)c1)OCO2 ZINC000001421103 568792958 /nfs/dbraw/zinc/79/29/58/568792958.db2.gz XDMCXOGTDKGKRD-UHFFFAOYSA-N 0 0 427.482 3.104 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1 ZINC000014943814 568800591 /nfs/dbraw/zinc/80/05/91/568800591.db2.gz SSKVTBHYWJLZNR-RHGYRFJNSA-N 0 0 449.503 3.497 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000014944853 568800937 /nfs/dbraw/zinc/80/09/37/568800937.db2.gz DFYBWVUGWKTAML-SIFCLUCFSA-N 0 0 440.477 3.450 50 30 IGEARN C=CCOc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000015016388 568828028 /nfs/dbraw/zinc/82/80/28/568828028.db2.gz BZBMZBDSBLLMIB-HNNXBMFYSA-N 0 0 425.279 3.214 50 30 IGEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccc(C(C)=O)cc2)CC1 ZINC000015786584 568836294 /nfs/dbraw/zinc/83/62/94/568836294.db2.gz OTTWHEOAFJVGPU-UHFFFAOYSA-N 0 0 438.528 3.023 50 30 IGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(C)c(Cl)c2)NC[C@H]2CCCO2)cc1 ZINC000015828122 568841322 /nfs/dbraw/zinc/84/13/22/568841322.db2.gz FWBSWHJXKNXQSR-HXUWFJFHSA-N 0 0 442.947 3.471 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102888391 568890401 /nfs/dbraw/zinc/89/04/01/568890401.db2.gz FHXDCBKFYXBFMI-JBCNATCCSA-N 0 0 432.432 3.376 50 30 IGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 ZINC000012986999 568894972 /nfs/dbraw/zinc/89/49/72/568894972.db2.gz NCUOJXAFZGRBSR-OAHLLOKOSA-N 0 0 439.537 3.377 50 30 IGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000102787634 568900886 /nfs/dbraw/zinc/90/08/86/568900886.db2.gz OZVSGDAXJSDFQY-LCGWUYHLSA-N 0 0 428.470 3.060 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000247754177 568918608 /nfs/dbraw/zinc/91/86/08/568918608.db2.gz VKWRUYWKUGSXHS-KWNHSTDBSA-N 0 0 438.462 3.467 50 30 IGEARN CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035894757 568931210 /nfs/dbraw/zinc/93/12/10/568931210.db2.gz SEWOZFPQDDRTQX-ZJSXRUAMSA-N 0 0 447.539 3.496 50 30 IGEARN CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(OC)c(OC)c3OC)[C@@]21C#N ZINC000169303083 568931575 /nfs/dbraw/zinc/93/15/75/568931575.db2.gz JQPWBOSVYPFINP-WDSOQIARSA-N 0 0 432.571 3.360 50 30 IGEARN C[C@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@H](C)O1 ZINC000027022984 568938926 /nfs/dbraw/zinc/93/89/26/568938926.db2.gz VCIOUIBIKXBBGT-SWQXEMSJSA-N 0 0 430.511 3.154 50 30 IGEARN COc1ccc2c(c1)NC1(CCN(S(=O)(=O)c3cccc(C#N)c3)CC1)c1cccn1-2 ZINC000064848073 568971367 /nfs/dbraw/zinc/97/13/67/568971367.db2.gz FWOJSMHRWRRICB-UHFFFAOYSA-N 0 0 434.521 3.463 50 30 IGEARN N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccccc3)s2)c1 ZINC000064940954 568989388 /nfs/dbraw/zinc/98/93/88/568989388.db2.gz AVAXYMKJYPDFJM-QGZVFWFLSA-N 0 0 439.522 3.188 50 30 IGEARN CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681823 568992542 /nfs/dbraw/zinc/99/25/42/568992542.db2.gz SEWOZFPQDDRTQX-URXFXBBRSA-N 0 0 447.539 3.496 50 30 IGEARN N#Cc1ccc(C(=O)N2CCC(n3cc(-c4nc(-c5ccccc5)no4)nn3)CC2)cc1 ZINC000169777570 569102991 /nfs/dbraw/zinc/10/29/91/569102991.db2.gz YMIZKVOLZATBJE-UHFFFAOYSA-N 0 0 425.452 3.344 50 30 IGEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2C(C)C ZINC000524730952 569126290 /nfs/dbraw/zinc/12/62/90/569126290.db2.gz DKHIUXSBESTWME-AUWXTCHYSA-N 0 0 433.888 3.326 50 30 IGEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(Br)cn2)c(C#N)c1C1CC1 ZINC000013577372 569155995 /nfs/dbraw/zinc/15/59/95/569155995.db2.gz KVTLAPKGYPNQAH-UHFFFAOYSA-N 0 0 429.303 3.173 50 30 IGEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc(Br)n2)c(C#N)c1C1CC1 ZINC000013577378 569156057 /nfs/dbraw/zinc/15/60/57/569156057.db2.gz YXUURUOYCKDUQU-UHFFFAOYSA-N 0 0 429.303 3.173 50 30 IGEARN N#Cc1ccc(Oc2cccc(C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000089780728 569162918 /nfs/dbraw/zinc/16/29/18/569162918.db2.gz KCFNUDYTRSCOML-VXKWHMMOSA-N 0 0 433.420 3.083 50 30 IGEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)NC[C@@]1(O)CCc2ccccc21 ZINC000089990931 569170245 /nfs/dbraw/zinc/17/02/45/569170245.db2.gz IGGIKCWUBBVYCC-NRFANRHFSA-N 0 0 445.313 3.048 50 30 IGEARN COCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)SC1=Nc1ccccc1 ZINC000252467582 569184772 /nfs/dbraw/zinc/18/47/72/569184772.db2.gz SZNNUVKHSBWBDW-KRWDZBQOSA-N 0 0 428.470 3.202 50 30 IGEARN COC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002204279 569192943 /nfs/dbraw/zinc/19/29/43/569192943.db2.gz JKTOJTBFEPICCX-PTGBLXJZSA-N 0 0 427.486 3.190 50 30 IGEARN CC(CCc1ccc2c(c1)OCO2)=NNC(=N)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000252601921 569193899 /nfs/dbraw/zinc/19/38/99/569193899.db2.gz FEBWTLJZAZQSSD-IBGZPJMESA-N 0 0 438.509 3.313 50 30 IGEARN COc1ccccc1-n1c2ncn(Cc3ccc(C#N)cc3)c2c(=O)n(CCC(C)C)c1=O ZINC000037557588 569200719 /nfs/dbraw/zinc/20/07/19/569200719.db2.gz XWYQDQLYTFOKMP-UHFFFAOYSA-N 0 0 443.507 3.324 50 30 IGEARN C=CCOC(=O)CSc1nc2oc3c(c2c(=O)n1-c1ccc2c(c1)OCCO2)CCC3 ZINC000019898249 569257162 /nfs/dbraw/zinc/25/71/62/569257162.db2.gz MOMLNVFKHBQYME-UHFFFAOYSA-N 0 0 440.477 3.060 50 30 IGEARN N#Cc1cccc(Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1 ZINC000008745937 569290300 /nfs/dbraw/zinc/29/03/00/569290300.db2.gz LTOQJBVFGHGXBB-UHFFFAOYSA-N 0 0 425.492 3.443 50 30 IGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccc(F)cc3)n1CC(C)C)c2=O ZINC000008856668 569291216 /nfs/dbraw/zinc/29/12/16/569291216.db2.gz AJWLBTFBKYWFSA-SGWCAAJKSA-N 0 0 429.455 3.366 50 30 IGEARN Cc1nn(-c2ccccc2)c(CSc2nnc(N3CCOCC3)n2CC(C)C)c1C#N ZINC000027845523 569302632 /nfs/dbraw/zinc/30/26/32/569302632.db2.gz HGILPGWWPXONRW-UHFFFAOYSA-N 0 0 437.573 3.429 50 30 IGEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020082378 569333765 /nfs/dbraw/zinc/33/37/65/569333765.db2.gz LJBFBFPXPFCDLI-HSZRJFAPSA-N 0 0 434.536 3.468 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309602 569359775 /nfs/dbraw/zinc/35/97/75/569359775.db2.gz FAUXACYGAAKWGC-LJQANCHMSA-N 0 0 430.888 3.194 50 30 IGEARN CC(C)n1cnnc1[C@@H]1CCCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)C1 ZINC000095461609 569369919 /nfs/dbraw/zinc/36/99/19/569369919.db2.gz PUHVENRGHFWIGJ-CQSZACIVSA-N 0 0 438.351 3.061 50 30 IGEARN C=CCn1c(CN(C(=S)NC2CC2)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000096211117 569386604 /nfs/dbraw/zinc/38/66/04/569386604.db2.gz ZAXZPONGOOOORC-UHFFFAOYSA-N 0 0 432.615 3.290 50 30 IGEARN COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1[N+](=O)[O-] ZINC000002664338 569416329 /nfs/dbraw/zinc/41/63/29/569416329.db2.gz MSKAUOCACXXGSR-NSHDSACASA-N 0 0 429.454 3.457 50 30 IGEARN N#Cc1cccc(NC(=O)Cn2c3ccsc3c(=O)n(CCc3cccs3)c2=O)c1 ZINC000057494068 569437688 /nfs/dbraw/zinc/43/76/88/569437688.db2.gz QTTMXRNHJADNKU-UHFFFAOYSA-N 0 0 436.518 3.039 50 30 IGEARN N#Cc1cccc(NC(=O)Cn2c3ccsc3c(=O)n(-c3cc(F)cc(F)c3)c2=O)c1 ZINC000057494218 569437690 /nfs/dbraw/zinc/43/76/90/569437690.db2.gz XHAFGDWFHLCGKS-UHFFFAOYSA-N 0 0 438.415 3.002 50 30 IGEARN CCCCn1c2ccccc2nc(CCC(=O)OCC(=O)Nc2ccccc2C#N)c1=O ZINC000003296898 569444821 /nfs/dbraw/zinc/44/48/21/569444821.db2.gz VVRLFFLVUNZXBO-UHFFFAOYSA-N 0 0 432.480 3.183 50 30 IGEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccoc1C ZINC000003350534 569447372 /nfs/dbraw/zinc/44/73/72/569447372.db2.gz YHDMEUDVQYLBCP-UHFFFAOYSA-N 0 0 443.554 3.412 50 30 IGEARN CN(C)S(=O)(=O)c1ccc(C(=O)O/C(=C/C(=O)c2cccs2)C(F)(F)F)cc1 ZINC000003360009 569447836 /nfs/dbraw/zinc/44/78/36/569447836.db2.gz GMMLHCPLRMQDFM-XNTDXEJSSA-N 0 0 433.429 3.484 50 30 IGEARN C=CCN(CC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000003423093 569450497 /nfs/dbraw/zinc/45/04/97/569450497.db2.gz NFLYBSOLNSSPIZ-UHFFFAOYSA-N 0 0 426.441 3.112 50 30 IGEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)c1ccccc1 ZINC000003534967 569453506 /nfs/dbraw/zinc/45/35/06/569453506.db2.gz QULZPBAUKNKKRT-UHFFFAOYSA-N 0 0 444.467 3.299 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)cc2C1=O ZINC000003568611 569454153 /nfs/dbraw/zinc/45/41/53/569454153.db2.gz YXZNGYMWDHSVSP-UHFFFAOYSA-N 0 0 447.447 3.212 50 30 IGEARN C[C@@H](c1nc2ccccc2n1C(F)F)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000031296258 569455650 /nfs/dbraw/zinc/45/56/50/569455650.db2.gz DXRZNPPLXKRNOW-HNNXBMFYSA-N 0 0 445.495 3.371 50 30 IGEARN CCOC(=O)[C@H]1CSCCN1CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 ZINC000031580677 569456793 /nfs/dbraw/zinc/45/67/93/569456793.db2.gz RDPIDUGBSBLELX-LJQANCHMSA-N 0 0 444.532 3.024 50 30 IGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cncn1-c1ccccc1 ZINC000031779103 569457342 /nfs/dbraw/zinc/45/73/42/569457342.db2.gz SJQBPYFFTCHWKU-UHFFFAOYSA-N 0 0 429.459 3.014 50 30 IGEARN COc1cccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C(C)C)c1 ZINC000031936779 569458442 /nfs/dbraw/zinc/45/84/42/569458442.db2.gz OYPLSGSWCKIXTA-SZXQPVLSSA-N 0 0 427.464 3.160 50 30 IGEARN CC(C)CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O ZINC000008735068 569472575 /nfs/dbraw/zinc/47/25/75/569472575.db2.gz JWBBNTGVFNWFDP-OAHLLOKOSA-N 0 0 433.464 3.384 50 30 IGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000008817408 569476842 /nfs/dbraw/zinc/47/68/42/569476842.db2.gz ATIMNFIFILKGQM-GHNGSUTGSA-N 0 0 429.314 3.432 50 30 IGEARN Cc1ccccc1CN=Nc1nc(Nc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1 ZINC000008872921 569480992 /nfs/dbraw/zinc/48/09/92/569480992.db2.gz GPGBCIGGKMNRIT-HYARGMPZSA-N 0 0 434.460 3.114 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC)C1=O ZINC000008915655 569485579 /nfs/dbraw/zinc/48/55/79/569485579.db2.gz HLKYVFQLPSTIJZ-AREMUKBSSA-N 0 0 444.487 3.370 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cc2csc(-c3ccccn3)n2)CC1 ZINC000040080508 569486629 /nfs/dbraw/zinc/48/66/29/569486629.db2.gz QHKQWEAKZJLFRR-UHFFFAOYSA-N 0 0 446.492 3.216 50 30 IGEARN COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCC3)n2C[C@@H]2CCCO2)cc1 ZINC000008923920 569487128 /nfs/dbraw/zinc/48/71/28/569487128.db2.gz WIWLFAWFXCDISE-SFHVURJKSA-N 0 0 441.557 3.177 50 30 IGEARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c(C)n1-c1ccccn1 ZINC000040116386 569489222 /nfs/dbraw/zinc/48/92/22/569489222.db2.gz ZILYMLHIRFGRDX-XMMPIXPASA-N 0 0 427.464 3.011 50 30 IGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c1 ZINC000008951528 569489912 /nfs/dbraw/zinc/48/99/12/569489912.db2.gz RVTQGYCRYRAIIR-OAQYLSRUSA-N 0 0 432.480 3.345 50 30 IGEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000008974664 569492951 /nfs/dbraw/zinc/49/29/51/569492951.db2.gz MGTNOYDBZMEPFS-MDXMNTSKSA-N 0 0 436.477 3.233 50 30 IGEARN N#Cc1ccccc1Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O ZINC000009129900 569505902 /nfs/dbraw/zinc/50/59/02/569505902.db2.gz STAWCVWUEPOZLY-UHFFFAOYSA-N 0 0 447.498 3.376 50 30 IGEARN CCOC(=O)c1cnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc1N ZINC000009153490 569508090 /nfs/dbraw/zinc/50/80/90/569508090.db2.gz XOHCDRGFGYEICM-UHFFFAOYSA-N 0 0 431.543 3.168 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009173850 569509657 /nfs/dbraw/zinc/50/96/57/569509657.db2.gz ILKFJEGBHXZILG-ZHHPLPSFSA-N 0 0 434.536 3.447 50 30 IGEARN C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@H]2CCC)C1=O ZINC000009240861 569514647 /nfs/dbraw/zinc/51/46/47/569514647.db2.gz IXRXHULXHKRONE-PGRDOPGGSA-N 0 0 428.489 3.177 50 30 IGEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnnn2C2CCCCC2)c1C#N ZINC000009257489 569516799 /nfs/dbraw/zinc/51/67/99/569516799.db2.gz TUVUZXXHOKGXHL-QGZVFWFLSA-N 0 0 443.577 3.378 50 30 IGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309655 569521636 /nfs/dbraw/zinc/52/16/36/569521636.db2.gz ISENVSQBVQMUBI-ZGNYSXHWSA-N 0 0 426.869 3.370 50 30 IGEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000009362768 569525904 /nfs/dbraw/zinc/52/59/04/569525904.db2.gz WJGQJIXDKNJNQZ-GOSISDBHSA-N 0 0 443.297 3.164 50 30 IGEARN Cc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000070040209 569529398 /nfs/dbraw/zinc/52/93/98/569529398.db2.gz VINXBTJYMIUWIZ-UHFFFAOYSA-N 0 0 441.539 3.468 50 30 IGEARN O=C(Cc1c(F)cccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000009448646 569536142 /nfs/dbraw/zinc/53/61/42/569536142.db2.gz WWJYTXDCEZCXHI-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000009488262 569539931 /nfs/dbraw/zinc/53/99/31/569539931.db2.gz KHORGSUJGCWIGA-NCUQJHPUSA-N 0 0 438.590 3.436 50 30 IGEARN CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000009599548 569551257 /nfs/dbraw/zinc/55/12/57/569551257.db2.gz QRJUOCNYRGLMIX-HNNXBMFYSA-N 0 0 445.566 3.160 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1 ZINC000009789403 569568115 /nfs/dbraw/zinc/56/81/15/569568115.db2.gz ARFPFUKGQOZLBV-UHFFFAOYSA-N 0 0 429.567 3.035 50 30 IGEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)c1C#N ZINC000009866684 569572198 /nfs/dbraw/zinc/57/21/98/569572198.db2.gz DBDCLYWENIRXIG-QGZVFWFLSA-N 0 0 443.577 3.378 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009717009 132238995 /nfs/dbraw/zinc/23/89/95/132238995.db2.gz XMVGZFAVHWLYLV-UHFFFAOYSA-N 0 0 432.446 3.164 50 30 IGEARN C#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1 ZINC000036393549 518289421 /nfs/dbraw/zinc/28/94/21/518289421.db2.gz HMBIQQYOYIOAIV-UHFFFAOYSA-N 0 0 445.880 3.023 50 30 IGEARN c1ccc2c(c1)cccc2Nc1nc(N=NCc2ccncc2)nc(N2CCOCC2)n1 ZINC000008701706 518375550 /nfs/dbraw/zinc/37/55/50/518375550.db2.gz VFKXVMJBMIQJDP-PCLIKHOPSA-N 0 0 426.484 3.446 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001004084 518773497 /nfs/dbraw/zinc/77/34/97/518773497.db2.gz NRJQRSGPRZBSCN-UHFFFAOYSA-N 0 0 446.525 3.327 50 30 IGEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCCO)c1 ZINC000021838613 518815377 /nfs/dbraw/zinc/81/53/77/518815377.db2.gz YKVVTKDZFFXRQK-UHFFFAOYSA-N 0 0 429.416 3.236 50 30 IGEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000034872510 518821307 /nfs/dbraw/zinc/82/13/07/518821307.db2.gz IXYISXSKKSZEJK-QZTJIDSGSA-N 0 0 444.553 3.326 50 30 IGEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 ZINC000001132342 518849256 /nfs/dbraw/zinc/84/92/56/518849256.db2.gz AQZUYGDKNCZLJJ-IBGZPJMESA-N 0 0 431.242 3.351 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036212698 518927374 /nfs/dbraw/zinc/92/73/74/518927374.db2.gz ZXOJDIUZGKGYOP-OAQYLSRUSA-N 0 0 439.943 3.293 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036212117 518927652 /nfs/dbraw/zinc/92/76/52/518927652.db2.gz WLVFZUDSIKVVDV-JOCHJYFZSA-N 0 0 437.515 3.087 50 30 IGEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 ZINC000021915862 518957307 /nfs/dbraw/zinc/95/73/07/518957307.db2.gz KLVFLKWFUDIZOK-UHFFFAOYSA-N 0 0 425.510 3.312 50 30 IGEARN CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013058306 519045640 /nfs/dbraw/zinc/04/56/40/519045640.db2.gz ZFKHDEAVCDRGCJ-UHFFFAOYSA-N 0 0 435.571 3.256 50 30 IGEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)c1 ZINC000020307953 519062522 /nfs/dbraw/zinc/06/25/22/519062522.db2.gz BORUXUNCXGUDMT-QHCPKHFHSA-N 0 0 446.503 3.235 50 30 IGEARN C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCOC[C@@H]3CC)nc2c1=O ZINC000072454727 519151119 /nfs/dbraw/zinc/15/11/19/519151119.db2.gz HPHZHQAKDWKFJT-KRWDZBQOSA-N 0 0 426.904 3.253 50 30 IGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1=O ZINC000064999005 519160803 /nfs/dbraw/zinc/16/08/03/519160803.db2.gz MBKJJWVWWNJGRE-UHFFFAOYSA-N 0 0 428.370 3.466 50 30 IGEARN C=CCn1c(C)nnc1SCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCC ZINC000021273831 519173799 /nfs/dbraw/zinc/17/37/99/519173799.db2.gz UMTVWLZTTHVDBD-UHFFFAOYSA-N 0 0 434.591 3.075 50 30 IGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CCc2ccc3c(c2)OCO3)nc1C ZINC000024970099 519197268 /nfs/dbraw/zinc/19/72/68/519197268.db2.gz KCNLYAVMXQRLAC-UHFFFAOYSA-N 0 0 429.527 3.485 50 30 IGEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000038535168 519203200 /nfs/dbraw/zinc/20/32/00/519203200.db2.gz HRMZLCCYUBSAEM-OAHLLOKOSA-N 0 0 437.525 3.230 50 30 IGEARN C=CCn1c(SCC(=O)NCC(=O)Nc2c(C)cccc2C)nc2ccsc2c1=O ZINC000012637892 519205942 /nfs/dbraw/zinc/20/59/42/519205942.db2.gz CPNSLWZILYYXHM-UHFFFAOYSA-N 0 0 442.566 3.108 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(C)cc2c1=O ZINC000013566213 519221345 /nfs/dbraw/zinc/22/13/45/519221345.db2.gz FXQPUOPSKKRYCQ-UHFFFAOYSA-N 0 0 429.523 3.454 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000072191604 519226094 /nfs/dbraw/zinc/22/60/94/519226094.db2.gz PPZIZNINDFLBLV-AWEZNQCLSA-N 0 0 440.504 3.220 50 30 IGEARN C=CCn1c(SCC(=O)c2ccc(O)cc2O)nnc1[C@@H]1COc2ccccc2O1 ZINC000021163880 519231295 /nfs/dbraw/zinc/23/12/95/519231295.db2.gz DKOSARJYUGPMHV-IBGZPJMESA-N 0 0 425.466 3.363 50 30 IGEARN C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccccc1OC ZINC000013149661 519233008 /nfs/dbraw/zinc/23/30/08/519233008.db2.gz GCPNXGBOGDJNKW-UHFFFAOYSA-N 0 0 436.493 3.446 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(OC)cc2)c1C ZINC000064813540 519270120 /nfs/dbraw/zinc/27/01/20/519270120.db2.gz WIQVOPXMGKTIJH-UHFFFAOYSA-N 0 0 429.480 3.242 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3cccc(CC)c3)CC2)c1=O ZINC000064579395 519272610 /nfs/dbraw/zinc/27/26/10/519272610.db2.gz XGDROZOJUIKHCS-UHFFFAOYSA-N 0 0 432.528 3.330 50 30 IGEARN C=CCn1cnnc1SCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 ZINC000014247590 519283887 /nfs/dbraw/zinc/28/38/87/519283887.db2.gz JWVJDPCORAGMHN-UHFFFAOYSA-N 0 0 430.921 3.451 50 30 IGEARN CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)nnc1N1CCOCC1 ZINC000021621586 519489191 /nfs/dbraw/zinc/48/91/91/519489191.db2.gz UYORZWUKLJPRMK-CQSZACIVSA-N 0 0 448.980 3.415 50 30 IGEARN CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2N)cc1 ZINC000022017525 519838383 /nfs/dbraw/zinc/83/83/83/519838383.db2.gz LPVVMPVJYWJNRE-VFNWGFHPSA-N 0 0 430.578 3.229 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000019643354 519973540 /nfs/dbraw/zinc/97/35/40/519973540.db2.gz MZRGAHUCAGXMQE-CYFNAFFESA-N 0 0 445.487 3.018 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000033936472 519974858 /nfs/dbraw/zinc/97/48/58/519974858.db2.gz FYFMUFLWXPWPAH-CFSSXQINSA-N 0 0 445.487 3.018 50 30 IGEARN CCCCCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100167879 520049782 /nfs/dbraw/zinc/04/97/82/520049782.db2.gz LILXQSRPKDSWNN-HMAPJEAMSA-N 0 0 441.492 3.138 50 30 IGEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O ZINC000009296117 520532406 /nfs/dbraw/zinc/53/24/06/520532406.db2.gz XGQKJOBZUXXIMC-LGMDPLHJSA-N 0 0 437.473 3.335 50 30 IGEARN CCOc1cc(Br)c(Cn2cc(C(=O)OC)cc(C#N)c2=O)cc1OCC ZINC000012918464 520649054 /nfs/dbraw/zinc/64/90/54/520649054.db2.gz XVDYZXGJJCQJIE-UHFFFAOYSA-N 0 0 435.274 3.115 50 30 IGEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2[C@H](C)COC)c1 ZINC000036209511 520816757 /nfs/dbraw/zinc/81/67/57/520816757.db2.gz XPCPMGICFHOQQL-OAHLLOKOSA-N 0 0 437.591 3.189 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 ZINC000012412971 521089531 /nfs/dbraw/zinc/08/95/31/521089531.db2.gz KKLDRTRWKIQHIN-QTCYRWPVSA-N 0 0 441.505 3.256 50 30 IGEARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 ZINC000082059016 521369459 /nfs/dbraw/zinc/36/94/59/521369459.db2.gz WKMOITBATSCTEV-CQSZACIVSA-N 0 0 431.489 3.169 50 30 IGEARN CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCC4(CC3)OCCO4)c21 ZINC000082059167 521397747 /nfs/dbraw/zinc/39/77/47/521397747.db2.gz ZDSIZVDVCOPSMS-UHFFFAOYSA-N 0 0 445.516 3.099 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000013943460 521508726 /nfs/dbraw/zinc/50/87/26/521508726.db2.gz POXDQLKYMPONKU-LWVPEANGSA-N 0 0 441.509 3.462 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1Cl ZINC000013138289 522053835 /nfs/dbraw/zinc/05/38/35/522053835.db2.gz KHNCWBACSXRLJU-MRXNPFEDSA-N 0 0 429.904 3.037 50 30 IGEARN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1 ZINC000012417129 522114513 /nfs/dbraw/zinc/11/45/13/522114513.db2.gz LOSNGPRXYPKGJF-JEBJBBSMSA-N 0 0 427.482 3.072 50 30 IGEARN CN(CC(=O)Nc1ccccc1N1CCCCCC1)S(=O)(=O)c1ccccc1C#N ZINC000012544965 522521713 /nfs/dbraw/zinc/52/17/13/522521713.db2.gz RMQZWSYXRBRBDE-UHFFFAOYSA-N 0 0 426.542 3.198 50 30 IGEARN COc1cc(OC)c(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009488313 522797225 /nfs/dbraw/zinc/79/72/25/522797225.db2.gz PWLTVUOCYDOUHY-CRZXCNQMSA-N 0 0 446.978 3.005 50 30 IGEARN COc1ccc(-c2csc3ncn(C[C@H](O)COc4ccc(C#N)cc4)c(=O)c23)cc1 ZINC000012804871 523174233 /nfs/dbraw/zinc/17/42/33/523174233.db2.gz HNLDYFCNYQPROC-KRWDZBQOSA-N 0 0 433.489 3.445 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1F ZINC000013685278 523557603 /nfs/dbraw/zinc/55/76/03/523557603.db2.gz OWUOLPGOUGVRGT-LJQANCHMSA-N 0 0 425.416 3.292 50 30 IGEARN COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009487272 524017968 /nfs/dbraw/zinc/01/79/68/524017968.db2.gz QIWFPZMUFVXVJK-DBWZVEGISA-N 0 0 436.599 3.263 50 30 IGEARN Cc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000006444189 525277848 /nfs/dbraw/zinc/27/78/48/525277848.db2.gz CZJAZTOQCVNDPO-DNTJNYDQSA-N 0 0 434.372 3.148 50 30 IGEARN Cc1ccsc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013138837 525829715 /nfs/dbraw/zinc/82/97/15/525829715.db2.gz IVGNTZWMPSGIPZ-UHFFFAOYSA-N 0 0 449.554 3.103 50 30 IGEARN COc1cccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000013554827 525926222 /nfs/dbraw/zinc/92/62/22/525926222.db2.gz QPZSUMJJOKXITO-ZPTLURPKSA-N 0 0 436.599 3.263 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000012377902 526022911 /nfs/dbraw/zinc/02/29/11/526022911.db2.gz SRLMPJMOXXKYDM-FQEVSTJZSA-N 0 0 426.538 3.357 50 30 IGEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000009488259 526358113 /nfs/dbraw/zinc/35/81/13/526358113.db2.gz KHORGSUJGCWIGA-NCCQTLTRSA-N 0 0 438.590 3.436 50 30 IGEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccc(F)cc2)N2CCN(c3ncccn3)CC2)cc1 ZINC000063668521 526372036 /nfs/dbraw/zinc/37/20/36/526372036.db2.gz OBBQCLOAMHDKTP-UHFFFAOYSA-N 0 0 434.475 3.104 50 30 IGEARN N#CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000009666325 526449642 /nfs/dbraw/zinc/44/96/42/526449642.db2.gz OJLCCYBTNYJQRH-GOSISDBHSA-N 0 0 446.866 3.069 50 30 IGEARN N#CCCN(C(=O)CSc1nnc(-c2ccco2)n1N)c1cccc(C(F)(F)F)c1 ZINC000009507657 526452079 /nfs/dbraw/zinc/45/20/79/526452079.db2.gz NLPFEHACFQMNGS-UHFFFAOYSA-N 0 0 436.419 3.310 50 30 IGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000101309560 526604710 /nfs/dbraw/zinc/60/47/10/526604710.db2.gz ZFVGKOYUKPDIAA-QVYPKILJSA-N 0 0 436.505 3.199 50 30 IGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000013554795 526605794 /nfs/dbraw/zinc/60/57/94/526605794.db2.gz FEDYFLLBGGSUMK-NPWLIUPYSA-N 0 0 432.542 3.056 50 30 IGEARN O=C(CSc1nc(N=NCc2cc(Cl)ccc2O)n[nH]1)c1ccc2c(c1)OCO2 ZINC000036610928 527050426 /nfs/dbraw/zinc/05/04/26/527050426.db2.gz BYEDDRLQWPZUNN-IFRROFPPSA-N 0 0 431.861 3.313 50 30 IGEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(Cl)c1)CN([C@H]1CCS(=O)(=O)C1)CO3 ZINC000012442594 527124213 /nfs/dbraw/zinc/12/42/13/527124213.db2.gz VZVWMKWZYWCYCF-VRKJEAOJSA-N 0 0 431.897 3.295 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000013571826 527220833 /nfs/dbraw/zinc/22/08/33/527220833.db2.gz ZRGIXEWYGWIAHE-MMCXBBQTSA-N 0 0 448.997 3.222 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000013689967 527223522 /nfs/dbraw/zinc/22/35/22/527223522.db2.gz KZMRLBOOEHSXHU-FQEVSTJZSA-N 0 0 435.459 3.098 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101302959 527275353 /nfs/dbraw/zinc/27/53/53/527275353.db2.gz REPMPITYJPCZMW-QNWGQDPCSA-N 0 0 434.970 3.180 50 30 IGEARN COc1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)cc1 ZINC000013606811 536775455 /nfs/dbraw/zinc/77/54/55/536775455.db2.gz PZFTYQQIEAFMGX-UHFFFAOYSA-N 0 0 438.553 3.408 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000000702715 555543237 /nfs/dbraw/zinc/54/32/37/555543237.db2.gz FGNDSBAYHWYTQB-QRWLVFNGSA-N 0 0 427.453 3.363 50 30 IGEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000010524332 555559538 /nfs/dbraw/zinc/55/95/38/555559538.db2.gz ILTQKBUIXBPVRI-NTCAYCPXSA-N 0 0 447.491 3.244 50 30 IGEARN Cc1c(C(=O)N[C@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 ZINC000071889518 555725333 /nfs/dbraw/zinc/72/53/33/555725333.db2.gz RLISXELSWZSEQH-MRXNPFEDSA-N 0 0 429.528 3.179 50 30 IGEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc21 ZINC000002255224 555762877 /nfs/dbraw/zinc/76/28/77/555762877.db2.gz WBERFJSBEARFTL-JAGRMCENSA-N 0 0 428.496 3.266 50 30 IGEARN CCOc1cc(C=NNC2=NC(=O)C[C@H](C(=O)Nc3cccc(Cl)c3)S2)ccc1O ZINC000002739416 555807064 /nfs/dbraw/zinc/80/70/64/555807064.db2.gz HFNKRPAMILIUEE-ZTBJCTOSSA-N 0 0 446.916 3.395 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000003094401 555885816 /nfs/dbraw/zinc/88/58/16/555885816.db2.gz ZFCPJDRDHQPZSO-HXUWFJFHSA-N 0 0 427.497 3.267 50 30 IGEARN C=CCN1C2=C(C(=O)N(CC(=O)N(CCC)CCC)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000034791875 555916258 /nfs/dbraw/zinc/91/62/58/555916258.db2.gz VHJVWDLSORRVSS-OAQYLSRUSA-N 0 0 444.963 3.337 50 30 IGEARN CS(=O)(=O)N(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1 ZINC000002716149 556130436 /nfs/dbraw/zinc/13/04/36/556130436.db2.gz PMCVOFDJVDGBNH-GOSISDBHSA-N 0 0 440.496 3.402 50 30 IGEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008834756 556225719 /nfs/dbraw/zinc/22/57/19/556225719.db2.gz GWQBWZYHYKOKGZ-HXUWFJFHSA-N 0 0 444.890 3.390 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC ZINC000009086371 556245512 /nfs/dbraw/zinc/24/55/12/556245512.db2.gz YYYUOZCIICHSDH-FQEVSTJZSA-N 0 0 441.480 3.246 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009380509 556287196 /nfs/dbraw/zinc/28/71/96/556287196.db2.gz NLDORYHQICJYPR-IBGZPJMESA-N 0 0 426.425 3.218 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000009471299 556293672 /nfs/dbraw/zinc/29/36/72/556293672.db2.gz FIGVHKPIFIWXJL-FQEVSTJZSA-N 0 0 427.428 3.212 50 30 IGEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009559880 556298588 /nfs/dbraw/zinc/29/85/88/556298588.db2.gz IXTWDKQQODHWOZ-LPHOPBHVSA-N 0 0 435.476 3.495 50 30 IGEARN COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1 ZINC000013810123 556311592 /nfs/dbraw/zinc/31/15/92/556311592.db2.gz AALMZVVDWXHCNH-SFHVURJKSA-N 0 0 435.528 3.075 50 30 IGEARN N#Cc1ccc(NC(=O)Cn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000032747333 556315879 /nfs/dbraw/zinc/31/58/79/556315879.db2.gz OUQVZKUJNCYTPO-UHFFFAOYSA-N 0 0 447.564 3.443 50 30 IGEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(OC)c(F)c3)S2)cc1 ZINC000013942200 556339365 /nfs/dbraw/zinc/33/93/65/556339365.db2.gz UEEVZRJUSMLLGA-SAMQYFKISA-N 0 0 444.488 3.183 50 30 IGEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc(-c3ccc(C(=O)OCC)cc3)o1)N2 ZINC000013988503 556352523 /nfs/dbraw/zinc/35/25/23/556352523.db2.gz RVUVCGASPOPDBJ-LGMDPLHJSA-N 0 0 449.463 3.043 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859587 556368230 /nfs/dbraw/zinc/36/82/30/556368230.db2.gz RHNOZQFJMQYBFV-WXVFVKJXSA-N 0 0 431.539 3.032 50 30 IGEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1 ZINC000015305185 556517493 /nfs/dbraw/zinc/51/74/93/556517493.db2.gz RCHGZUJPDZLQFU-MAVBTGMRSA-N 0 0 427.526 3.362 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894404 556561994 /nfs/dbraw/zinc/56/19/94/556561994.db2.gz PFVOIHMNXBYXST-DQBSXFRDSA-N 0 0 435.615 3.324 50 30 IGEARN COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000015999025 556572101 /nfs/dbraw/zinc/57/21/01/556572101.db2.gz MIOABYCDAMJFBS-YCFYUYSTSA-N 0 0 430.508 3.162 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(C2CC2)nn1-c1ccccc1 ZINC000016680101 556623478 /nfs/dbraw/zinc/62/34/78/556623478.db2.gz CYWMKJVRONPVSY-UHFFFAOYSA-N 0 0 449.536 3.473 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016736478 556633594 /nfs/dbraw/zinc/63/35/94/556633594.db2.gz YYLPWMUFBYLOJC-IBGZPJMESA-N 0 0 444.415 3.357 50 30 IGEARN O=[N+]([O-])c1cc2c(cc1C=NN=c1nc(Nc3ccccc3)[nH]c(N3CCCC3)n1)OCO2 ZINC000032929299 556668922 /nfs/dbraw/zinc/66/89/22/556668922.db2.gz TXUYCLSGPCFZGT-UUYOSTAYSA-N 0 0 448.443 3.298 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000017144441 556669675 /nfs/dbraw/zinc/66/96/75/556669675.db2.gz QTNVHQKPXWIPNU-OAQYLSRUSA-N 0 0 443.503 3.228 50 30 IGEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Br)c1 ZINC000018123249 556684490 /nfs/dbraw/zinc/68/44/90/556684490.db2.gz NZLABGLSVFGMOH-AWEZNQCLSA-N 0 0 436.265 3.001 50 30 IGEARN COc1ccc(OC)c(S(=O)(=O)N/N=C(/c2ccccc2)c2ccc([N+](=O)[O-])cc2)c1 ZINC000019633553 556833711 /nfs/dbraw/zinc/83/37/11/556833711.db2.gz GBTOONHWUPHPHC-DQRAZIAOSA-N 0 0 441.465 3.343 50 30 IGEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000019643477 556838423 /nfs/dbraw/zinc/83/84/23/556838423.db2.gz NUEUSWJQNPLUQC-NVMYHKGLSA-N 0 0 445.512 3.171 50 30 IGEARN CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc(Oc3ccccc3)cc2)[nH]c1=O ZINC000019899167 556941476 /nfs/dbraw/zinc/94/14/76/556941476.db2.gz JDARYUBSEMUURA-UHFFFAOYSA-N 0 0 435.484 3.425 50 30 IGEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c1 ZINC000020166874 556994101 /nfs/dbraw/zinc/99/41/01/556994101.db2.gz FTLPZRRHBDKZSH-QFIPXVFZSA-N 0 0 438.499 3.353 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@H]2CCCO2)cc1Cl ZINC000046131336 557039883 /nfs/dbraw/zinc/03/98/83/557039883.db2.gz ZQADHHWBQSIOHD-OAHLLOKOSA-N 0 0 431.876 3.454 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(F)c2)cc(OC)c1OC ZINC000046131942 557040160 /nfs/dbraw/zinc/04/01/60/557040160.db2.gz XVXRWOHQTAEICF-QGZVFWFLSA-N 0 0 431.464 3.228 50 30 IGEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2OC)c1 ZINC000046132284 557042278 /nfs/dbraw/zinc/04/22/78/557042278.db2.gz MBQTWWCRZTVTMU-QGZVFWFLSA-N 0 0 427.501 3.398 50 30 IGEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 ZINC000017721525 557112404 /nfs/dbraw/zinc/11/24/04/557112404.db2.gz UPCCYAMXKFGBAO-GOTYSUTNSA-N 0 0 429.473 3.212 50 30 IGEARN CCN(C(=O)CN(C)S(=O)(=O)c1ccccc1C#N)c1nc2cc(Cl)ccc2s1 ZINC000024766144 557134967 /nfs/dbraw/zinc/13/49/67/557134967.db2.gz QVWWECYVVCNLQF-UHFFFAOYSA-N 0 0 448.957 3.495 50 30 IGEARN COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 ZINC000016247897 557148036 /nfs/dbraw/zinc/14/80/36/557148036.db2.gz YGMCVUMYVOAPEV-UNEBPCJRSA-N 0 0 428.470 3.202 50 30 IGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OC(C)C)cc1 ZINC000100874860 557197060 /nfs/dbraw/zinc/19/70/60/557197060.db2.gz APSGDDFEJDWEKV-XDOYNYLZSA-N 0 0 431.539 3.065 50 30 IGEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc2ncsc2c1 ZINC000100875488 557197272 /nfs/dbraw/zinc/19/72/72/557197272.db2.gz CFODUBYCAQWBRD-VZCXRCSSSA-N 0 0 427.532 3.090 50 30 IGEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCc1ccccc1CN1CCCC1=O ZINC000025497480 557212260 /nfs/dbraw/zinc/21/22/60/557212260.db2.gz WGBNXKCUHCIASZ-GOSISDBHSA-N 0 0 429.480 3.144 50 30 IGEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 ZINC000018178987 557245913 /nfs/dbraw/zinc/24/59/13/557245913.db2.gz UPCCYAMXKFGBAO-YQMDHOPXSA-N 0 0 429.473 3.212 50 30 IGEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1O ZINC000018198427 557250359 /nfs/dbraw/zinc/25/03/59/557250359.db2.gz LTJCANYACNBBEB-CMJOXMDJSA-N 0 0 448.479 3.425 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000101287954 557268161 /nfs/dbraw/zinc/26/81/61/557268161.db2.gz KHWUITVIOZPSMK-ZHHPLPSFSA-N 0 0 448.519 3.005 50 30 IGEARN CCOC(=O)c1ccc(/N=C2/SC(CC(N)=O)C(=O)N2CCCc2ccccc2)cc1 ZINC000102407286 557301817 /nfs/dbraw/zinc/30/18/17/557301817.db2.gz YRHKZBHYDKCVEJ-ZSMQMEODSA-N 0 0 439.537 3.303 50 30 IGEARN CN(CC(=O)N[C@H]1CCSc2ccc(Cl)cc21)S(=O)(=O)c1ccc(C#N)cc1 ZINC000024969959 557341842 /nfs/dbraw/zinc/34/18/42/557341842.db2.gz QDCNIJMEUWMUSL-KRWDZBQOSA-N 0 0 435.958 3.185 50 30 IGEARN Cc1cc(N2CCN(CC(=O)NCc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000024974938 557342897 /nfs/dbraw/zinc/34/28/97/557342897.db2.gz AXRCHWMQVAQYMT-UHFFFAOYSA-N 0 0 438.535 3.106 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)c1 ZINC000102534331 557344492 /nfs/dbraw/zinc/34/44/92/557344492.db2.gz CBYGMHKZFHIOFC-MOBKVPTQSA-N 0 0 447.491 3.412 50 30 IGEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3N3CCCN23)cc1 ZINC000100170847 557346693 /nfs/dbraw/zinc/34/66/93/557346693.db2.gz UQQUYRAXIADSOM-OTWHNJEPSA-N 0 0 427.291 3.401 50 30 IGEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102563101 557354448 /nfs/dbraw/zinc/35/44/48/557354448.db2.gz RFJSBMCTTBNEQH-WOOAAIBNSA-N 0 0 429.538 3.476 50 30 IGEARN CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000023432337 557355760 /nfs/dbraw/zinc/35/57/60/557355760.db2.gz AGWAZUKKVYKXSW-UHFFFAOYSA-N 0 0 443.507 3.257 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000102596923 557357438 /nfs/dbraw/zinc/35/74/38/557357438.db2.gz WLOFSCXKPNRHFK-KDAGDKNYSA-N 0 0 442.606 3.349 50 30 IGEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000102708011 557367252 /nfs/dbraw/zinc/36/72/52/557367252.db2.gz DDVVKUUTRNNUGI-FGBDSKPWSA-N 0 0 428.510 3.041 50 30 IGEARN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C1 ZINC000102684295 557368596 /nfs/dbraw/zinc/36/85/96/557368596.db2.gz VWJAVFXSMOCCHX-HKUYNNGSSA-N 0 0 449.555 3.465 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC ZINC000102712967 557374379 /nfs/dbraw/zinc/37/43/79/557374379.db2.gz JLOLCEPGXOIBSX-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000102748945 557379221 /nfs/dbraw/zinc/37/92/21/557379221.db2.gz GCHTVUPCIJJYBR-JBCNATCCSA-N 0 0 432.480 3.062 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102874722 557396500 /nfs/dbraw/zinc/39/65/00/557396500.db2.gz SKFBORHOUJZHQT-JBCNATCCSA-N 0 0 441.480 3.258 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102896047 557406286 /nfs/dbraw/zinc/40/62/86/557406286.db2.gz ZLNHEOYMXPWMHO-IBOXJLQUSA-N 0 0 442.320 3.486 50 30 IGEARN CC(C)C(O)=C(C#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000103503243 557437884 /nfs/dbraw/zinc/43/78/84/557437884.db2.gz WZWXDEOTCSYELS-CQSZACIVSA-N 0 0 430.448 3.040 50 30 IGEARN C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC)cc2Br)C(=O)NC1=S ZINC000002994366 557650343 /nfs/dbraw/zinc/65/03/43/557650343.db2.gz WGMDZCYPQRDHGI-XYOKQWHBSA-N 0 0 439.331 3.059 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1 ZINC000000847011 557829060 /nfs/dbraw/zinc/82/90/60/557829060.db2.gz JXBRATFBLNSNCV-SSGOSMAHSA-N 0 0 428.282 3.419 50 30 IGEARN CC(C)CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(F)cc2)c1=O ZINC000034694473 557848816 /nfs/dbraw/zinc/84/88/16/557848816.db2.gz CINXWEMQYXCDRC-UHFFFAOYSA-N 0 0 431.471 3.454 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000006498567 562946852 /nfs/dbraw/zinc/94/68/52/562946852.db2.gz DAMPZXMEIMPCOM-HXUWFJFHSA-N 0 0 427.453 3.024 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1 ZINC000009127386 562967509 /nfs/dbraw/zinc/96/75/09/562967509.db2.gz JHVVPVXCSFIIJJ-UHFFFAOYSA-N 0 0 436.541 3.094 50 30 IGEARN CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000009424603 562970369 /nfs/dbraw/zinc/97/03/69/562970369.db2.gz NWLCRJHSOYZHBJ-OAQYLSRUSA-N 0 0 435.553 3.119 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102886264 568621853 /nfs/dbraw/zinc/62/18/53/568621853.db2.gz DRRUVVIFLWMNEU-NHFXJNLRSA-N 0 0 432.436 3.303 50 30 IGEARN COc1cc2c(C#N)c(N3CCCCC3)nc3c2c(n1)N[C@]1(N3)c2ccccc2NC1=O ZINC000025265127 568649540 /nfs/dbraw/zinc/64/95/40/568649540.db2.gz LTHWZJOHUVSGBF-QHCPKHFHSA-N 0 0 427.468 3.143 50 30 IGEARN N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)N2CCCC2)c1OCC(F)(F)F ZINC000001040628 568653641 /nfs/dbraw/zinc/65/36/41/568653641.db2.gz NGVQECSKGFZYSM-UHFFFAOYSA-N 0 0 432.342 3.225 50 30 IGEARN COc1ccc(C(=O)Oc2ccc(/C=N/N3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])cc1 ZINC000001052138 568654769 /nfs/dbraw/zinc/65/47/69/568654769.db2.gz MQFZQAZEIRFPBC-ZMOGYAJESA-N 0 0 445.387 3.453 50 30 IGEARN Cc1ccc(Cc2cnc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)s2)cc1 ZINC000025531058 568662798 /nfs/dbraw/zinc/66/27/98/568662798.db2.gz ASVGZEXOVKWWIA-UHFFFAOYSA-N 0 0 440.550 3.173 50 30 IGEARN N#Cc1ccsc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000034875421 568738586 /nfs/dbraw/zinc/73/85/86/568738586.db2.gz RYJLVQDGMLFOKH-UHFFFAOYSA-N 0 0 439.419 3.307 50 30 IGEARN O=C(N=C1C=CC(C(=O)Nc2ccc(F)c(Cl)c2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158473 568750917 /nfs/dbraw/zinc/75/09/17/568750917.db2.gz QFZLYJBCZRAKPR-AWEZNQCLSA-N 0 0 425.869 3.124 50 30 IGEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)NCc4ccccn4)ccc3C2=O)c1OC ZINC000263585801 568759038 /nfs/dbraw/zinc/75/90/38/568759038.db2.gz MTHKBGRVUQSGJY-UUYOSTAYSA-N 0 0 446.459 3.410 50 30 IGEARN COc1cc(OC)c(NC(=O)Cn2c(-c3ccc(C)cc3)ncc(C#N)c2=O)cc1Cl ZINC000049006168 568782188 /nfs/dbraw/zinc/78/21/88/568782188.db2.gz HHMQYSWSDQQIHO-UHFFFAOYSA-N 0 0 438.871 3.400 50 30 IGEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)Nc2nnnn21 ZINC000001417450 568790994 /nfs/dbraw/zinc/79/09/94/568790994.db2.gz FZHXEUZHELMOAO-OAHLLOKOSA-N 0 0 430.251 3.414 50 30 IGEARN CC[C@@H]1Oc2cc([C@@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O ZINC000084735433 568800383 /nfs/dbraw/zinc/80/03/83/568800383.db2.gz CMKJGWSBLVHJJC-XCLFUZPHSA-N 0 0 446.511 3.137 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(OC)c1OC ZINC000014944741 568800850 /nfs/dbraw/zinc/80/08/50/568800850.db2.gz MWLRCCCTLRNUCD-PNCHPQGNSA-N 0 0 449.503 3.497 50 30 IGEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(S(=O)(=O)c2ccc(C)c(C)c2)c1=N ZINC000100940477 568803504 /nfs/dbraw/zinc/80/35/04/568803504.db2.gz VKSUKNYNVJXTQY-UHFFFAOYSA-N 0 0 434.521 3.073 50 30 IGEARN C=CCN1C(=O)/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)NC1=S ZINC000006192615 568806042 /nfs/dbraw/zinc/80/60/42/568806042.db2.gz MVRVVYVMKHBJFP-UNOMPAQXSA-N 0 0 446.488 3.411 50 30 IGEARN C=CCOC(=O)C1C(C)=Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccc(Cl)cc1 ZINC000006461708 568806551 /nfs/dbraw/zinc/80/65/51/568806551.db2.gz QPRYKRULMUCXBD-MRXNPFEDSA-N 0 0 434.905 3.215 50 30 IGEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)NCCc2cccc(OC)c2)c1 ZINC000009663199 568819256 /nfs/dbraw/zinc/81/92/56/568819256.db2.gz YOHKPJIBLDMJPU-UHFFFAOYSA-N 0 0 428.492 3.306 50 30 IGEARN C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2OC)cc1OCC ZINC000016448718 568829832 /nfs/dbraw/zinc/82/98/32/568829832.db2.gz ABDBIAGVWRWBQZ-QFIPXVFZSA-N 0 0 435.480 3.373 50 30 IGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1 ZINC000006134327 568845045 /nfs/dbraw/zinc/84/50/45/568845045.db2.gz RVTQGYCRYRAIIR-NRFANRHFSA-N 0 0 432.480 3.345 50 30 IGEARN C#CCN(Cc1cnc(S(=O)(=O)CCOC)n1Cc1ccccc1)C1CCCCC1 ZINC000020272627 568856019 /nfs/dbraw/zinc/85/60/19/568856019.db2.gz XGXSAVSKGNKNKG-UHFFFAOYSA-N 0 0 429.586 3.119 50 30 IGEARN COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)cc1C ZINC000023360223 568859665 /nfs/dbraw/zinc/85/96/65/568859665.db2.gz DCFSOODORVAEHC-NRFANRHFSA-N 0 0 442.625 3.256 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000035343968 568880544 /nfs/dbraw/zinc/88/05/44/568880544.db2.gz REDJGPFLLPXPFT-UHFFFAOYSA-N 0 0 445.884 3.169 50 30 IGEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)cc1C ZINC000001738790 568889578 /nfs/dbraw/zinc/88/95/78/568889578.db2.gz MQUKWPGVMZGCRD-BKUYFWCQSA-N 0 0 441.516 3.425 50 30 IGEARN Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2cccc(Cl)c2)C1=O ZINC000016667524 568931717 /nfs/dbraw/zinc/93/17/17/568931717.db2.gz RATHPSPJCHDJFH-YBEGLDIGSA-N 0 0 443.850 3.488 50 30 IGEARN COc1ccc(C(=O)Oc2cc(C=NNS(=O)(=O)c3ccccc3)ccc2OC)cc1 ZINC000013108779 568936816 /nfs/dbraw/zinc/93/68/16/568936816.db2.gz JLJMRIUAMGDROC-UHFFFAOYSA-N 0 0 440.477 3.235 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2c[nH]c(C)c(Cl)c2=O)c1C#N ZINC000089545104 568937018 /nfs/dbraw/zinc/93/70/18/568937018.db2.gz GHDWMEPQPIZGMW-UHFFFAOYSA-N 0 0 442.859 3.064 50 30 IGEARN C[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000036393329 569098448 /nfs/dbraw/zinc/09/84/48/569098448.db2.gz YDTPPCBGDXPHJZ-ZDUSSCGKSA-N 0 0 427.411 3.234 50 30 IGEARN COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O ZINC000065113538 569108373 /nfs/dbraw/zinc/10/83/73/569108373.db2.gz ZWBUHMVIBJYIFC-UHFFFAOYSA-N 0 0 441.491 3.412 50 30 IGEARN COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccccc3C#N)c2c1=O ZINC000065113536 569108423 /nfs/dbraw/zinc/10/84/23/569108423.db2.gz WRDUGXQCBCPVFX-UHFFFAOYSA-N 0 0 441.491 3.412 50 30 IGEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C#N ZINC000036451063 569111384 /nfs/dbraw/zinc/11/13/84/569111384.db2.gz PZDNMMLNXBCHJC-UHFFFAOYSA-N 0 0 449.486 3.094 50 30 IGEARN C=C1C(N2CCCN(C(=O)c3ccc(C#N)cc3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000065239437 569120438 /nfs/dbraw/zinc/12/04/38/569120438.db2.gz QBZJWGLYVDJDHK-UHFFFAOYSA-N 0 0 448.548 3.188 50 30 IGEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(-c2nc3ccccc3s2)o1 ZINC000009910255 569150490 /nfs/dbraw/zinc/15/04/90/569150490.db2.gz YEQDANLNZBGUIH-QGZVFWFLSA-N 0 0 432.461 3.497 50 30 IGEARN C=CCc1cc(/C=C2\SC(=N)NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000002823248 569177476 /nfs/dbraw/zinc/17/74/76/569177476.db2.gz SANCGYRHTZEFNB-ATVHPVEESA-N 0 0 430.507 3.330 50 30 IGEARN COC(=O)/C(=N\Nc1ccccc1OC)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002201973 569192488 /nfs/dbraw/zinc/19/24/88/569192488.db2.gz TWWMQUYTONFQLV-PTGBLXJZSA-N 0 0 427.486 3.190 50 30 IGEARN CCN1C(=O)[C@H]([C@H](O)c2cc(OC)ccc2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252597918 569193401 /nfs/dbraw/zinc/19/34/01/569193401.db2.gz CWFZYOJXNPBBSO-MOPGFXCFSA-N 0 0 444.509 3.175 50 30 IGEARN N=C(NN=Cc1cccs1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000252624978 569203068 /nfs/dbraw/zinc/20/30/68/569203068.db2.gz QAAFWTVWOCRMTO-ZDUSSCGKSA-N 0 0 437.344 3.434 50 30 IGEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(C(=O)OC)cc3)S2)c1 ZINC000252634805 569207783 /nfs/dbraw/zinc/20/77/83/569207783.db2.gz WQZLOAKXWDFVOE-SFHVURJKSA-N 0 0 441.509 3.462 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@@H]1c1cccs1 ZINC000252670111 569209909 /nfs/dbraw/zinc/20/99/09/569209909.db2.gz JPJRMAFGYNXAAS-QGZVFWFLSA-N 0 0 428.560 3.087 50 30 IGEARN COc1ccc(C=Nn2c(C)nc3c4cc(Br)ccc4[nH]c3c2=O)cc1CO ZINC000252677971 569210508 /nfs/dbraw/zinc/21/05/08/569210508.db2.gz BXQLWIQBCBFFGS-UHFFFAOYSA-N 0 0 441.285 3.332 50 30 IGEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002284122 569263713 /nfs/dbraw/zinc/26/37/13/569263713.db2.gz YUUOSGNZFHXBAJ-HXUWFJFHSA-N 0 0 428.540 3.480 50 30 IGEARN COC(=O)[C@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000008925767 569292480 /nfs/dbraw/zinc/29/24/80/569292480.db2.gz XKRRCTTYJBRXIT-VYPBGABDSA-N 0 0 439.346 3.088 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000020080244 569297284 /nfs/dbraw/zinc/29/72/84/569297284.db2.gz DSCVYAGEKMMCIZ-LJQANCHMSA-N 0 0 430.501 3.188 50 30 IGEARN CN(C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(C#N)cc1 ZINC000078899466 569299887 /nfs/dbraw/zinc/29/98/87/569299887.db2.gz JWERAFMFQIDCMN-UHFFFAOYSA-N 0 0 426.270 3.360 50 30 IGEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCN3CCOCC3)c(=N)c1[C@H]2c1ccccc1 ZINC000002407570 569300340 /nfs/dbraw/zinc/30/03/40/569300340.db2.gz YXVYNPZRYKLAAC-NRFANRHFSA-N 0 0 448.567 3.252 50 30 IGEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c(OC)c1OC ZINC000002432274 569303493 /nfs/dbraw/zinc/30/34/93/569303493.db2.gz NLPBZUMGGDYQPB-UNOMPAQXSA-N 0 0 441.436 3.160 50 30 IGEARN N#Cc1ccsc1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl ZINC000013109519 569310133 /nfs/dbraw/zinc/31/01/33/569310133.db2.gz QTRXAEHELRLWBR-UHFFFAOYSA-N 0 0 433.898 3.400 50 30 IGEARN COc1c2c(cc3c1[C@H](CC(=O)c1ccc(C#CC(C)(C)O)s1)N(C)CC3)OCO2 ZINC000020111883 569334475 /nfs/dbraw/zinc/33/44/75/569334475.db2.gz IXXMKPUQHAWBNS-INIZCTEOSA-N 0 0 427.522 3.410 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1ccncc1 ZINC000020358879 569361812 /nfs/dbraw/zinc/36/18/12/569361812.db2.gz JXOCCLVFAVOMKQ-HXUWFJFHSA-N 0 0 441.915 3.036 50 30 IGEARN CCOC(=O)C[C@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)c1ccccc1Cl ZINC000215762568 569416389 /nfs/dbraw/zinc/41/63/89/569416389.db2.gz MWVIVFSWSPWLQL-AWEZNQCLSA-N 0 0 443.916 3.410 50 30 IGEARN COCc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)ccc1OC ZINC000002733199 569419517 /nfs/dbraw/zinc/41/95/17/569419517.db2.gz GXGCUTVYJGPIQZ-AWQFTUOYSA-N 0 0 445.505 3.095 50 30 IGEARN CCOc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)ccc1O ZINC000002733221 569419592 /nfs/dbraw/zinc/41/95/92/569419592.db2.gz WEGCAOXNEWHRPY-DJKKODMXSA-N 0 0 431.478 3.044 50 30 IGEARN N#Cc1nnc2ccnn2c1NC(=O)c1ccc(COc2ccccc2Br)o1 ZINC000002797092 569421657 /nfs/dbraw/zinc/42/16/57/569421657.db2.gz CKHIVMAPYJFBRE-UHFFFAOYSA-N 0 0 439.229 3.183 50 30 IGEARN CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003118033 569440490 /nfs/dbraw/zinc/44/04/90/569440490.db2.gz HPAPGPWIQGQRSA-HXUWFJFHSA-N 0 0 439.537 3.435 50 30 IGEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3cccc(Cl)c3)c2c(=O)[nH]c1=O ZINC000254808884 569441504 /nfs/dbraw/zinc/44/15/04/569441504.db2.gz QTQOIZGDOXKWRV-UHFFFAOYSA-N 0 0 426.839 3.122 50 30 IGEARN Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000003358985 569447783 /nfs/dbraw/zinc/44/77/83/569447783.db2.gz LZPSBIFXTYZLAQ-UHFFFAOYSA-N 0 0 425.510 3.027 50 30 IGEARN C[C@H](c1nc2ccccc2n1C(F)F)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000031296256 569455598 /nfs/dbraw/zinc/45/55/98/569455598.db2.gz DXRZNPPLXKRNOW-OAHLLOKOSA-N 0 0 445.495 3.371 50 30 IGEARN CCOc1ccc(N(CCC#N)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1 ZINC000031632278 569456949 /nfs/dbraw/zinc/45/69/49/569456949.db2.gz WAOSNSFRLPTDAY-DEOSSOPVSA-N 0 0 434.496 3.108 50 30 IGEARN C=C[C@@H](C)N1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000008663762 569469971 /nfs/dbraw/zinc/46/99/71/569469971.db2.gz XKKWSSXPYORBFX-VUFYJBQKSA-N 0 0 425.510 3.111 50 30 IGEARN CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(C)c2)CC1 ZINC000008871149 569480687 /nfs/dbraw/zinc/48/06/87/569480687.db2.gz ZHQUHFSWOYALRU-NRFANRHFSA-N 0 0 435.553 3.119 50 30 IGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 ZINC000040114736 569489196 /nfs/dbraw/zinc/48/91/96/569489196.db2.gz LHYATXBPBOABHK-UHFFFAOYSA-N 0 0 429.465 3.172 50 30 IGEARN Cc1cc(C)n2nc(CCCNC(=O)Nc3cnc4c(cnn4C(C)C)c3)c(C#N)c2n1 ZINC000040146002 569492212 /nfs/dbraw/zinc/49/22/12/569492212.db2.gz VQMSXJHXAKUXRL-UHFFFAOYSA-N 0 0 431.504 3.298 50 30 IGEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3cc(OC)ccc3N2[C@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008972245 569492771 /nfs/dbraw/zinc/49/27/71/569492771.db2.gz FROGISDDCMUVBR-AZKZNFPZSA-N 0 0 447.447 3.243 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000008974231 569492870 /nfs/dbraw/zinc/49/28/70/569492870.db2.gz DJCIAGRPORCARH-MCYOWCNASA-N 0 0 426.972 3.246 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000009052914 569498793 /nfs/dbraw/zinc/49/87/93/569498793.db2.gz AXDDXRVVFLBDMI-UHFFFAOYSA-N 0 0 436.493 3.329 50 30 IGEARN O=C(CSCc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000009187853 569510488 /nfs/dbraw/zinc/51/04/88/569510488.db2.gz SWUUNGUHASVMSY-ZEYQEJGOSA-N 0 0 432.592 3.221 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000009187872 569510489 /nfs/dbraw/zinc/51/04/89/569510489.db2.gz IYRULFWFHQHKQZ-GAYUIZRLSA-N 0 0 444.962 3.385 50 30 IGEARN C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O ZINC000009222625 569512794 /nfs/dbraw/zinc/51/27/94/569512794.db2.gz POQLQQDRFRFYFJ-HSZRJFAPSA-N 0 0 436.418 3.483 50 30 IGEARN Cc1c(C(=O)NC2CCCC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000069922292 569523908 /nfs/dbraw/zinc/52/39/08/569523908.db2.gz PGINFZXJPDYCMS-UHFFFAOYSA-N 0 0 427.512 3.078 50 30 IGEARN CCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ccc(C#N)cn2)C3)c1C ZINC000069974413 569526503 /nfs/dbraw/zinc/52/65/03/569526503.db2.gz NVSVKVYCRNXGFN-UHFFFAOYSA-N 0 0 429.528 3.324 50 30 IGEARN CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000009378121 569527609 /nfs/dbraw/zinc/52/76/09/569527609.db2.gz BPJQMHCYLRUBEE-UHFFFAOYSA-N 0 0 431.525 3.483 50 30 IGEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(I)cc2)C1=O ZINC000009434823 569534750 /nfs/dbraw/zinc/53/47/50/569534750.db2.gz QRJQEKGBQPVRHA-IBGZPJMESA-N 0 0 433.245 3.284 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000009487726 569539769 /nfs/dbraw/zinc/53/97/69/569539769.db2.gz OWBYZUAUCLBKAD-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1 ZINC000009579783 569548590 /nfs/dbraw/zinc/54/85/90/569548590.db2.gz PPKUJTPEJZWDCA-DQBSXFRDSA-N 0 0 428.535 3.490 50 30 IGEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000009580008 569548688 /nfs/dbraw/zinc/54/86/88/569548688.db2.gz WHNGNLWKJZALHV-FNWSHLARSA-N 0 0 441.509 3.462 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009580699 569548825 /nfs/dbraw/zinc/54/88/25/569548825.db2.gz QJKKXIYJWLFFBQ-ZPTLURPKSA-N 0 0 434.583 3.461 50 30 IGEARN Cc1ccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(C)c1 ZINC000009619490 569553412 /nfs/dbraw/zinc/55/34/12/569553412.db2.gz MTVQBDRBXUWTEC-KRWDZBQOSA-N 0 0 431.558 3.250 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2sc(C)c(C)c2c1=O ZINC000009661976 569557070 /nfs/dbraw/zinc/55/70/70/569557070.db2.gz VDTOTVGSNTURSR-UHFFFAOYSA-N 0 0 441.538 3.161 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N ZINC000009714228 569562770 /nfs/dbraw/zinc/56/27/70/569562770.db2.gz MPDHICFDLDGACA-UHFFFAOYSA-N 0 0 425.518 3.450 50 30 IGEARN C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000009731221 569564583 /nfs/dbraw/zinc/56/45/83/569564583.db2.gz NCSBYKXWQIKSOI-UHFFFAOYSA-N 0 0 445.585 3.281 50 30 IGEARN C=CCn1c(SCC(=O)NCCCn2nc(C)cc2C)nc2ccc(Cl)cc2c1=O ZINC000009861679 569571999 /nfs/dbraw/zinc/57/19/99/569571999.db2.gz NGJVSCGJLJCONZ-UHFFFAOYSA-N 0 0 445.976 3.348 50 30 IGEARN C=CCNc1nc(C(=O)OCC(=O)N(CCC)CC(=O)Nc2ccccc2C)cs1 ZINC000010135458 569578087 /nfs/dbraw/zinc/57/80/87/569578087.db2.gz FVCPJIIXZHDEHU-UHFFFAOYSA-N 0 0 430.530 3.084 50 30 IGEARN CC[C@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000010278773 569580426 /nfs/dbraw/zinc/58/04/26/569580426.db2.gz OZWNJJHHYNUFTL-LAUBAEHRSA-N 0 0 426.538 3.418 50 30 IGEARN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1 ZINC000010337671 569581400 /nfs/dbraw/zinc/58/14/00/569581400.db2.gz FKQYCTQYAJPJHU-UHFFFAOYSA-N 0 0 445.566 3.156 50 30 IGEARN C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 ZINC000010419653 569582001 /nfs/dbraw/zinc/58/20/01/569582001.db2.gz BBUGWVJUFZKWPF-UHFFFAOYSA-N 0 0 434.587 3.359 50 30 IGEARN C[C@H]1CCCC(N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1 ZINC000009287224 569583103 /nfs/dbraw/zinc/58/31/03/569583103.db2.gz CPYCHTZJEKCIFY-XHWZUGJASA-N 0 0 428.924 3.113 50 30 IGEARN C=CCOC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccccc2Cl)CC1 ZINC000036340218 123251230 /nfs/dbraw/zinc/25/12/30/123251230.db2.gz QUJWPTNGTBIIOW-FQEVSTJZSA-N 0 0 430.980 3.023 50 30 IGEARN COc1ccccc1NC(=O)CN1CCN(c2nc(C(C)C)c3c(c2C#N)CCC3)CC1 ZINC000013607202 132351417 /nfs/dbraw/zinc/35/14/17/132351417.db2.gz DCMDTJOQKYXKAP-UHFFFAOYSA-N 0 0 433.556 3.335 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(C(F)(F)F)nc3ccccc32)CC1 ZINC000014140266 132356335 /nfs/dbraw/zinc/35/63/35/132356335.db2.gz OLPBNOFHAKQJLM-UHFFFAOYSA-N 0 0 447.442 3.031 50 30 IGEARN C#CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC ZINC000021523781 518327962 /nfs/dbraw/zinc/32/79/62/518327962.db2.gz CYNOAQGAAQREPF-NRFANRHFSA-N 0 0 449.536 3.383 50 30 IGEARN C=C(Br)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 ZINC000058017217 518583822 /nfs/dbraw/zinc/58/38/22/518583822.db2.gz LXJXMKPCLCKBOY-LLVKDONJSA-N 0 0 435.771 3.399 50 30 IGEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCCN3CCOCC3)c(C)c2cc1Cl ZINC000013609925 518611177 /nfs/dbraw/zinc/61/11/77/518611177.db2.gz HKVVMHYQBYYGET-UHFFFAOYSA-N 0 0 448.947 3.091 50 30 IGEARN C=CCN(Cc1cccs1)C(=O)[C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1 ZINC000024451352 518790445 /nfs/dbraw/zinc/79/04/45/518790445.db2.gz ASLUXQRFPSHPQM-HNNXBMFYSA-N 0 0 430.526 3.342 50 30 IGEARN C=CCN1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2cccc(Cl)c2)CC1 ZINC000065306657 518866822 /nfs/dbraw/zinc/86/68/22/518866822.db2.gz RSUSLGFAMTYIBC-UHFFFAOYSA-N 0 0 438.915 3.134 50 30 IGEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)C1 ZINC000009234051 518918989 /nfs/dbraw/zinc/91/89/89/518918989.db2.gz RVDFDZYZQZLBGY-MRXNPFEDSA-N 0 0 441.915 3.321 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1 ZINC000008834777 518970508 /nfs/dbraw/zinc/97/05/08/518970508.db2.gz WHFYWTBOHCJYPV-CKNGIZQFSA-N 0 0 434.492 3.104 50 30 IGEARN C=CCOC(=O)c1sc2[nH]c(CN(Cc3ccccc3)C[C@H](C)O)nc(=O)c2c1C ZINC000036207351 518980859 /nfs/dbraw/zinc/98/08/59/518980859.db2.gz QKVNCLBQAVRJSF-AWEZNQCLSA-N 0 0 427.526 3.019 50 30 IGEARN C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccc(F)cc2)cc1 ZINC000012379084 519045915 /nfs/dbraw/zinc/04/59/15/519045915.db2.gz UPGCDXJJHFSKMR-FUHIMQAGSA-N 0 0 438.377 3.494 50 30 IGEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OCC ZINC000033271319 519048129 /nfs/dbraw/zinc/04/81/29/519048129.db2.gz IAIZSBDWSKNHIK-MRXNPFEDSA-N 0 0 445.483 3.056 50 30 IGEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CC[C@@H](COC)C3)nc2c1=O ZINC000072426994 519150826 /nfs/dbraw/zinc/15/08/26/519150826.db2.gz DQPFYHUTYMGRKC-OAHLLOKOSA-N 0 0 426.904 3.111 50 30 IGEARN C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(F)c3)cc2)c2ccccc21 ZINC000033272789 519153383 /nfs/dbraw/zinc/15/33/83/519153383.db2.gz CAYQRANSTPHJMQ-UHFFFAOYSA-N 0 0 443.478 3.467 50 30 IGEARN C=CCn1c(=O)c2c(nc1S[C@H](CCO)C(=O)N1CCCCC1)sc1c2CCCC1 ZINC000000792107 519156883 /nfs/dbraw/zinc/15/68/83/519156883.db2.gz KTMYJKGWMSXUFJ-QGZVFWFLSA-N 0 0 447.626 3.378 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)NCc2ccccc2F)c1C ZINC000021807263 519271150 /nfs/dbraw/zinc/27/11/50/519271150.db2.gz CTDSGFIYQCJIRU-UHFFFAOYSA-N 0 0 445.498 3.441 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3ccc(OCC)cc3)CC2)c1=O ZINC000064579429 519272506 /nfs/dbraw/zinc/27/25/06/519272506.db2.gz UHARYLYWVWLZOE-UHFFFAOYSA-N 0 0 448.527 3.167 50 30 IGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cccc(Cl)c2C)NC[C@@H]2CCCO2)cc1 ZINC000015828132 519676214 /nfs/dbraw/zinc/67/62/14/519676214.db2.gz VJODFBYYQZSSCQ-IBGZPJMESA-N 0 0 442.947 3.471 50 30 IGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1 ZINC000012558006 519807713 /nfs/dbraw/zinc/80/77/13/519807713.db2.gz BTFAVALSCNXQPY-OXQOHEQNSA-N 0 0 438.619 3.181 50 30 IGEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000012808798 519829089 /nfs/dbraw/zinc/82/90/89/519829089.db2.gz KKWWLMCIKXQTCE-FYSMJZIKSA-N 0 0 438.528 3.113 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCC ZINC000013482420 520502913 /nfs/dbraw/zinc/50/29/13/520502913.db2.gz YOUFKGUSCCVDFA-VIZZQPHQSA-N 0 0 427.497 3.261 50 30 IGEARN CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@H]1CC ZINC000012522294 520527206 /nfs/dbraw/zinc/52/72/06/520527206.db2.gz UJPPOCUUSUYOIT-LBPRGKRZSA-N 0 0 428.436 3.281 50 30 IGEARN CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c(O)c1 ZINC000002737873 520883779 /nfs/dbraw/zinc/88/37/79/520883779.db2.gz PIEYTODTLMJKHD-XDHOZWIPSA-N 0 0 426.336 3.313 50 30 IGEARN COC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000100279790 521941070 /nfs/dbraw/zinc/94/10/70/521941070.db2.gz PTPPIKDNDLICAT-SIUCFOQUSA-N 0 0 427.482 3.072 50 30 IGEARN COc1cc(NC(=NCc2ccncc2)NC(=O)c2ccccc2F)cc(OC)c1OC ZINC000015862615 522013654 /nfs/dbraw/zinc/01/36/54/522013654.db2.gz KFDJIWORHBEAPE-UHFFFAOYSA-N 0 0 438.459 3.454 50 30 IGEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1 ZINC000101028731 522896670 /nfs/dbraw/zinc/89/66/70/522896670.db2.gz LHHMOIVDJSXHHH-FVQBIDKESA-N 0 0 428.491 3.498 50 30 IGEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3O)C2)cc(OC)c1OC ZINC000013483928 522958546 /nfs/dbraw/zinc/95/85/46/522958546.db2.gz FBAUXENETFGTEJ-MCMMXHMISA-N 0 0 448.479 3.425 50 30 IGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)cc1OC ZINC000012418303 523653086 /nfs/dbraw/zinc/65/30/86/523653086.db2.gz ZNBZNKCCCPTMJS-UHFFFAOYSA-N 0 0 436.443 3.332 50 30 IGEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000040134730 523785896 /nfs/dbraw/zinc/78/58/96/523785896.db2.gz KQMKDBYSXUGXAB-MEKCDUJXSA-N 0 0 428.470 3.060 50 30 IGEARN COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1 ZINC000012421009 523980141 /nfs/dbraw/zinc/98/01/41/523980141.db2.gz GHAXCAXXMYALMU-UHFFFAOYSA-N 0 0 426.498 3.127 50 30 IGEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1 ZINC000013403455 524081364 /nfs/dbraw/zinc/08/13/64/524081364.db2.gz LABOGSCPWKSSCH-COPMAWBXSA-N 0 0 427.526 3.014 50 30 IGEARN COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000013690816 524170562 /nfs/dbraw/zinc/17/05/62/524170562.db2.gz GCRYYMMDJCPRKA-NRFANRHFSA-N 0 0 432.480 3.219 50 30 IGEARN Cc1cc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000040066862 524196143 /nfs/dbraw/zinc/19/61/43/524196143.db2.gz VDZMRKPBFCIRIX-OSPHWJPCSA-N 0 0 439.512 3.465 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)c(=O)c1C#N ZINC000021354567 524510933 /nfs/dbraw/zinc/51/09/33/524510933.db2.gz MZYPTQWBLRCDIH-GOSISDBHSA-N 0 0 428.492 3.467 50 30 IGEARN COc1ccccc1N(C(=N)Nc1nc(C)cc(C)n1)S(=O)(=O)c1ccc(C)cc1 ZINC000006121102 524522115 /nfs/dbraw/zinc/52/21/15/524522115.db2.gz LLDWHYNTMHIKBB-UHFFFAOYSA-N 0 0 425.514 3.252 50 30 IGEARN COc1ccc(Nc2nc(NCCN3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000020646485 524720674 /nfs/dbraw/zinc/72/06/74/524720674.db2.gz LSOZHOHMDLIOEO-UHFFFAOYSA-N 0 0 437.544 3.301 50 30 IGEARN C[C@@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 ZINC000013595416 524918291 /nfs/dbraw/zinc/91/82/91/524918291.db2.gz GKZJAMKQIIUKJK-PGNKNYKJSA-N 0 0 432.523 3.110 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000013110709 524978320 /nfs/dbraw/zinc/97/83/20/524978320.db2.gz QVBYWDGEQKGMRN-KSFYIVLOSA-N 0 0 444.491 3.270 50 30 IGEARN Cc1ccc(NC(=O)[C@H](C#N)c2nccn2Cc2ccccc2)cc1N1CCCS1(=O)=O ZINC000095453867 525209340 /nfs/dbraw/zinc/20/93/40/525209340.db2.gz VTBQWQCKYSHAGU-HXUWFJFHSA-N 0 0 449.536 3.026 50 30 IGEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc4ccc(Cl)nn43)cc2)C1 ZINC000032860464 525385730 /nfs/dbraw/zinc/38/57/30/525385730.db2.gz UJAYTPSTXWWCJG-BETUJISGSA-N 0 0 448.936 3.081 50 30 IGEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000002950299 525516781 /nfs/dbraw/zinc/51/67/81/525516781.db2.gz HOGZHDWQEKOSIE-PXLXIMEGSA-N 0 0 444.534 3.384 50 30 IGEARN COc1cccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000013554825 525926627 /nfs/dbraw/zinc/92/66/27/525926627.db2.gz QPZSUMJJOKXITO-DQBSXFRDSA-N 0 0 436.599 3.263 50 30 IGEARN O=C(CN1C(=O)/C(=N/NC(=S)Nc2ccccc2)c2ccccc21)Nc1ccccc1 ZINC000013550263 526705795 /nfs/dbraw/zinc/70/57/95/526705795.db2.gz NJKNVEWPTKHUIX-YYADALCUSA-N 0 0 429.505 3.363 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 ZINC000012923524 526748400 /nfs/dbraw/zinc/74/84/00/526748400.db2.gz UZSMVOCQECKHDR-UHFFFAOYSA-N 0 0 442.928 3.373 50 30 IGEARN N=C(NOC(=O)c1ccc(Cl)cc1)c1cccc(CS(=O)(=O)c2ccccn2)c1 ZINC000013466039 526809908 /nfs/dbraw/zinc/80/99/08/526809908.db2.gz BMGWUGAVANWHFS-UHFFFAOYSA-N 0 0 429.885 3.186 50 30 IGEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Br)cc1 ZINC000018142763 527021077 /nfs/dbraw/zinc/02/10/77/527021077.db2.gz ANWIGLNZZIDWFT-AWEZNQCLSA-N 0 0 436.265 3.001 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000017144446 527024366 /nfs/dbraw/zinc/02/43/66/527024366.db2.gz JGBGRWQIONQJAF-NRFANRHFSA-N 0 0 443.503 3.228 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000013557451 527300152 /nfs/dbraw/zinc/30/01/52/527300152.db2.gz JMYHRIMEWGDJQL-VXAPJYQHSA-N 0 0 440.999 3.241 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 ZINC000071796234 527326112 /nfs/dbraw/zinc/32/61/12/527326112.db2.gz CWLSFHPZQJZSNI-DHIUTWEWSA-N 0 0 445.519 3.402 50 30 IGEARN O=C(Cn1cc(/C=N\c2ccc(N3CCOCC3)cc2)c2ccccc21)N1CCOCC1 ZINC000012363145 527364891 /nfs/dbraw/zinc/36/48/91/527364891.db2.gz ARVUGRXSNSLBKN-ONUIUJJFSA-N 0 0 432.524 3.087 50 30 IGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1 ZINC000013692979 527605625 /nfs/dbraw/zinc/60/56/25/527605625.db2.gz RVWMMRHZOQBANY-HXUWFJFHSA-N 0 0 437.475 3.041 50 30 IGEARN COc1cccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)c1 ZINC000013592467 537127878 /nfs/dbraw/zinc/12/78/78/537127878.db2.gz XHGLZKKUTKPEEX-UHFFFAOYSA-N 0 0 438.553 3.408 50 30 IGEARN O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCOCC2)s1 ZINC000000658537 555526112 /nfs/dbraw/zinc/52/61/12/555526112.db2.gz LEGZKVNAFWTQRE-UHFFFAOYSA-N 0 0 428.341 3.018 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000000816001 555562562 /nfs/dbraw/zinc/56/25/62/555562562.db2.gz PPBRXQJEYXKKDL-IBGZPJMESA-N 0 0 431.330 3.276 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(OC(F)(F)F)cc2)C2=C(CCCC2=O)N1 ZINC000001148004 555654693 /nfs/dbraw/zinc/65/46/93/555654693.db2.gz XXDFXNYKLBYLIX-LJQANCHMSA-N 0 0 436.430 3.412 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC ZINC000002055488 555730547 /nfs/dbraw/zinc/73/05/47/555730547.db2.gz WVCJBICRRZMEEM-FQEVSTJZSA-N 0 0 429.513 3.497 50 30 IGEARN Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000002254113 555762824 /nfs/dbraw/zinc/76/28/24/555762824.db2.gz SUSLRAJZCFTMSB-MUFRIFMGSA-N 0 0 435.491 3.416 50 30 IGEARN N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1cccc(Cl)c1 ZINC000002414525 555777097 /nfs/dbraw/zinc/77/70/97/555777097.db2.gz JNLMQMVXSPHMQK-GOSISDBHSA-N 0 0 428.901 3.158 50 30 IGEARN CCOC(=O)COc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1 ZINC000006194874 556079896 /nfs/dbraw/zinc/07/98/96/556079896.db2.gz DNUUDIFJKUBJDE-OAQYLSRUSA-N 0 0 433.460 3.370 50 30 IGEARN CCOc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2/NC(=O)C(C)(C)S2)cc1 ZINC000008387060 556162406 /nfs/dbraw/zinc/16/24/06/556162406.db2.gz JEBQNYBNVDOFTN-FYJGNVAPSA-N 0 0 447.538 3.185 50 30 IGEARN COC1(OC)OC2=C(C(=O)c3ccccc32)[C@H](c2ccc([N+](=O)[O-])cc2)C1(OC)OC ZINC000008445495 556179929 /nfs/dbraw/zinc/17/99/29/556179929.db2.gz BXHRHPNMMHDNQK-SFHVURJKSA-N 0 0 427.409 3.252 50 30 IGEARN Cc1ccc(C)c(Nc2nc(=NN=Cc3ccccc3[N+](=O)[O-])nc(N3CCOCC3)[nH]2)c1 ZINC000008456346 556185949 /nfs/dbraw/zinc/18/59/49/556185949.db2.gz RBRLQNMMYDEHQF-OEAKJJBVSA-N 0 0 448.487 3.423 50 30 IGEARN Cc1cc(CN2CCN([C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)no1 ZINC000022776889 556239874 /nfs/dbraw/zinc/23/98/74/556239874.db2.gz SCXOSPMEWLWWIT-MRXNPFEDSA-N 0 0 427.574 3.330 50 30 IGEARN CCCOc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000009497321 556295146 /nfs/dbraw/zinc/29/51/46/556295146.db2.gz OQGBDLJSRWLWPS-HSZRJFAPSA-N 0 0 440.540 3.311 50 30 IGEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 ZINC000009575302 556300201 /nfs/dbraw/zinc/30/02/01/556300201.db2.gz MYKHFMBNRGHREZ-KRWDZBQOSA-N 0 0 426.538 3.008 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000028627993 556457330 /nfs/dbraw/zinc/45/73/30/556457330.db2.gz DAOSJZIPIYEFIR-JSVDNDDVSA-N 0 0 435.476 3.473 50 30 IGEARN COC(=O)COc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000030813990 556506427 /nfs/dbraw/zinc/50/64/27/556506427.db2.gz ULFBVXUNNWWBRC-SWNXQHNESA-N 0 0 443.641 3.404 50 30 IGEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O ZINC000032912907 556593525 /nfs/dbraw/zinc/59/35/25/556593525.db2.gz MPMRRABNKQOPRK-VOIUYBSRSA-N 0 0 447.495 3.493 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000016736543 556633563 /nfs/dbraw/zinc/63/35/63/556633563.db2.gz LXQXGAVRELDAKH-ZWPAVUJESA-N 0 0 436.483 3.136 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000011913901 556672733 /nfs/dbraw/zinc/67/27/33/556672733.db2.gz BPJLXYBELWTWCA-FUHWJXTLSA-N 0 0 431.897 3.105 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000017993215 556681244 /nfs/dbraw/zinc/68/12/44/556681244.db2.gz OSHBOUWOCDPGCT-GOSISDBHSA-N 0 0 432.929 3.312 50 30 IGEARN Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1 ZINC000013661684 556707803 /nfs/dbraw/zinc/70/78/03/556707803.db2.gz MCNWGJVARGFLGS-JIPKOMPFSA-N 0 0 437.524 3.349 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] ZINC000019629724 556832062 /nfs/dbraw/zinc/83/20/62/556832062.db2.gz YIZDARRTKYQJSN-NRFANRHFSA-N 0 0 439.512 3.366 50 30 IGEARN COc1ccc(OCc2ccc(/C=N/NS(=O)(=O)c3ccc(OC)cc3OC)o2)cc1 ZINC000019644484 556839217 /nfs/dbraw/zinc/83/92/17/556839217.db2.gz PSCXDJLYLMZPRA-LPYMAVHISA-N 0 0 446.481 3.197 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1 ZINC000019901246 556941978 /nfs/dbraw/zinc/94/19/78/556941978.db2.gz DSTBWVJONDLXBO-LJQANCHMSA-N 0 0 449.320 3.415 50 30 IGEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1 ZINC000019999083 556957406 /nfs/dbraw/zinc/95/74/06/556957406.db2.gz NLNXIPAQRPRLFK-HXUWFJFHSA-N 0 0 426.538 3.275 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020064997 556978158 /nfs/dbraw/zinc/97/81/58/556978158.db2.gz UUFHKFRYLVNXBJ-HXUWFJFHSA-N 0 0 442.537 3.057 50 30 IGEARN CCCCCCCn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097997833 557004396 /nfs/dbraw/zinc/00/43/96/557004396.db2.gz VMMUAMAEJYDSEB-OYKKKHCWSA-N 0 0 441.492 3.138 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c([O-])c1 ZINC000020309598 557007249 /nfs/dbraw/zinc/00/72/49/557007249.db2.gz XWLFBEKVVQBFTB-LJQANCHMSA-N 0 0 430.888 3.194 50 30 IGEARN Cc1ccc(/C=C\S(=O)(=O)NCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1 ZINC000098003838 557012488 /nfs/dbraw/zinc/01/24/88/557012488.db2.gz VUTRQAFFSZIFCE-QBFSEMIESA-N 0 0 436.455 3.072 50 30 IGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1C)CC(=O)N2 ZINC000046074502 557030713 /nfs/dbraw/zinc/03/07/13/557030713.db2.gz WQSJIHPDZJGPFN-NSHDSACASA-N 0 0 449.330 3.183 50 30 IGEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NC[C@H]1CCCO1 ZINC000046129803 557039540 /nfs/dbraw/zinc/03/95/40/557039540.db2.gz XFWOXUDADIDRJP-OAHLLOKOSA-N 0 0 431.876 3.454 50 30 IGEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(C)c1)NCCN1CCOCC1 ZINC000046133858 557040401 /nfs/dbraw/zinc/04/04/01/557040401.db2.gz CZPAIZZLXCWWSV-UHFFFAOYSA-N 0 0 444.963 3.496 50 30 IGEARN COC(=O)c1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3Cl)C2=O)cc1 ZINC000113481508 557110838 /nfs/dbraw/zinc/11/08/38/557110838.db2.gz AKZIFFFXAHDRRZ-INIZCTEOSA-N 0 0 442.884 3.441 50 30 IGEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCOc1ccccc1)c1ccccc1 ZINC000585158450 557119537 /nfs/dbraw/zinc/11/95/37/557119537.db2.gz WFNNZAWCYURTKH-WGOQTCKBSA-N 0 0 432.484 3.141 50 30 IGEARN N#Cc1ccc(CSc2nc(CC(=O)NCCc3c[nH]c4ccccc34)cc(=O)[nH]2)cc1 ZINC000023243241 557121851 /nfs/dbraw/zinc/12/18/51/557121851.db2.gz PQWNWEHZTYJIGQ-UHFFFAOYSA-N 0 0 443.532 3.317 50 30 IGEARN C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002776234 557131738 /nfs/dbraw/zinc/13/17/38/557131738.db2.gz FSPKXLKYQUWLIA-OAHLLOKOSA-N 0 0 425.279 3.253 50 30 IGEARN CCOc1cc(C=NNC(N)=N[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000006507715 557156083 /nfs/dbraw/zinc/15/60/83/557156083.db2.gz JBGQCKVDQCKNKX-ZVBGSRNCSA-N 0 0 426.260 3.401 50 30 IGEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100874455 557196717 /nfs/dbraw/zinc/19/67/17/557196717.db2.gz CCXSDCXCXCWDRH-MRCUWXFGSA-N 0 0 432.523 3.051 50 30 IGEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(-c2ccccc2)cc1 ZINC000100875527 557197298 /nfs/dbraw/zinc/19/72/98/557197298.db2.gz OLFPMBVQWGETEM-BZZOAKBMSA-N 0 0 447.541 3.392 50 30 IGEARN COCCCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100895795 557199324 /nfs/dbraw/zinc/19/93/24/557199324.db2.gz FYWOFRNGMQDJBX-LRXSNBMBSA-N 0 0 446.550 3.393 50 30 IGEARN N#Cc1nc(CN2CCN(c3ccccc3)CC2)oc1N1CCN(c2ccccc2)CC1 ZINC000072238623 557204040 /nfs/dbraw/zinc/20/40/40/557204040.db2.gz TWJOVIMJVDQJCA-UHFFFAOYSA-N 0 0 428.540 3.195 50 30 IGEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 ZINC000010787314 557224614 /nfs/dbraw/zinc/22/46/14/557224614.db2.gz DXNPLANZWZDFBE-UHFFFAOYSA-N 0 0 440.496 3.294 50 30 IGEARN CCO[C@H]1C2C(=O)C(=C(C)COC(C)=O)C(=O)C(=O)C2[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000100058612 557239126 /nfs/dbraw/zinc/23/91/26/557239126.db2.gz LOWYEKXVYIFGTR-YDAARIHQSA-N 0 0 434.529 3.058 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=NCCCO)Nc3ccccc3)C2=O)cc1 ZINC000100064725 557239224 /nfs/dbraw/zinc/23/92/24/557239224.db2.gz HWOSMLDWQWQUEA-LJQANCHMSA-N 0 0 427.526 3.110 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000018251788 557254367 /nfs/dbraw/zinc/25/43/67/557254367.db2.gz VRQVENFYQRODFU-VARNECKGSA-N 0 0 446.569 3.446 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3ccc(OC)cc3)[C@H]2C1=O ZINC000101232462 557264047 /nfs/dbraw/zinc/26/40/47/557264047.db2.gz ZLOWCUJLNZQMBH-WZYRSQIMSA-N 0 0 428.488 3.339 50 30 IGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314249 557272793 /nfs/dbraw/zinc/27/27/93/557272793.db2.gz FEDYFLLBGGSUMK-SJYAKKJOSA-N 0 0 432.542 3.056 50 30 IGEARN N=C(NN=Cc1ccccc1O)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102104298 557312429 /nfs/dbraw/zinc/31/24/29/557312429.db2.gz FMQJGTYUYIEKGC-SBUZPKSBSA-N 0 0 447.314 3.078 50 30 IGEARN C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000002879592 557313031 /nfs/dbraw/zinc/31/30/31/557313031.db2.gz NHCKWIUSZNLLNO-UHFFFAOYSA-N 0 0 445.545 3.368 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000102551049 557358381 /nfs/dbraw/zinc/35/83/81/557358381.db2.gz HUXGIVNZBDYOCV-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000102669585 557362839 /nfs/dbraw/zinc/36/28/39/557362839.db2.gz WLOFSCXKPNRHFK-DGACYOFESA-N 0 0 442.606 3.349 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000102674809 557363144 /nfs/dbraw/zinc/36/31/44/557363144.db2.gz PAJRKAGTNUDLCR-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102644123 557363669 /nfs/dbraw/zinc/36/36/69/557363669.db2.gz AOBVSKMORSBCRR-QVRGASTFSA-N 0 0 427.478 3.135 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)c(OC)c1 ZINC000102746506 557378368 /nfs/dbraw/zinc/37/83/68/557378368.db2.gz AWIRZBYWBJHNGP-MRJHHRETSA-N 0 0 442.487 3.216 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000102876302 557395597 /nfs/dbraw/zinc/39/55/97/557395597.db2.gz LZOCGVFNTKVOSD-NHFXJNLRSA-N 0 0 444.890 3.233 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000102896053 557406280 /nfs/dbraw/zinc/40/62/80/557406280.db2.gz AOIAZCLOKPMARI-HOGKFDNTSA-N 0 0 439.508 3.078 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1 ZINC000102881468 557407768 /nfs/dbraw/zinc/40/77/68/557407768.db2.gz NYYQSEILCSGWPM-MRJHHRETSA-N 0 0 436.464 3.170 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1OC ZINC000102881618 557408077 /nfs/dbraw/zinc/40/80/77/557408077.db2.gz QFVPGFVDWZXEDT-WOOAAIBNSA-N 0 0 431.872 3.161 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102882896 557408359 /nfs/dbraw/zinc/40/83/59/557408359.db2.gz PLELJHUFMONTLN-HOGKFDNTSA-N 0 0 446.459 3.426 50 30 IGEARN CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000103710008 557441160 /nfs/dbraw/zinc/44/11/60/557441160.db2.gz YDXSSVXWMQKUKR-BIXZQSIESA-N 0 0 432.523 3.385 50 30 IGEARN CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000104920246 557465836 /nfs/dbraw/zinc/46/58/36/557465836.db2.gz SEWOZFPQDDRTQX-QPPBQGQZSA-N 0 0 447.539 3.496 50 30 IGEARN CCN(C[C@@H](C)C#N)C(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1OC ZINC000225726306 557769377 /nfs/dbraw/zinc/76/93/77/557769377.db2.gz RTMPXWHONZJNMH-AZUAARDMSA-N 0 0 444.576 3.297 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1 ZINC000239310498 557843955 /nfs/dbraw/zinc/84/39/55/557843955.db2.gz IMORRHUVPGWUQI-YHJVDBJQSA-N 0 0 427.497 3.260 50 30 IGEARN C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CCN(C(=O)c1cccnc1)CC2 ZINC000015002025 557845313 /nfs/dbraw/zinc/84/53/13/557845313.db2.gz BDMPMVHIBUFFDM-PKTZIBPZSA-N 0 0 431.536 3.408 50 30 IGEARN C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1 ZINC000004196589 562942622 /nfs/dbraw/zinc/94/26/22/562942622.db2.gz AEOYDZOBAHWZDT-UHFFFAOYSA-N 0 0 443.573 3.195 50 30 IGEARN N#Cc1ccccc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000008880747 562965680 /nfs/dbraw/zinc/96/56/80/562965680.db2.gz VEQFWHOJYUAFEX-UHFFFAOYSA-N 0 0 425.872 3.246 50 30 IGEARN Cc1ccc(NC(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1C ZINC000009860607 562977611 /nfs/dbraw/zinc/97/76/11/562977611.db2.gz AHDQRZZYCSMPLS-RTBURBONSA-N 0 0 429.567 3.354 50 30 IGEARN COc1ccc(Cn2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1 ZINC000000937433 568638960 /nfs/dbraw/zinc/63/89/60/568638960.db2.gz VQAFUXYZINLELT-UHFFFAOYSA-N 0 0 434.463 3.367 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)cc1 ZINC000000944380 568641414 /nfs/dbraw/zinc/64/14/14/568641414.db2.gz VQFOAXMKNKZUEL-FQEVSTJZSA-N 0 0 428.452 3.254 50 30 IGEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(F)cc1F ZINC000000998871 568649593 /nfs/dbraw/zinc/64/95/93/568649593.db2.gz IVCQHTTVNQJCOR-UHFFFAOYSA-N 0 0 441.467 3.266 50 30 IGEARN C[C@H]1CCc2c(sc3nc(CN4CCOCC4)n(Cc4ccc(C#N)cc4)c(=O)c23)C1 ZINC000025394940 568656317 /nfs/dbraw/zinc/65/63/17/568656317.db2.gz QMOAKWDHMYJXID-INIZCTEOSA-N 0 0 434.565 3.335 50 30 IGEARN N#Cc1ccc(F)c(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1 ZINC000031586191 568740644 /nfs/dbraw/zinc/74/06/44/568740644.db2.gz QAKVDFHEGWFCQD-UHFFFAOYSA-N 0 0 444.351 3.028 50 30 IGEARN C=CCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccccc2)CCCC1 ZINC000003270881 568744653 /nfs/dbraw/zinc/74/46/53/568744653.db2.gz VOTHLFPANHVUNH-UHFFFAOYSA-N 0 0 431.492 3.249 50 30 IGEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1N=Cc1cccc(O)c1 ZINC000334158243 568750875 /nfs/dbraw/zinc/75/08/75/568750875.db2.gz AUAYORWHYQGMOD-ROQIVCHKSA-N 0 0 449.517 3.431 50 30 IGEARN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1O ZINC000008815735 568816834 /nfs/dbraw/zinc/81/68/34/568816834.db2.gz OIEUQZMJKRCCOB-XDHOZWIPSA-N 0 0 435.480 3.359 50 30 IGEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3CC)cc2)C1 ZINC000009233570 568818242 /nfs/dbraw/zinc/81/82/42/568818242.db2.gz DLBWEWRWBMOLRG-LJQANCHMSA-N 0 0 435.524 3.230 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@H]3[C@H]2C1=O ZINC000013732178 568824066 /nfs/dbraw/zinc/82/40/66/568824066.db2.gz ZLOWCUJLNZQMBH-AFXVXQJMSA-N 0 0 428.488 3.339 50 30 IGEARN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@@H]2C(=O)c1ccc(OC)cc1 ZINC000013732183 568824228 /nfs/dbraw/zinc/82/42/28/568824228.db2.gz ZLOWCUJLNZQMBH-ODAXIHTASA-N 0 0 428.488 3.339 50 30 IGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923909 568855487 /nfs/dbraw/zinc/85/54/87/568855487.db2.gz DZYNDFAGIGOXCH-IBGZPJMESA-N 0 0 432.498 3.465 50 30 IGEARN C=CCOc1ccc(/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)cc1OC ZINC000020356501 568855895 /nfs/dbraw/zinc/85/58/95/568855895.db2.gz BMEHMCURFJULNT-KBWOJULQSA-N 0 0 425.514 3.323 50 30 IGEARN C=CCOc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 ZINC000030940629 568865709 /nfs/dbraw/zinc/86/57/09/568865709.db2.gz RCPZQXLEXMEAML-IBGZPJMESA-N 0 0 436.917 3.461 50 30 IGEARN CN(CC(=O)N[C@@H](c1cccs1)c1ccccc1)S(=O)(=O)c1ccccc1C#N ZINC000013021422 568902328 /nfs/dbraw/zinc/90/23/28/568902328.db2.gz YIXZOPCVXYFHBT-OAQYLSRUSA-N 0 0 425.535 3.146 50 30 IGEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000001889278 568917584 /nfs/dbraw/zinc/91/75/84/568917584.db2.gz LUSOPEZTOTWWFJ-HNENSFHCSA-N 0 0 435.436 3.427 50 30 IGEARN CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681931 568992753 /nfs/dbraw/zinc/99/27/53/568992753.db2.gz XQKVECVBYSKLMO-REWPJTCUSA-N 0 0 433.512 3.106 50 30 IGEARN C=C(C)CN1CCN(c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000169694760 569076647 /nfs/dbraw/zinc/07/66/47/569076647.db2.gz NYOXDSCOBHSMEA-UHOSZYNNSA-N 0 0 426.517 3.219 50 30 IGEARN C[C@H](C(=O)Nc1cc(F)ccc1F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000036393330 569098441 /nfs/dbraw/zinc/09/84/41/569098441.db2.gz YDTPPCBGDXPHJZ-CYBMUJFWSA-N 0 0 427.411 3.234 50 30 IGEARN N#Cc1ccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCC3)no2)c(F)c1 ZINC000065076001 569099174 /nfs/dbraw/zinc/09/91/74/569099174.db2.gz HYPIJGVCVOZVEH-UHFFFAOYSA-N 0 0 431.431 3.172 50 30 IGEARN C[C@@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(C#N)cc3)cc2NC1=O ZINC000065078303 569100479 /nfs/dbraw/zinc/10/04/79/569100479.db2.gz GYEPHGJJSCTDJT-CYBMUJFWSA-N 0 0 429.523 3.041 50 30 IGEARN Cn1cc2c(n1)n(CCC(=O)Nc1sc3c(c1C#N)CCC3)c(=O)cc2C(F)(F)F ZINC000036621585 569125955 /nfs/dbraw/zinc/12/59/55/569125955.db2.gz NRZWMPLWVWZDCG-UHFFFAOYSA-N 0 0 435.431 3.204 50 30 IGEARN N#Cc1ccc(Oc2cccc(C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000089780726 569162919 /nfs/dbraw/zinc/16/29/19/569162919.db2.gz KCFNUDYTRSCOML-FCHUYYIVSA-N 0 0 433.420 3.083 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1 ZINC000017028431 569171224 /nfs/dbraw/zinc/17/12/24/569171224.db2.gz HCDREEOXJUVYLF-MRXNPFEDSA-N 0 0 435.867 3.001 50 30 IGEARN C[C@H]1CCCC(N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1 ZINC000017248594 569176282 /nfs/dbraw/zinc/17/62/82/569176282.db2.gz VOAZSGCBRGLDEG-ALKCUFCVSA-N 0 0 428.924 3.113 50 30 IGEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(OC)cc1 ZINC000252675746 569210241 /nfs/dbraw/zinc/21/02/41/569210241.db2.gz UYFYSKNUXOSZQG-UHFFFAOYSA-N 0 0 441.491 3.379 50 30 IGEARN O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000048524125 569257970 /nfs/dbraw/zinc/25/79/70/569257970.db2.gz QIXLPVSBOWISLA-UHFFFAOYSA-N 0 0 432.797 3.318 50 30 IGEARN C=CCNC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002290602 569267891 /nfs/dbraw/zinc/26/78/91/569267891.db2.gz TYPKMNKPIHNNNG-UHFFFAOYSA-N 0 0 431.496 3.342 50 30 IGEARN CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009582743 569297317 /nfs/dbraw/zinc/29/73/17/569297317.db2.gz WONIIYFHLJTMKI-UHFFFAOYSA-N 0 0 437.500 3.256 50 30 IGEARN Cn1nc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c2ccccc2c1=O ZINC000009576302 569297318 /nfs/dbraw/zinc/29/73/18/569297318.db2.gz OIYBPGRBVRIJPO-UHFFFAOYSA-N 0 0 434.506 3.201 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 ZINC000010588424 569300604 /nfs/dbraw/zinc/30/06/04/569300604.db2.gz IDCZQLUGVNJIDE-QFIPXVFZSA-N 0 0 427.460 3.081 50 30 IGEARN Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1 ZINC000002414391 569301315 /nfs/dbraw/zinc/30/13/15/569301315.db2.gz YHMAFOBSSPFWOB-NRFANRHFSA-N 0 0 435.553 3.037 50 30 IGEARN CC(C)C[C@@H](Cc1cccc(Br)c1)C(=O)NCCNS(=O)(=O)N(C)C ZINC000328592057 569317211 /nfs/dbraw/zinc/31/72/11/569317211.db2.gz STRURJFUNMXPPQ-HNNXBMFYSA-N 0 0 434.400 3.006 50 30 IGEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnnn2C2CC2)c1C#N ZINC000013112635 569310149 /nfs/dbraw/zinc/31/01/49/569310149.db2.gz PDGFMICDOZCJKQ-UHFFFAOYSA-N 0 0 425.493 3.216 50 30 IGEARN COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1OC(C)=O ZINC000019849402 569330351 /nfs/dbraw/zinc/33/03/51/569330351.db2.gz WQXTXVXCHLDQLK-UHFFFAOYSA-N 0 0 425.529 3.398 50 30 IGEARN CCOC(=O)[C@@]1(C(F)(F)F)N=C(NC(=N)Nc2ccccc2)OC(c2ccccc2)=N1 ZINC000020069549 569333284 /nfs/dbraw/zinc/33/32/84/569333284.db2.gz YFSPBKYWYCQTRL-IBGZPJMESA-N 0 0 433.390 3.068 50 30 IGEARN COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CC[NH+](C)C ZINC000020309170 569359632 /nfs/dbraw/zinc/35/96/32/569359632.db2.gz ZTQLNSKCYQJULF-LJQANCHMSA-N 0 0 430.888 3.194 50 30 IGEARN CCOC(=O)c1nn(-c2ccc(F)cc2)cc1[C@H]1c2sc(=O)[nH]c2SC[C@H]1C#N ZINC000096306063 569392159 /nfs/dbraw/zinc/39/21/59/569392159.db2.gz WXYWWVPENJFYDO-YGRLFVJLSA-N 0 0 430.486 3.315 50 30 IGEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCC)cc4)nn3c2=O)cc1OC ZINC000002508908 569406477 /nfs/dbraw/zinc/40/64/77/569406477.db2.gz UUKQXQKQWIPIJC-ZHZULCJRSA-N 0 0 435.505 3.338 50 30 IGEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)CC(=O)NC(C)(C)C ZINC000028637276 569415866 /nfs/dbraw/zinc/41/58/66/569415866.db2.gz APUXJGOJGFERGS-UHFFFAOYSA-N 0 0 439.560 3.150 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3nn(C)cc3I)sc2C1 ZINC000002781044 569421060 /nfs/dbraw/zinc/42/10/60/569421060.db2.gz AKBRYXKFWQIZEF-QMMMGPOBSA-N 0 0 426.283 3.335 50 30 IGEARN N#CCCN(C(=O)COC(=O)c1ccc(I)cc1)c1ccccc1 ZINC000003287537 569444189 /nfs/dbraw/zinc/44/41/89/569444189.db2.gz NLSHOGMTDNPYSI-UHFFFAOYSA-N 0 0 434.233 3.395 50 30 IGEARN CCN1C(=O)C(Cc2ccc(C#N)cc2)(Cc2ccc(C#N)cc2)C(=O)N(CC)C1=S ZINC000003298804 569444904 /nfs/dbraw/zinc/44/49/04/569444904.db2.gz SCEILHPTZJCLJU-UHFFFAOYSA-N 0 0 430.533 3.197 50 30 IGEARN COC(=O)CC(c1coc2ccc(OC)cc2c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217601255 569449720 /nfs/dbraw/zinc/44/97/20/569449720.db2.gz AMBLMWRYLPVALX-HNNXBMFYSA-N 0 0 434.400 3.340 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)sc2C1 ZINC000003417134 569450246 /nfs/dbraw/zinc/45/02/46/569450246.db2.gz VCXWODCWVFJZMI-ZLOXQWCVSA-N 0 0 434.521 3.077 50 30 IGEARN COc1ccc(/C=N/OCc2nc3ccccc3c(=O)n2/N=C/c2ccc(O)cc2O)cc1 ZINC000003614149 569455002 /nfs/dbraw/zinc/45/50/02/569455002.db2.gz DOGCCPCXUDWKAI-FBCBFZTJSA-N 0 0 444.447 3.249 50 30 IGEARN N#CCCN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000032072159 569459252 /nfs/dbraw/zinc/45/92/52/569459252.db2.gz DXMSSGUHLDQLJT-JOCHJYFZSA-N 0 0 431.496 3.077 50 30 IGEARN Cc1ccc(C(=O)C/C=N/OCC(=O)Nc2ccc(I)cn2)cc1 ZINC000008855449 569479659 /nfs/dbraw/zinc/47/96/59/569479659.db2.gz IIJSFSFKCTWCME-AWQFTUOYSA-N 0 0 437.237 3.209 50 30 IGEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(N3CCCC3)n2)cc1 ZINC000008872741 569480976 /nfs/dbraw/zinc/48/09/76/569480976.db2.gz WPNNLNVEILICRN-FYJGNVAPSA-N 0 0 449.431 3.478 50 30 IGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000008964631 569491255 /nfs/dbraw/zinc/49/12/55/569491255.db2.gz ZEWZPYNKPVCLLK-HXUWFJFHSA-N 0 0 425.437 3.370 50 30 IGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009007792 569496174 /nfs/dbraw/zinc/49/61/74/569496174.db2.gz ZSUNUCCVMQFHFT-ZHHPLPSFSA-N 0 0 448.519 3.005 50 30 IGEARN C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc(C#N)cc1 ZINC000009011406 569496474 /nfs/dbraw/zinc/49/64/74/569496474.db2.gz SBKOZYBXPSOXHC-CQSZACIVSA-N 0 0 443.415 3.131 50 30 IGEARN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000009042036 569497728 /nfs/dbraw/zinc/49/77/28/569497728.db2.gz MAMKWZAUMUCZPL-FQEVSTJZSA-N 0 0 436.487 3.230 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000009236544 569514120 /nfs/dbraw/zinc/51/41/20/569514120.db2.gz JWTOCYVSBFDTRW-JBCNATCCSA-N 0 0 440.927 3.484 50 30 IGEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1 ZINC000009309982 569521725 /nfs/dbraw/zinc/52/17/25/569521725.db2.gz OOSGELHFLUTYGI-LJQANCHMSA-N 0 0 449.555 3.465 50 30 IGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000009447144 569535989 /nfs/dbraw/zinc/53/59/89/569535989.db2.gz YSKYGXACGDRDLS-MMCXBBQTSA-N 0 0 438.590 3.436 50 30 IGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(CC)cc2)cc1 ZINC000009459045 569536778 /nfs/dbraw/zinc/53/67/78/569536778.db2.gz VBKISNPDVHUWBM-QFIPXVFZSA-N 0 0 439.508 3.235 50 30 IGEARN N#CCCn1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc21 ZINC000009470955 569538925 /nfs/dbraw/zinc/53/89/25/569538925.db2.gz IFJXSTPWALMIKB-OAQYLSRUSA-N 0 0 439.475 3.382 50 30 IGEARN CC1CCC(C#N)(N(C)C(=O)COC(=O)c2ccc(CSc3nc[nH]n3)cc2)CC1 ZINC000009493083 569540708 /nfs/dbraw/zinc/54/07/08/569540708.db2.gz VXPMPOXEUXVSSI-UHFFFAOYSA-N 0 0 427.530 3.185 50 30 IGEARN C[C@@H](C(=O)Nc1sccc1C#N)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009578746 569548393 /nfs/dbraw/zinc/54/83/93/569548393.db2.gz WJTSCJCKWUWIIV-ZDUSSCGKSA-N 0 0 426.498 3.026 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1 ZINC000009579789 569548558 /nfs/dbraw/zinc/54/85/58/569548558.db2.gz PPKUJTPEJZWDCA-ZSBAHVMLSA-N 0 0 428.535 3.490 50 30 IGEARN COc1cccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009579708 569548599 /nfs/dbraw/zinc/54/85/99/569548599.db2.gz MONGMCCYJHQDFN-MFHOCOOASA-N 0 0 444.578 3.320 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000009580669 569548839 /nfs/dbraw/zinc/54/88/39/569548839.db2.gz OWBYZUAUCLBKAD-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000009599549 569551266 /nfs/dbraw/zinc/55/12/66/569551266.db2.gz QRJUOCNYRGLMIX-OAHLLOKOSA-N 0 0 445.566 3.160 50 30 IGEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc3n2CCCCC3)c1C#N ZINC000009647708 569556463 /nfs/dbraw/zinc/55/64/63/569556463.db2.gz HSJSIHSWPPTFTK-MRXNPFEDSA-N 0 0 428.562 3.204 50 30 IGEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nnc1-c1cccnc1 ZINC000010196329 569578902 /nfs/dbraw/zinc/57/89/02/569578902.db2.gz OMERMOOKYRFNSQ-HNNXBMFYSA-N 0 0 437.525 3.267 50 30 IGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1 ZINC000065365200 518329972 /nfs/dbraw/zinc/32/99/72/518329972.db2.gz FZNWOGBVROEUKN-LJQANCHMSA-N 0 0 428.496 3.057 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009488414 518423995 /nfs/dbraw/zinc/42/39/95/518423995.db2.gz XWWZNORSVQBVRM-RXUIDFICSA-N 0 0 442.562 3.123 50 30 IGEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](CCSC)C(=O)OC)c(=O)oc2c1 ZINC000062001454 518617146 /nfs/dbraw/zinc/61/71/46/518617146.db2.gz PTLARULYRFCPPR-IBGZPJMESA-N 0 0 447.553 3.400 50 30 IGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)cc1F ZINC000012748964 518690851 /nfs/dbraw/zinc/69/08/51/518690851.db2.gz OXKCMLUBFZNAEC-NRFANRHFSA-N 0 0 429.536 3.038 50 30 IGEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)S(=O)(=O)c1ccccc1 ZINC000036003857 518760100 /nfs/dbraw/zinc/76/01/00/518760100.db2.gz HXKOHFFQDKUASU-UHFFFAOYSA-N 0 0 432.542 3.361 50 30 IGEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000035834857 518856080 /nfs/dbraw/zinc/85/60/80/518856080.db2.gz VOIHUNWWFQRJFD-JOCHJYFZSA-N 0 0 437.471 3.392 50 30 IGEARN C=CCN1c2ccccc2[C@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2C[C@H]1CCCO1 ZINC000009431985 518879363 /nfs/dbraw/zinc/87/93/63/518879363.db2.gz QCZAAXOJSXQNJL-AKJBCIBTSA-N 0 0 442.471 3.204 50 30 IGEARN C=CCOC[C@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccccc2Cl)CC1 ZINC000036340219 518995411 /nfs/dbraw/zinc/99/54/11/518995411.db2.gz QUJWPTNGTBIIOW-HXUWFJFHSA-N 0 0 430.980 3.023 50 30 IGEARN CC(C)(C)c1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)CS2)cc1 ZINC000002060003 519044988 /nfs/dbraw/zinc/04/49/88/519044988.db2.gz LGOCSPLHZRDJNF-CIAFOILYSA-N 0 0 431.539 3.305 50 30 IGEARN C=CCc1cc(CNC(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cc(OC)c1OC ZINC000065064140 519132967 /nfs/dbraw/zinc/13/29/67/519132967.db2.gz SUEPNBCQUIRGKB-CALCHBBNSA-N 0 0 425.529 3.371 50 30 IGEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CC[C@H](COC)C3)nc2c1=O ZINC000072426995 519149743 /nfs/dbraw/zinc/14/97/43/519149743.db2.gz DQPFYHUTYMGRKC-HNNXBMFYSA-N 0 0 426.904 3.111 50 30 IGEARN C=CCn1c(C(=O)NCCc2ccc(C)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561464 519166094 /nfs/dbraw/zinc/16/60/94/519166094.db2.gz RICDAWZBPYKUBG-UHFFFAOYSA-N 0 0 425.554 3.359 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccco1 ZINC000072191747 519226892 /nfs/dbraw/zinc/22/68/92/519226892.db2.gz VXQQGCLCAYAUMT-LBPRGKRZSA-N 0 0 446.558 3.352 50 30 IGEARN C=CCn1c(SCCN2C(=O)CS/C2=C\C(=O)OCC)nnc1-c1ccccc1 ZINC000013165054 519236080 /nfs/dbraw/zinc/23/60/80/519236080.db2.gz FKKQYTYELCBTMW-LGMDPLHJSA-N 0 0 430.555 3.203 50 30 IGEARN C=CCn1c(SCc2cc(=O)n3nc(C)sc3n2)nnc1-c1ccccc1OC ZINC000040119299 519237482 /nfs/dbraw/zinc/23/74/82/519237482.db2.gz XKYSOJLLYHXITI-UHFFFAOYSA-N 0 0 426.527 3.205 50 30 IGEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(O)cc2)c1C ZINC000064813816 519268663 /nfs/dbraw/zinc/26/86/63/519268663.db2.gz UBXCDGICJXCBOT-UHFFFAOYSA-N 0 0 429.480 3.248 50 30 IGEARN CC(=O)CC(=CC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F)N1CCOCC1 ZINC000012363971 519353713 /nfs/dbraw/zinc/35/37/13/519353713.db2.gz WEFRNYHTSDMPOB-PTNGSMBKSA-N 0 0 438.368 3.475 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F ZINC000019643343 519974223 /nfs/dbraw/zinc/97/42/23/519974223.db2.gz WLEWLUMILDYFEY-CYFNAFFESA-N 0 0 445.487 3.018 50 30 IGEARN CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)CC1 ZINC000035372025 520555535 /nfs/dbraw/zinc/55/55/35/520555535.db2.gz QSNKVZQIDQWLII-UHFFFAOYSA-N 0 0 434.540 3.433 50 30 IGEARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2c3ccccc3c(C#N)cc2=O)c1 ZINC000328593534 520818550 /nfs/dbraw/zinc/81/85/50/520818550.db2.gz GDLGJOXKYWCRGT-UHFFFAOYSA-N 0 0 438.509 3.192 50 30 IGEARN COc1cc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)o2)cc(OC)c1OC ZINC000013112234 521910015 /nfs/dbraw/zinc/91/00/15/521910015.db2.gz QVCXZHQQIOSABX-UHFFFAOYSA-N 0 0 432.502 3.197 50 30 IGEARN COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000012631379 521940468 /nfs/dbraw/zinc/94/04/68/521940468.db2.gz PTPPIKDNDLICAT-KTVWJZFRSA-N 0 0 427.482 3.072 50 30 IGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCC(CCC(N)=O)CC3)c2)c1 ZINC000095454916 522191928 /nfs/dbraw/zinc/19/19/28/522191928.db2.gz GLJVCKRCVOLDSP-UHFFFAOYSA-N 0 0 433.508 3.382 50 30 IGEARN COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000017101282 522270085 /nfs/dbraw/zinc/27/00/85/522270085.db2.gz CDWMOKVIGZULOL-XDJZYPBNSA-N 0 0 437.451 3.223 50 30 IGEARN COC[C@H](C)n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000013135031 522665107 /nfs/dbraw/zinc/66/51/07/522665107.db2.gz WDWMRXOCCQTQMK-JKSUJKDBSA-N 0 0 428.558 3.427 50 30 IGEARN COC(=O)/C=C1\S/C(=N\Cc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000101661750 522741220 /nfs/dbraw/zinc/74/12/20/522741220.db2.gz YZKZDXNDRAJRGH-WXUMLGSOSA-N 0 0 426.494 3.392 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1C ZINC000102803342 523373733 /nfs/dbraw/zinc/37/37/33/523373733.db2.gz HQENQDMUCJNWOJ-MRJHHRETSA-N 0 0 432.480 3.107 50 30 IGEARN COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)NC(C)(C)C)[nH]1 ZINC000020467943 523491038 /nfs/dbraw/zinc/49/10/38/523491038.db2.gz PYKWDPOTLBNKRH-QGMBQPNBSA-N 0 0 441.355 3.029 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1 ZINC000239310497 523666605 /nfs/dbraw/zinc/66/66/05/523666605.db2.gz IMORRHUVPGWUQI-ORPRQENYSA-N 0 0 427.497 3.260 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC ZINC000102722227 523790059 /nfs/dbraw/zinc/79/00/59/523790059.db2.gz CCOWZJPHOXMIGC-JBCNATCCSA-N 0 0 441.480 3.089 50 30 IGEARN CN1CCCCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cn3ccccc3n2)cc1 ZINC000058173744 523791666 /nfs/dbraw/zinc/79/16/66/523791666.db2.gz KZFXFURNRUVETQ-HIXSDJFHSA-N 0 0 425.514 3.180 50 30 IGEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000169693391 524008343 /nfs/dbraw/zinc/00/83/43/524008343.db2.gz LWPJFHKWOYSMKW-STJTYLQHSA-N 0 0 427.497 3.347 50 30 IGEARN COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894483 524018094 /nfs/dbraw/zinc/01/80/94/524018094.db2.gz QIWFPZMUFVXVJK-ZPTLURPKSA-N 0 0 436.599 3.263 50 30 IGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O ZINC000105813024 524035394 /nfs/dbraw/zinc/03/53/94/524035394.db2.gz ZTUPMSSGSBYUPI-DPUDNOKTSA-N 0 0 431.492 3.097 50 30 IGEARN Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000008721490 524218087 /nfs/dbraw/zinc/21/80/87/524218087.db2.gz BZIKEBJCDXJHIC-INIZCTEOSA-N 0 0 444.582 3.474 50 30 IGEARN COc1ccccc1/N=C(/NC(=O)c1ccc(F)c(Cl)c1)N1CCN(C(C)=O)CC1 ZINC000040451017 524328772 /nfs/dbraw/zinc/32/87/72/524328772.db2.gz ZKJDTDCBRCNOAK-UHFFFAOYSA-N 0 0 432.883 3.069 50 30 IGEARN COc1ccccc1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1 ZINC000012608880 524329006 /nfs/dbraw/zinc/32/90/06/524329006.db2.gz LUTIMIMOQNGJFG-ZDUSSCGKSA-N 0 0 430.555 3.134 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCCc3cccs3)cc2)c(=O)c1C#N ZINC000021354591 524511593 /nfs/dbraw/zinc/51/15/93/524511593.db2.gz XZAAWWHKTCELDS-UHFFFAOYSA-N 0 0 434.521 3.010 50 30 IGEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102861879 524889951 /nfs/dbraw/zinc/88/99/51/524889951.db2.gz BMKDIAQJIDESOQ-GDINMXIOSA-N 0 0 429.494 3.366 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccc(F)c3)C2)cc1OC ZINC000018200697 525399318 /nfs/dbraw/zinc/39/93/18/525399318.db2.gz DYCIVBNLVWBJBW-SPLOXXLWSA-N 0 0 435.459 3.432 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)ccc2O1 ZINC000095346182 525516956 /nfs/dbraw/zinc/51/69/56/525516956.db2.gz XEYQQLDFDXCYJJ-VFNWGFHPSA-N 0 0 433.464 3.468 50 30 IGEARN CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000021461358 525550889 /nfs/dbraw/zinc/55/08/89/525550889.db2.gz LXMNXHYXVVTRLF-OXJNMPFZSA-N 0 0 439.537 3.289 50 30 IGEARN Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000012888181 525560957 /nfs/dbraw/zinc/56/09/57/525560957.db2.gz XFUSYMFPFRTCMU-UHFFFAOYSA-N 0 0 436.455 3.236 50 30 IGEARN CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000021461361 525590804 /nfs/dbraw/zinc/59/08/04/525590804.db2.gz LXMNXHYXVVTRLF-UZLBHIALSA-N 0 0 439.537 3.289 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000085412697 525781772 /nfs/dbraw/zinc/78/17/72/525781772.db2.gz IPQJFEYXQULYNQ-UWJYYQICSA-N 0 0 437.448 3.181 50 30 IGEARN Cc1c2c(cc3c1OCN([C@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C/c1ccccc1F)O2 ZINC000054333114 525933331 /nfs/dbraw/zinc/93/33/31/525933331.db2.gz LUJPZBRHWHANOG-SCPBCGJWSA-N 0 0 429.469 3.089 50 30 IGEARN Cc1cc(=O)[nH]c(NN=C2c3ccccc3N(Cc3ccc(Br)cc3)C2=O)n1 ZINC000020615744 526119297 /nfs/dbraw/zinc/11/92/97/526119297.db2.gz DJUSJIXGUBMBSI-MOHJPFBDSA-N 0 0 438.285 3.204 50 30 IGEARN CSc1cccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000021522252 526136620 /nfs/dbraw/zinc/13/66/20/526136620.db2.gz MLXGLWVIRKDRJL-DLBZAZTESA-N 0 0 433.580 3.150 50 30 IGEARN N#CC1(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)CCCC1 ZINC000009217317 526436761 /nfs/dbraw/zinc/43/67/61/526436761.db2.gz UCEXOLAVSRZRCC-UHFFFAOYSA-N 0 0 448.570 3.047 50 30 IGEARN N#CCC(=O)Nc1ccc(C(=O)OCc2cc3c(cc2Br)OCCO3)cc1 ZINC000021371362 526443842 /nfs/dbraw/zinc/44/38/42/526443842.db2.gz WMIMNBAKRMMYCZ-UHFFFAOYSA-N 0 0 431.242 3.429 50 30 IGEARN N#CCSc1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1 ZINC000009442677 526478557 /nfs/dbraw/zinc/47/85/57/526478557.db2.gz BGEHVWYFTONRHC-UHFFFAOYSA-N 0 0 433.489 3.367 50 30 IGEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000012992764 526497028 /nfs/dbraw/zinc/49/70/28/526497028.db2.gz JSGSIHYWVZOWIQ-SFHVURJKSA-N 0 0 438.322 3.159 50 30 IGEARN N#Cc1c2c(c(N3CCOCC3)nc1SCC(=O)NCCc1ccccc1)CCCC2 ZINC000020573561 526530385 /nfs/dbraw/zinc/53/03/85/526530385.db2.gz VITZNFLALAVNJK-UHFFFAOYSA-N 0 0 436.581 3.120 50 30 IGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000101309558 526604946 /nfs/dbraw/zinc/60/49/46/526604946.db2.gz ZFVGKOYUKPDIAA-PKBLUPHSSA-N 0 0 436.505 3.199 50 30 IGEARN O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)C1=NS(=O)(=O)c1cccs1 ZINC000003308381 526793880 /nfs/dbraw/zinc/79/38/80/526793880.db2.gz YXFGVTLEYQNYOQ-UHFFFAOYSA-N 0 0 439.518 3.091 50 30 IGEARN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000101310879 526951127 /nfs/dbraw/zinc/95/11/27/526951127.db2.gz DWWXGYLQGHMSGU-JROKQLJMSA-N 0 0 436.942 3.020 50 30 IGEARN O=S(=O)(C=Cc1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013042046 527157666 /nfs/dbraw/zinc/15/76/66/527157666.db2.gz FDKYCLZMLPPJJO-FYWRMAATSA-N 0 0 433.555 3.350 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c(C)n1 ZINC000013689966 527223114 /nfs/dbraw/zinc/22/31/14/527223114.db2.gz KZMRLBOOEHSXHU-HXUWFJFHSA-N 0 0 435.459 3.098 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000013557284 527285143 /nfs/dbraw/zinc/28/51/43/527285143.db2.gz ZTRTTYJMSJAMGC-NCUQJHPUSA-N 0 0 448.997 3.222 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(Br)s1 ZINC000034863171 527370942 /nfs/dbraw/zinc/37/09/42/527370942.db2.gz HCIAZTLXRHHMLB-UHFFFAOYSA-N 0 0 428.333 3.234 50 30 IGEARN O=C(C=C1NCCc2cc3c(cc21)OCO3)c1cc(Br)c2c(c1)OCCO2 ZINC000013591299 527652919 /nfs/dbraw/zinc/65/29/19/527652919.db2.gz DZNKQAOZBZWWLV-DHDCSXOGSA-N 0 0 430.254 3.319 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000000987318 555595425 /nfs/dbraw/zinc/59/54/25/555595425.db2.gz KFRPDDQZFMBOHB-OAHLLOKOSA-N 0 0 439.393 3.268 50 30 IGEARN O=S(=O)(N/N=C/c1ccc(O)cc1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001048213 555611861 /nfs/dbraw/zinc/61/18/61/555611861.db2.gz JAIVFDXWBSAYLM-QPJQQBGISA-N 0 0 428.310 3.448 50 30 IGEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001202595 555679121 /nfs/dbraw/zinc/67/91/21/555679121.db2.gz YZLFYHNDNUTHLW-LAUBAEHRSA-N 0 0 425.481 3.163 50 30 IGEARN C=CCn1c(=O)c2c(ncn2CC(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)c1=O ZINC000034693691 555808322 /nfs/dbraw/zinc/80/83/22/555808322.db2.gz MFNDFAMYGIWWCA-UHFFFAOYSA-N 0 0 438.846 3.210 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000002796933 555822786 /nfs/dbraw/zinc/82/27/86/555822786.db2.gz ZKJQWOABIJSRPF-IBGZPJMESA-N 0 0 431.876 3.075 50 30 IGEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(N(C)C)cc3)S2)cc1 ZINC000004087655 555960593 /nfs/dbraw/zinc/96/05/93/555960593.db2.gz WQIAWHLMBZYICI-WQZUMXOESA-N 0 0 439.541 3.102 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000008871757 556230031 /nfs/dbraw/zinc/23/00/31/556230031.db2.gz QAVCBESGSMRITO-LJQANCHMSA-N 0 0 430.888 3.234 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@]12c1ccccc1NC2=O ZINC000008951571 556235770 /nfs/dbraw/zinc/23/57/70/556235770.db2.gz BLNRTFYVKFKKMN-SXBQZSJRSA-N 0 0 448.450 3.180 50 30 IGEARN COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(OC)c(F)c3)S2)cc1 ZINC000013942202 556339247 /nfs/dbraw/zinc/33/92/47/556339247.db2.gz UEEVZRJUSMLLGA-LLXCYVELSA-N 0 0 444.488 3.183 50 30 IGEARN Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022928526 556402993 /nfs/dbraw/zinc/40/29/93/556402993.db2.gz MFSPDQNVIKAMOE-UHFFFAOYSA-N 0 0 448.958 3.368 50 30 IGEARN CN(C)c1ccc(/C=N\NC(=S)SCN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1 ZINC000033347289 556562364 /nfs/dbraw/zinc/56/23/64/556562364.db2.gz CMIXUZVPVQMZSS-BARWYSOVSA-N 0 0 432.615 3.463 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F ZINC000033936480 556570000 /nfs/dbraw/zinc/57/00/00/556570000.db2.gz WLEWLUMILDYFEY-CFSSXQINSA-N 0 0 445.487 3.018 50 30 IGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000016737210 556633975 /nfs/dbraw/zinc/63/39/75/556633975.db2.gz YRPVNMJDDCSNGP-OAQYLSRUSA-N 0 0 425.481 3.445 50 30 IGEARN COc1ccc2cc(C#N)c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2c1 ZINC000013509449 556667090 /nfs/dbraw/zinc/66/70/90/556667090.db2.gz GFADHERFVZGLDM-UHFFFAOYSA-N 0 0 438.534 3.495 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000011913815 556672563 /nfs/dbraw/zinc/67/25/63/556672563.db2.gz SEGVUSWFTVIMEN-RDTXWAMCSA-N 0 0 449.887 3.245 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000011913808 556672617 /nfs/dbraw/zinc/67/26/17/556672617.db2.gz ZIUPZKZIILUHHU-AEFFLSMTSA-N 0 0 449.887 3.245 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000011914281 556673599 /nfs/dbraw/zinc/67/35/99/556673599.db2.gz ZFTKLPCBIZPDIR-CZUORRHYSA-N 0 0 437.926 3.167 50 30 IGEARN C=CCNC(=O)C1CCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)CC1 ZINC000299754925 556687068 /nfs/dbraw/zinc/68/70/68/556687068.db2.gz CJAYSQHWZGBZFW-UHFFFAOYSA-N 0 0 447.535 3.053 50 30 IGEARN CCOC(=O)C1=C(COC(=O)c2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000011150651 556733652 /nfs/dbraw/zinc/73/36/52/556733652.db2.gz HWCGDXLVCFVPRY-IBGZPJMESA-N 0 0 439.855 3.240 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019635739 556835074 /nfs/dbraw/zinc/83/50/74/556835074.db2.gz YVIYASXQOCHWKN-OEPMTFCVSA-N 0 0 442.468 3.161 50 30 IGEARN COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022998679 556841041 /nfs/dbraw/zinc/84/10/41/556841041.db2.gz IXOFDIVATNVQFM-UHFFFAOYSA-N 0 0 436.537 3.464 50 30 IGEARN C=CCn1c(=O)c2ccsc2nc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000032946318 557031326 /nfs/dbraw/zinc/03/13/26/557031326.db2.gz SBXTWBYZNGPEIT-UHFFFAOYSA-N 0 0 440.550 3.267 50 30 IGEARN COc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000046128436 557039084 /nfs/dbraw/zinc/03/90/84/557039084.db2.gz KQJYCURJTPIJJU-UHFFFAOYSA-N 0 0 448.479 3.268 50 30 IGEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Br)cc2)cc1 ZINC000046133706 557040372 /nfs/dbraw/zinc/04/03/72/557040372.db2.gz GKUGXCYJSFURHY-UHFFFAOYSA-N 0 0 445.361 3.288 50 30 IGEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Br)cc2)c1 ZINC000046133691 557040407 /nfs/dbraw/zinc/04/04/07/557040407.db2.gz NLKKOGULXICPET-UHFFFAOYSA-N 0 0 445.361 3.288 50 30 IGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(Cl)ccc2OC)cc1 ZINC000046133894 557040518 /nfs/dbraw/zinc/04/05/18/557040518.db2.gz DBUDYLDSMOBLHZ-UHFFFAOYSA-N 0 0 444.963 3.441 50 30 IGEARN N#Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCC[C@@H]3C(=O)NC3CCCC3)c2)cc1 ZINC000033272264 557051010 /nfs/dbraw/zinc/05/10/10/557051010.db2.gz BNKCIIUHMQTRFC-JOCHJYFZSA-N 0 0 430.508 3.474 50 30 IGEARN N#CCc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000022935212 557052564 /nfs/dbraw/zinc/05/25/64/557052564.db2.gz SFVQUXKJSGQENW-NRFANRHFSA-N 0 0 433.474 3.329 50 30 IGEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000033280346 557062842 /nfs/dbraw/zinc/06/28/42/557062842.db2.gz AOZIOTGDCAUNJA-LJQANCHMSA-N 0 0 447.944 3.048 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000113564009 557117562 /nfs/dbraw/zinc/11/75/62/557117562.db2.gz YNXYHQGBCJUMKP-QGZVFWFLSA-N 0 0 433.493 3.107 50 30 IGEARN Cc1sc(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)nc1-c1ccc(F)cc1 ZINC000024764240 557164900 /nfs/dbraw/zinc/16/49/00/557164900.db2.gz QUWRQPBDDVVOFU-UHFFFAOYSA-N 0 0 444.513 3.389 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100894573 557198990 /nfs/dbraw/zinc/19/89/90/557198990.db2.gz BZGJRUJITMLHKG-MBOBHEEDSA-N 0 0 431.539 3.032 50 30 IGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100910220 557200054 /nfs/dbraw/zinc/20/00/54/557200054.db2.gz OEPSAZYXIQXMBG-VHXPQNKSSA-N 0 0 433.489 3.129 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cc(C)ccc2OC)cc1 ZINC000100129464 557241969 /nfs/dbraw/zinc/24/19/69/557241969.db2.gz XSSVIMXSBSPSIY-WMZOPIPTSA-N 0 0 434.492 3.488 50 30 IGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000018251428 557254349 /nfs/dbraw/zinc/25/43/49/557254349.db2.gz FEDYFLLBGGSUMK-MMCXBBQTSA-N 0 0 432.542 3.056 50 30 IGEARN COc1cc2c(cc1OC)N1CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C1NC2=O ZINC000101238778 557264664 /nfs/dbraw/zinc/26/46/64/557264664.db2.gz WMZSCZGCVQXRFC-UHFFFAOYSA-N 0 0 437.452 3.468 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 ZINC000101288125 557268174 /nfs/dbraw/zinc/26/81/74/557268174.db2.gz LXKXICXJIRWQRC-HOGKFDNTSA-N 0 0 444.491 3.355 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101302957 557271210 /nfs/dbraw/zinc/27/12/10/557271210.db2.gz REPMPITYJPCZMW-SCQYRGFBSA-N 0 0 434.970 3.180 50 30 IGEARN CC1(C)CC2=C(Sc3ccccc3N2)C(O)=C1C(=O)C(=O)Nc1ccccc1C(N)=O ZINC000100721859 557271442 /nfs/dbraw/zinc/27/14/42/557271442.db2.gz OGEBRZPEHYQMBC-QGZVFWFLSA-N 0 0 435.505 3.338 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000101306119 557271876 /nfs/dbraw/zinc/27/18/76/557271876.db2.gz OWBYZUAUCLBKAD-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101928182 557306715 /nfs/dbraw/zinc/30/67/15/557306715.db2.gz KLVMPUVAAIWNCB-NHFXJNLRSA-N 0 0 440.452 3.450 50 30 IGEARN O=C(NC1=C(NCc2ccc3c(c2)OCO3)C(=O)c2ccccc2C1=O)c1cccs1 ZINC000102231852 557315158 /nfs/dbraw/zinc/31/51/58/557315158.db2.gz UGQWUHMZJACERW-UHFFFAOYSA-N 0 0 432.457 3.287 50 30 IGEARN Cc1nn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c(=O)c(C#N)c1C ZINC000014249068 557329381 /nfs/dbraw/zinc/32/93/81/557329381.db2.gz PHBQRSJLETWUMB-IBGZPJMESA-N 0 0 435.871 3.356 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)ccc2O1 ZINC000102549368 557349069 /nfs/dbraw/zinc/34/90/69/557349069.db2.gz DIAXDLJRKHQXKY-JZFJIDBXSA-N 0 0 444.491 3.114 50 30 IGEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCOC ZINC000102699961 557365364 /nfs/dbraw/zinc/36/53/64/557365364.db2.gz QTTUFOQFYGBRSV-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000102680981 557368541 /nfs/dbraw/zinc/36/85/41/557368541.db2.gz ZRGIXEWYGWIAHE-RRQHQGNBSA-N 0 0 448.997 3.222 50 30 IGEARN COc1ccccc1N1/C(=N\C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000102712719 557374070 /nfs/dbraw/zinc/37/40/70/557374070.db2.gz CJZXTCPYFKOKRP-MVYQIASVSA-N 0 0 444.578 3.320 50 30 IGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1 ZINC000011691969 557385611 /nfs/dbraw/zinc/38/56/11/557385611.db2.gz SZHYPULPFJGEHA-QEEYODRMSA-N 0 0 440.500 3.421 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1OC ZINC000102805052 557386971 /nfs/dbraw/zinc/38/69/71/557386971.db2.gz XNEZIBWAMVJPKD-LFVOPCPISA-N 0 0 437.452 3.005 50 30 IGEARN COc1cccc(OC)c1C(=O)/N=C1\SCCN1C(=O)c1c(OC)cccc1OC ZINC000100264111 557396928 /nfs/dbraw/zinc/39/69/28/557396928.db2.gz XLHNJRPWLNVOJJ-DQRAZIAOSA-N 0 0 430.482 3.106 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000102891265 557405342 /nfs/dbraw/zinc/40/53/42/557405342.db2.gz MPVIPBYOSXDSBQ-JBCNATCCSA-N 0 0 433.416 3.378 50 30 IGEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102926700 557410061 /nfs/dbraw/zinc/41/00/61/557410061.db2.gz CPEONOANZPUSCJ-IXBTYZTBSA-N 0 0 437.492 3.477 50 30 IGEARN N#Cc1c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cn2ccccc12 ZINC000024528802 557440468 /nfs/dbraw/zinc/44/04/68/557440468.db2.gz TUBZVJGZMFTGSQ-UHFFFAOYSA-N 0 0 448.470 3.336 50 30 IGEARN COc1ccc(CN2/C(=N\C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000103730955 557440948 /nfs/dbraw/zinc/44/09/48/557440948.db2.gz QOEXACSQKLJJPO-QZDOXPCSSA-N 0 0 436.599 3.263 50 30 IGEARN Cc1nc(S[C@H](C)c2nc(N)nc(N(C)C)n2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000025036146 557846713 /nfs/dbraw/zinc/84/67/13/557846713.db2.gz HSGGAJLCDDBFLU-CYBMUJFWSA-N 0 0 434.529 3.201 50 30 IGEARN N#Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000003260663 562933502 /nfs/dbraw/zinc/93/35/02/562933502.db2.gz DYKSDBJGFBLEAW-QFIPXVFZSA-N 0 0 435.480 3.452 50 30 IGEARN COc1cc(CN=Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O ZINC000009272604 562968715 /nfs/dbraw/zinc/96/87/15/562968715.db2.gz OOTKKJMTOPHJRM-RGVLZGJSSA-N 0 0 432.527 3.221 50 30 IGEARN Cc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)N1CCCCCC1 ZINC000009507239 562972482 /nfs/dbraw/zinc/97/24/82/562972482.db2.gz ACKPCKTXGUYDAF-UHFFFAOYSA-N 0 0 427.526 3.449 50 30 IGEARN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000000910842 568636790 /nfs/dbraw/zinc/63/67/90/568636790.db2.gz ARFGBDSTJQRUPC-ZOVQAKDCSA-N 0 0 437.451 3.362 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)sc2C1 ZINC000034851961 568738451 /nfs/dbraw/zinc/73/84/51/568738451.db2.gz KEYWHCDPJOZEPI-OAHLLOKOSA-N 0 0 439.541 3.413 50 30 IGEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21 ZINC000010058822 568819673 /nfs/dbraw/zinc/81/96/73/568819673.db2.gz BDFIQHIGWPYRBX-NRFANRHFSA-N 0 0 444.281 3.214 50 30 IGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 ZINC000011788886 568820873 /nfs/dbraw/zinc/82/08/73/568820873.db2.gz ZNWLZIGRSIMHCF-UZUQRXQVSA-N 0 0 432.536 3.194 50 30 IGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 ZINC000014889136 568827480 /nfs/dbraw/zinc/82/74/80/568827480.db2.gz UQERHUHPDSYXPP-HXOBKFHXSA-N 0 0 432.536 3.194 50 30 IGEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000016890330 568830437 /nfs/dbraw/zinc/83/04/37/568830437.db2.gz GGJGGAWSLJKJLR-UHFFFAOYSA-N 0 0 428.448 3.348 50 30 IGEARN O=C1CCCN1CCC[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000015930207 568858908 /nfs/dbraw/zinc/85/89/08/568858908.db2.gz HZEZWYQAOWVDBU-FOKLQQMPSA-N 0 0 437.447 3.226 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc32)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000024926096 568860974 /nfs/dbraw/zinc/86/09/74/568860974.db2.gz NDVPVJYOSOSHNG-UONOGXRCSA-N 0 0 430.555 3.211 50 30 IGEARN COCCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1 ZINC000024984973 568860979 /nfs/dbraw/zinc/86/09/79/568860979.db2.gz YLLPMIVFADDZGZ-UHFFFAOYSA-N 0 0 440.546 3.325 50 30 IGEARN CC(=O)C(=C(C)N)C(=O)COC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 ZINC000102864264 568889788 /nfs/dbraw/zinc/88/97/88/568889788.db2.gz NFTNQWMXZGTGNK-MAGMUUGSSA-N 0 0 442.899 3.135 50 30 IGEARN C[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c32)C1 ZINC000001784825 568907474 /nfs/dbraw/zinc/90/74/74/568907474.db2.gz GOSLRTYWFBZBKF-SNVBAGLBSA-N 0 0 425.539 3.038 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3cc(F)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000247754175 568918661 /nfs/dbraw/zinc/91/86/61/568918661.db2.gz VKWRUYWKUGSXHS-DUOVIKOCSA-N 0 0 438.462 3.467 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000002064984 568941383 /nfs/dbraw/zinc/94/13/83/568941383.db2.gz XIOVRPASDWBGJG-LWVPEANGSA-N 0 0 441.509 3.462 50 30 IGEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)NC(C)C)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164178 568967733 /nfs/dbraw/zinc/96/77/33/568967733.db2.gz JPKNULIULUMFFO-HSZRJFAPSA-N 0 0 436.537 3.433 50 30 IGEARN CCc1ccccc1Sc1nccn2c1nn(CC(=O)Nc1ccc(C#N)cc1)c2=O ZINC000065151034 569111660 /nfs/dbraw/zinc/11/16/60/569111660.db2.gz JJQVMYUYWARGDO-UHFFFAOYSA-N 0 0 430.493 3.115 50 30 IGEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn31)CCC2 ZINC000036619148 569124739 /nfs/dbraw/zinc/12/47/39/569124739.db2.gz OBMMUWVYEUYSFX-UHFFFAOYSA-N 0 0 431.437 3.374 50 30 IGEARN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000002103659 569180130 /nfs/dbraw/zinc/18/01/30/569180130.db2.gz JHMLDJBQZDQSIH-NVMNQCDNSA-N 0 0 426.421 3.437 50 30 IGEARN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000002156873 569187521 /nfs/dbraw/zinc/18/75/21/569187521.db2.gz HLKUYONUBRGAFN-ODLFYWEKSA-N 0 0 426.421 3.437 50 30 IGEARN Cc1c(N=C(C#N)c2nnc(NC(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C ZINC000252597523 569193296 /nfs/dbraw/zinc/19/32/96/569193296.db2.gz CRXLPVDEDYEWRS-UHFFFAOYSA-N 0 0 443.492 3.233 50 30 IGEARN COCCN1C(=O)/C(=C\c2ccccc2OCC(=O)OC)SC1=Nc1ccccc1 ZINC000252610018 569195488 /nfs/dbraw/zinc/19/54/88/569195488.db2.gz HYADFJWICTUIKS-VUARGGTQSA-N 0 0 426.494 3.489 50 30 IGEARN CC(C)(C)C(=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 ZINC000078807644 569258585 /nfs/dbraw/zinc/25/85/85/569258585.db2.gz PHEOVVDXTQVHAZ-LOKNLABJSA-N 0 0 444.568 3.155 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(F)cc3)C2)cc1OC ZINC000018199086 569287963 /nfs/dbraw/zinc/28/79/63/569287963.db2.gz UTTPWGNREPAOKY-QKKBWIMNSA-N 0 0 435.459 3.432 50 30 IGEARN Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009328353 569295605 /nfs/dbraw/zinc/29/56/05/569295605.db2.gz HYPBYPQYMZHCFV-UHFFFAOYSA-N 0 0 425.901 3.496 50 30 IGEARN O=C(NCC(Cl)=C(Cl)Cl)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000328599289 569318103 /nfs/dbraw/zinc/31/81/03/569318103.db2.gz RHTHALLFVFRPMU-LLVKDONJSA-N 0 0 427.737 3.334 50 30 IGEARN CCOC(=O)[C@]1(C(F)(F)F)N=C(NC(=N)Nc2ccccc2)OC(c2ccccc2)=N1 ZINC000020069551 569333272 /nfs/dbraw/zinc/33/32/72/569333272.db2.gz YFSPBKYWYCQTRL-LJQANCHMSA-N 0 0 433.390 3.068 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000020171875 569354441 /nfs/dbraw/zinc/35/44/41/569354441.db2.gz ZUQPFIZLUYKDEK-OAQYLSRUSA-N 0 0 442.462 3.265 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccccc1F ZINC000020310113 569360073 /nfs/dbraw/zinc/36/00/73/569360073.db2.gz ORMSREJYUWICBH-NRFANRHFSA-N 0 0 442.487 3.460 50 30 IGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(Cl)cc2)c1=O ZINC000096292387 569391371 /nfs/dbraw/zinc/39/13/71/569391371.db2.gz QAPGEMTUZHEDSM-UHFFFAOYSA-N 0 0 437.843 3.145 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3ccc(C)cc3C)CC2)c1=O ZINC000096333417 569396553 /nfs/dbraw/zinc/39/65/53/569396553.db2.gz NKCWLZIGRDOSJT-UHFFFAOYSA-N 0 0 432.528 3.385 50 30 IGEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(S(=O)(=O)c1ccccc1Cl)C2 ZINC000097077125 569402925 /nfs/dbraw/zinc/40/29/25/569402925.db2.gz XCKNMYVRGUHJEH-NRFANRHFSA-N 0 0 448.976 3.446 50 30 IGEARN CSc1nnc(C(F)(F)F)n1NC(=O)c1cc2nc(C(F)F)cc(C(F)F)n2n1 ZINC000002790135 569421471 /nfs/dbraw/zinc/42/14/71/569421471.db2.gz DGNXXZFJHFYXPP-UHFFFAOYSA-N 0 0 443.308 3.321 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000003334209 569446615 /nfs/dbraw/zinc/44/66/15/569446615.db2.gz IRYDSBAAKVSFFA-UHFFFAOYSA-N 0 0 445.544 3.223 50 30 IGEARN Cn1cc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c2ccccc21 ZINC000504593982 569447698 /nfs/dbraw/zinc/44/76/98/569447698.db2.gz LPMCSQHFAGGKGR-FMCGGJTJSA-N 0 0 442.475 3.186 50 30 IGEARN N#Cc1c(N)n(-c2cccc(S(=O)(=O)NCc3ccco3)c2)c2nc3ccccc3nc12 ZINC000003366225 569448130 /nfs/dbraw/zinc/44/81/30/569448130.db2.gz PYPWHPKWCOPRTB-UHFFFAOYSA-N 0 0 444.476 3.099 50 30 IGEARN COC(=O)CC(c1cc2ccc(OC)cc2[nH]c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217651563 569450823 /nfs/dbraw/zinc/45/08/23/569450823.db2.gz FSAWQMRHYMMSKD-MRXNPFEDSA-N 0 0 433.416 3.075 50 30 IGEARN Cc1ccc(O[C@@H](C)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c(Br)c1 ZINC000058268434 569451951 /nfs/dbraw/zinc/45/19/51/569451951.db2.gz LKICCWSZAQXVHV-HNNXBMFYSA-N 0 0 429.318 3.140 50 30 IGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)CSc1ccc(F)cc1 ZINC000031118962 569453663 /nfs/dbraw/zinc/45/36/63/569453663.db2.gz CHUAQBKSAWYAKM-UHFFFAOYSA-N 0 0 427.480 3.445 50 30 IGEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000008818488 569477027 /nfs/dbraw/zinc/47/70/27/569477027.db2.gz GJOBTCDJMJLSMU-AFUMVMLFSA-N 0 0 428.477 3.277 50 30 IGEARN C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000008917386 569486038 /nfs/dbraw/zinc/48/60/38/569486038.db2.gz LEVAXAKWNMRJEP-OAHLLOKOSA-N 0 0 437.974 3.238 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000008974085 569492901 /nfs/dbraw/zinc/49/29/01/569492901.db2.gz BMTQJQDHCZXORC-XZHYIPMRSA-N 0 0 436.942 3.020 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O ZINC000009019971 569496959 /nfs/dbraw/zinc/49/69/59/569496959.db2.gz CJJDKHXVKDSPAL-OAQYLSRUSA-N 0 0 441.480 3.333 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000009041866 569497569 /nfs/dbraw/zinc/49/75/69/569497569.db2.gz ONGAHFUSWAPNCD-MOBKVPTQSA-N 0 0 432.476 3.187 50 30 IGEARN N#Cc1ccccc1Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O ZINC000009155959 569508287 /nfs/dbraw/zinc/50/82/87/569508287.db2.gz ROMTYPPPTOOJIO-UHFFFAOYSA-N 0 0 425.492 3.443 50 30 IGEARN COc1cc([C@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)cc(OC)c1OC ZINC000009190047 569510524 /nfs/dbraw/zinc/51/05/24/569510524.db2.gz YWFDAIXEBRXIIU-DMZKTXOQSA-N 0 0 448.479 3.425 50 30 IGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OC)c(Br)c1 ZINC000009249811 569515523 /nfs/dbraw/zinc/51/55/23/569515523.db2.gz MJEVFVLVWVBKJU-LLVKDONJSA-N 0 0 436.331 3.304 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccccc1C ZINC000009263886 569517255 /nfs/dbraw/zinc/51/72/55/569517255.db2.gz UVNYRDIMWWYCIS-UHFFFAOYSA-N 0 0 448.552 3.361 50 30 IGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309656 569521650 /nfs/dbraw/zinc/52/16/50/569521650.db2.gz ISENVSQBVQMUBI-LCJLFDQKSA-N 0 0 426.869 3.370 50 30 IGEARN C=CCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009556412 569546841 /nfs/dbraw/zinc/54/68/41/569546841.db2.gz DDXVVDJYELPWOL-LJQANCHMSA-N 0 0 445.537 3.098 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c1C#N ZINC000010423235 569581966 /nfs/dbraw/zinc/58/19/66/569581966.db2.gz RBSKOBOVVSEOHY-UHFFFAOYSA-N 0 0 435.415 3.212 50 30 IGEARN N#Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCC[C@H]3C(=O)NC3CCCC3)c2)cc1 ZINC000033272263 122761617 /nfs/dbraw/zinc/76/16/17/122761617.db2.gz BNKCIIUHMQTRFC-QFIPXVFZSA-N 0 0 430.508 3.474 50 30 IGEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)N3CCCCC3)CC1)CCC2 ZINC000006759541 132278675 /nfs/dbraw/zinc/27/86/75/132278675.db2.gz PSBODHXXPXJZED-UHFFFAOYSA-N 0 0 429.568 3.243 50 30 IGEARN C=CCN(C(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)c1nc2c(s1)CCCC2 ZINC000012777340 518732627 /nfs/dbraw/zinc/73/26/27/518732627.db2.gz QTDOFZBKMYCITJ-UHFFFAOYSA-N 0 0 447.582 3.064 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2c3ccccc3oc2C(N)=O)cc1 ZINC000011853056 518771540 /nfs/dbraw/zinc/77/15/40/518771540.db2.gz HLKYKVGNAPNAMH-UHFFFAOYSA-N 0 0 439.493 3.147 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=O)CC(C)(C)C ZINC000036030365 518794187 /nfs/dbraw/zinc/79/41/87/518794187.db2.gz CNUFUTBDVPNRPI-UHFFFAOYSA-N 0 0 447.601 3.454 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=S)NC(C)C ZINC000036032400 518794230 /nfs/dbraw/zinc/79/42/30/518794230.db2.gz BTHCYQBJZZVPMQ-UHFFFAOYSA-N 0 0 432.615 3.314 50 30 IGEARN C=CCN1c2ccccc2[C@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2C[C@@H]1CCCO1 ZINC000009431983 518879625 /nfs/dbraw/zinc/87/96/25/518879625.db2.gz QCZAAXOJSXQNJL-YHAMSUFESA-N 0 0 442.471 3.204 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000036208869 518927534 /nfs/dbraw/zinc/92/75/34/518927534.db2.gz FADMDBFKFLXRDW-JOCHJYFZSA-N 0 0 437.515 3.087 50 30 IGEARN C=CCNC(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O ZINC000012243610 518945460 /nfs/dbraw/zinc/94/54/60/518945460.db2.gz YPAADYVJHWPRHM-UHFFFAOYSA-N 0 0 436.556 3.245 50 30 IGEARN C=CCOc1ccc(/C=C/C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1OC ZINC000012758676 519011645 /nfs/dbraw/zinc/01/16/45/519011645.db2.gz AYLZFCZQSIJTLR-XMZCSZCVSA-N 0 0 441.549 3.489 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(C)cc1 ZINC000009263873 519220982 /nfs/dbraw/zinc/22/09/82/519220982.db2.gz GIBLTNLRRPMCMK-UHFFFAOYSA-N 0 0 448.552 3.361 50 30 IGEARN C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000025207555 519230633 /nfs/dbraw/zinc/23/06/33/519230633.db2.gz FRGWZLRDCQLENZ-INIZCTEOSA-N 0 0 436.603 3.170 50 30 IGEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NCc2ccccc2F)c1C ZINC000064813805 519269048 /nfs/dbraw/zinc/26/90/48/519269048.db2.gz RQBVOYJBPTYGHO-UHFFFAOYSA-N 0 0 445.498 3.359 50 30 IGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)o1 ZINC000012430642 519330724 /nfs/dbraw/zinc/33/07/24/519330724.db2.gz NWRGHXZHPRIABP-UHFFFAOYSA-N 0 0 426.517 3.060 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1 ZINC000020029091 520210681 /nfs/dbraw/zinc/21/06/81/520210681.db2.gz CJLKVARVSZTLMS-VIZZQPHQSA-N 0 0 427.497 3.261 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC ZINC000101316015 520502658 /nfs/dbraw/zinc/50/26/58/520502658.db2.gz YOUFKGUSCCVDFA-YHBQJITHSA-N 0 0 427.497 3.261 50 30 IGEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2[C@@H](C)COC)c1 ZINC000036209509 520816301 /nfs/dbraw/zinc/81/63/01/520816301.db2.gz XPCPMGICFHOQQL-HNNXBMFYSA-N 0 0 437.591 3.189 50 30 IGEARN CCOc1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1OC ZINC000013096748 520846834 /nfs/dbraw/zinc/84/68/34/520846834.db2.gz HKYJEHRUQJCRJB-ZRDIBKRKSA-N 0 0 443.525 3.216 50 30 IGEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)cc2)CC1 ZINC000012421244 521030690 /nfs/dbraw/zinc/03/06/90/521030690.db2.gz CXIYYOCFRIDBJQ-QGZVFWFLSA-N 0 0 430.530 3.225 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1 ZINC000001432349 521090276 /nfs/dbraw/zinc/09/02/76/521090276.db2.gz OWWTYBYUQAFAIE-HLFMIMNKSA-N 0 0 439.464 3.090 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011851614 521529812 /nfs/dbraw/zinc/52/98/12/521529812.db2.gz MYVPJDXQLOMBHD-HLGQQVFSSA-N 0 0 449.529 3.172 50 30 IGEARN COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)cc1 ZINC000020713665 523411301 /nfs/dbraw/zinc/41/13/01/523411301.db2.gz FFOVSIKOQGHYFD-LPYMAVHISA-N 0 0 436.508 3.104 50 30 IGEARN CN([C@@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000095944047 523626927 /nfs/dbraw/zinc/62/69/27/523626927.db2.gz JQZDCKZFBCMFQS-SFHVURJKSA-N 0 0 437.363 3.127 50 30 IGEARN COCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N\c1ccccc1 ZINC000009311537 523787214 /nfs/dbraw/zinc/78/72/14/523787214.db2.gz UCMYCDXGKOOELS-XGHAMVSDSA-N 0 0 426.494 3.489 50 30 IGEARN CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035870363 523990288 /nfs/dbraw/zinc/99/02/88/523990288.db2.gz DPTKSBOBUMIYPM-LERMDLETSA-N 0 0 433.512 3.249 50 30 IGEARN CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035870365 523997144 /nfs/dbraw/zinc/99/71/44/523997144.db2.gz DPTKSBOBUMIYPM-ITSWEJNFSA-N 0 0 433.512 3.249 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c(=O)c1C#N ZINC000021354526 524511582 /nfs/dbraw/zinc/51/15/82/524511582.db2.gz BATPDZMDFPKSIH-UHFFFAOYSA-N 0 0 432.455 3.045 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Cn3c4ccccc4nc3-c3nonc3N)sc2C1 ZINC000012417841 524721787 /nfs/dbraw/zinc/72/17/87/524721787.db2.gz YYKQUXZJLHAVCS-LLVKDONJSA-N 0 0 433.497 3.365 50 30 IGEARN COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC(=O)c3ccccc3)cc2)c(OC)c1 ZINC000032577076 525018423 /nfs/dbraw/zinc/01/84/23/525018423.db2.gz KGKHCTTZPIHWLR-HAHDFKILSA-N 0 0 440.477 3.235 50 30 IGEARN CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)ccc21 ZINC000040051059 525172323 /nfs/dbraw/zinc/17/23/23/525172323.db2.gz XJWSSKFAMONZSZ-UHFFFAOYSA-N 0 0 431.517 3.446 50 30 IGEARN COc1ccc([C@@H](CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)N2CCOCC2)cc1 ZINC000012931027 525185739 /nfs/dbraw/zinc/18/57/39/525185739.db2.gz IQGGUZFFTWQBOE-OAQYLSRUSA-N 0 0 434.496 3.062 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000009488021 525232639 /nfs/dbraw/zinc/23/26/39/525232639.db2.gz FLJYEPFQIVKZHB-RCDICMHDSA-N 0 0 448.479 3.425 50 30 IGEARN COc1ccc([C@H]2N(C(C)=O)[C@@H](c3ccc(OC)cc3)C(C#N)(C#N)C2(C#N)C#N)cc1 ZINC000013509740 525428670 /nfs/dbraw/zinc/42/86/70/525428670.db2.gz VFYTUNCJEQZCFO-SZPZYZBQSA-N 0 0 425.448 3.415 50 30 IGEARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC#Cc3ccccc3)cc2)cc1 ZINC000014115815 525501835 /nfs/dbraw/zinc/50/18/35/525501835.db2.gz FTZOIFBOACQDNU-UHFFFAOYSA-N 0 0 448.544 3.367 50 30 IGEARN Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1 ZINC000079069147 525623392 /nfs/dbraw/zinc/62/33/92/525623392.db2.gz DFWVLCJRFGIRAK-IERDGZPVSA-N 0 0 449.479 3.202 50 30 IGEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C#N ZINC000035361675 525681312 /nfs/dbraw/zinc/68/13/12/525681312.db2.gz KNUHKHTUTOLDPV-UHFFFAOYSA-N 0 0 437.544 3.471 50 30 IGEARN Cc1cc2oc(-c3cc(C(=O)ON4C(=O)CCC4=O)cc4c3OCOC4)cc(=O)c2cc1C ZINC000070669911 525689860 /nfs/dbraw/zinc/68/98/60/525689860.db2.gz JLJVAONRTJLTID-UHFFFAOYSA-N 0 0 449.415 3.164 50 30 IGEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c1 ZINC000020166872 526257761 /nfs/dbraw/zinc/25/77/61/526257761.db2.gz FTLPZRRHBDKZSH-JOCHJYFZSA-N 0 0 438.499 3.353 50 30 IGEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000020102441 526268078 /nfs/dbraw/zinc/26/80/78/526268078.db2.gz XAKLTDGTHPQAPC-FQEVSTJZSA-N 0 0 444.890 3.390 50 30 IGEARN Fc1c(F)c(F)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c(F)c1F ZINC000009296450 526292073 /nfs/dbraw/zinc/29/20/73/526292073.db2.gz FVMLDEVWLFLJOD-PGGKNCGUSA-N 0 0 427.381 3.214 50 30 IGEARN N#CCCN(C(=O)Cn1cnc2ccc(Br)cc2c1=O)c1ccccc1F ZINC000031691967 526452598 /nfs/dbraw/zinc/45/25/98/526452598.db2.gz IUIRSNNOEUTABH-UHFFFAOYSA-N 0 0 429.249 3.245 50 30 IGEARN N#CCCn1cc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21 ZINC000096594270 526466148 /nfs/dbraw/zinc/46/61/48/526466148.db2.gz QCKJHFDOKUVXDK-QXMHVHEDSA-N 0 0 448.548 3.101 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000009488338 527229078 /nfs/dbraw/zinc/22/90/78/527229078.db2.gz CTKMAAWMUCIHRG-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 ZINC000071796235 527325921 /nfs/dbraw/zinc/32/59/21/527325921.db2.gz CWLSFHPZQJZSNI-PKTZIBPZSA-N 0 0 445.519 3.402 50 30 IGEARN Cc1nn(-c2ccccc2)c(COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1C#N ZINC000012475333 527546367 /nfs/dbraw/zinc/54/63/67/527546367.db2.gz FRLFYXNOLIKWIV-DEOSSOPVSA-N 0 0 430.508 3.479 50 30 IGEARN O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000012619301 527620786 /nfs/dbraw/zinc/62/07/86/527620786.db2.gz AIAROPSJRDVPFF-WUXMJOGZSA-N 0 0 441.509 3.318 50 30 IGEARN O=C(/C=C\c1ccc(Br)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000096792205 527655275 /nfs/dbraw/zinc/65/52/75/527655275.db2.gz DAVVIMVPMYDJCN-CLTKARDFSA-N 0 0 442.356 3.428 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000000702717 555543629 /nfs/dbraw/zinc/54/36/29/555543629.db2.gz FGNDSBAYHWYTQB-YWZLYKJASA-N 0 0 427.453 3.363 50 30 IGEARN CCC(CC)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C ZINC000071889525 555725341 /nfs/dbraw/zinc/72/53/41/555725341.db2.gz PEMBPIYIHGKSCD-UHFFFAOYSA-N 0 0 429.528 3.324 50 30 IGEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc21 ZINC000002255226 555762866 /nfs/dbraw/zinc/76/28/66/555762866.db2.gz WBERFJSBEARFTL-BMAFUFKNSA-N 0 0 428.496 3.266 50 30 IGEARN N#C[C@@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1cccc(Cl)c1 ZINC000002414526 555777151 /nfs/dbraw/zinc/77/71/51/555777151.db2.gz JNLMQMVXSPHMQK-SFHVURJKSA-N 0 0 428.901 3.158 50 30 IGEARN CCOC(=O)COc1ccccc1[C@H]1C2=C(NC(C)=C1C(=O)OC)c1ccccc1C2=O ZINC000006194877 556079983 /nfs/dbraw/zinc/07/99/83/556079983.db2.gz PGIHYXXOMBJZPD-OAQYLSRUSA-N 0 0 433.460 3.370 50 30 IGEARN CN(C)c1ccc(C=NNC2=NC(=O)C[C@H](C(=O)Nc3ccccc3Cl)S2)cc1 ZINC000008974228 556237976 /nfs/dbraw/zinc/23/79/76/556237976.db2.gz SONYEJHECFQDAQ-ORWNMUSCSA-N 0 0 429.933 3.356 50 30 IGEARN Cc1cc(CN2CCN([C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)no1 ZINC000022776884 556239869 /nfs/dbraw/zinc/23/98/69/556239869.db2.gz SCXOSPMEWLWWIT-INIZCTEOSA-N 0 0 427.574 3.330 50 30 IGEARN N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000009272546 556271420 /nfs/dbraw/zinc/27/14/20/556271420.db2.gz BEEHTDQRGRFTSI-UHFFFAOYSA-N 0 0 428.626 3.253 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000032776263 556337304 /nfs/dbraw/zinc/33/73/04/556337304.db2.gz ZDSXIJBOSDWJMV-IBGZPJMESA-N 0 0 449.551 3.209 50 30 IGEARN N#Cc1cccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccoc4)CC3)c([N+](=O)[O-])c2)c1 ZINC000032829752 556416502 /nfs/dbraw/zinc/41/65/02/556416502.db2.gz NHENTCOUNYACTL-UHFFFAOYSA-N 0 0 445.435 3.274 50 30 IGEARN N#C[C@H](c1ccccc1)[C@@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000072305316 556553289 /nfs/dbraw/zinc/55/32/89/556553289.db2.gz ITQDBEGMFYSHLZ-MOPGFXCFSA-N 0 0 433.480 3.393 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000033834305 556568423 /nfs/dbraw/zinc/56/84/23/556568423.db2.gz XIUBFOXEKKWPSD-VMRPVKRXSA-N 0 0 441.524 3.188 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2c(C)nn(C)c2C)cc1 ZINC000032972444 556590730 /nfs/dbraw/zinc/59/07/30/556590730.db2.gz ZIVICKHXTJVPEY-UHFFFAOYSA-N 0 0 435.484 3.172 50 30 IGEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2sc(C)c(C)c2c1=O ZINC000016756576 556639280 /nfs/dbraw/zinc/63/92/80/556639280.db2.gz HCVIVZIJTLQMJR-OAHLLOKOSA-N 0 0 445.566 3.460 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 ZINC000011765668 556654818 /nfs/dbraw/zinc/65/48/18/556654818.db2.gz ZCSKLOJOZFVEDK-UHFFFAOYSA-N 0 0 447.564 3.450 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000017144443 556669982 /nfs/dbraw/zinc/66/99/82/556669982.db2.gz QTNVHQKPXWIPNU-NRFANRHFSA-N 0 0 443.503 3.228 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000011914285 556673645 /nfs/dbraw/zinc/67/36/45/556673645.db2.gz XXJXEZYAVZKITL-IEBWSBKVSA-N 0 0 445.924 3.414 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)C(C)(C)C)[C@H]2C1=O ZINC000248259866 556677761 /nfs/dbraw/zinc/67/77/61/556677761.db2.gz MDZHGXRGYUZIAU-XSLAGTTESA-N 0 0 443.341 3.436 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019635743 556835097 /nfs/dbraw/zinc/83/50/97/556835097.db2.gz YVIYASXQOCHWKN-WILYLXEWSA-N 0 0 442.468 3.161 50 30 IGEARN CC(=[NH+][N-]c1nnc(SCC(=O)NCc2ccc(Cl)cc2)[nH]1)c1ccc(N)cc1 ZINC000020159866 556993409 /nfs/dbraw/zinc/99/34/09/556993409.db2.gz MZYYEIKVBFZHJR-WYMPLXKRSA-N 0 0 429.937 3.285 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccccc2C)cc(OC)c1OC ZINC000046129366 557039395 /nfs/dbraw/zinc/03/93/95/557039395.db2.gz QJMYIXYMWPSAQS-KRWDZBQOSA-N 0 0 427.501 3.398 50 30 IGEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(Br)cc1)c1ccc(F)cc1 ZINC000046133698 557040422 /nfs/dbraw/zinc/04/04/22/557040422.db2.gz AMOBOZIDUYOPJF-UHFFFAOYSA-N 0 0 449.324 3.118 50 30 IGEARN COC(=O)c1ccc2c(c1)N(Cc1cccc(C#N)c1)C(=O)c1ccccc1S2(=O)=O ZINC000032947280 557041736 /nfs/dbraw/zinc/04/17/36/557041736.db2.gz YLPHFASIGNYKIF-UHFFFAOYSA-N 0 0 432.457 3.338 50 30 IGEARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)c3C#N)c2C)cc1 ZINC000048264751 557050620 /nfs/dbraw/zinc/05/06/20/557050620.db2.gz JOAIYRQHONNWLX-UHFFFAOYSA-N 0 0 435.509 3.287 50 30 IGEARN COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O ZINC000048988002 557082926 /nfs/dbraw/zinc/08/29/26/557082926.db2.gz NLFXBYMTMPBMAZ-UHFFFAOYSA-N 0 0 427.464 3.022 50 30 IGEARN Cc1ccc(C)c(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c1 ZINC000014921296 557121259 /nfs/dbraw/zinc/12/12/59/557121259.db2.gz NIQCMASKHIZAOL-OEAKJJBVSA-N 0 0 448.487 3.423 50 30 IGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000009095847 557181775 /nfs/dbraw/zinc/18/17/75/557181775.db2.gz XGNBOASLHUPBHM-UHFFFAOYSA-N 0 0 437.525 3.059 50 30 IGEARN C#CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100875117 557197074 /nfs/dbraw/zinc/19/70/74/557197074.db2.gz DFBDIMKAJLECCL-VHXPQNKSSA-N 0 0 432.457 3.360 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccc(F)c3)C2)cc1OC ZINC000018200695 557249415 /nfs/dbraw/zinc/24/94/15/557249415.db2.gz DYCIVBNLVWBJBW-LHSJRXKWSA-N 0 0 435.459 3.432 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299237 557270462 /nfs/dbraw/zinc/27/04/62/557270462.db2.gz CTKMAAWMUCIHRG-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101301027 557271118 /nfs/dbraw/zinc/27/11/18/557271118.db2.gz PPDRJLDYGLREHR-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 ZINC000019299325 557338085 /nfs/dbraw/zinc/33/80/85/557338085.db2.gz DVPVROGXHYRFNO-QHCPKHFHSA-N 0 0 441.491 3.118 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102564421 557354279 /nfs/dbraw/zinc/35/42/79/557354279.db2.gz AVACAUHYYZKBKM-YDJIHCHBSA-N 0 0 445.899 3.169 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000102652001 557361621 /nfs/dbraw/zinc/36/16/21/557361621.db2.gz DIAXDLJRKHQXKY-MFNABZLCSA-N 0 0 444.491 3.114 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC)cc1 ZINC000102659318 557362109 /nfs/dbraw/zinc/36/21/09/557362109.db2.gz DPEDOQFBWGKRFS-KRWDZBQOSA-N 0 0 431.448 3.444 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102724483 557369623 /nfs/dbraw/zinc/36/96/23/557369623.db2.gz MTQNEJUIUXVVLA-JBCNATCCSA-N 0 0 441.480 3.171 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c(OC)c1 ZINC000102740185 557380592 /nfs/dbraw/zinc/38/05/92/557380592.db2.gz YRWLRZYTKYFBAD-HOGKFDNTSA-N 0 0 447.491 3.412 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000102750678 557382857 /nfs/dbraw/zinc/38/28/57/557382857.db2.gz NGFHZZRKXRULLF-GROYHEBESA-N 0 0 426.498 3.370 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102874725 557396461 /nfs/dbraw/zinc/39/64/61/557396461.db2.gz SKFBORHOUJZHQT-MRJHHRETSA-N 0 0 441.480 3.258 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000102874455 557396573 /nfs/dbraw/zinc/39/65/73/557396573.db2.gz XZOVSWMDIRCMAT-LFVOPCPISA-N 0 0 430.501 3.031 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000102860217 557399902 /nfs/dbraw/zinc/39/99/02/557399902.db2.gz IFDRHFYLIBNJFH-LFVOPCPISA-N 0 0 430.888 3.077 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F ZINC000102861774 557402141 /nfs/dbraw/zinc/40/21/41/557402141.db2.gz JMQHEKOUXILONF-YDJIHCHBSA-N 0 0 427.428 3.055 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1 ZINC000102881472 557407673 /nfs/dbraw/zinc/40/76/73/557407673.db2.gz NYYQSEILCSGWPM-JBCNATCCSA-N 0 0 436.464 3.170 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000102884361 557408993 /nfs/dbraw/zinc/40/89/93/557408993.db2.gz NCOZXJHXMORKJA-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000106606446 557530457 /nfs/dbraw/zinc/53/04/57/557530457.db2.gz XQKVECVBYSKLMO-OFNKIYASSA-N 0 0 433.512 3.106 50 30 IGEARN COc1cccc(C(C)=NNc2nnc(SCC(=O)c3ccc4c(c3)OCO4)[nH]2)c1 ZINC000008782598 560210870 /nfs/dbraw/zinc/21/08/70/560210870.db2.gz SOMGSGOZQKRXPR-WSDLNYQXSA-N 0 0 425.470 3.353 50 30 biogenic,in-vitro IGEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002438066 562927687 /nfs/dbraw/zinc/92/76/87/562927687.db2.gz KQGBIKZOMNKLOD-OAQYLSRUSA-N 0 0 447.413 3.391 50 30 IGEARN CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1 ZINC000009462219 562971482 /nfs/dbraw/zinc/97/14/82/562971482.db2.gz NUPALWZWCKLJLZ-MRXNPFEDSA-N 0 0 443.525 3.147 50 30 IGEARN CC(C)n1ncc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)cnc21 ZINC000025163891 568645239 /nfs/dbraw/zinc/64/52/39/568645239.db2.gz GTRCBBWNLKPTLK-UHFFFAOYSA-N 0 0 446.490 3.153 50 30 IGEARN C=CCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2sc(CC)cc2c1=O ZINC000003268761 568744482 /nfs/dbraw/zinc/74/44/82/568744482.db2.gz UTTVBERQZWTRJH-UHFFFAOYSA-N 0 0 449.598 3.100 50 30 IGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OC)=C(C)N2 ZINC000009781771 568819471 /nfs/dbraw/zinc/81/94/71/568819471.db2.gz WIJCNLMUOHHSEO-MRXNPFEDSA-N 0 0 429.498 3.070 50 30 IGEARN C=CCOc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000015016389 568828105 /nfs/dbraw/zinc/82/81/05/568828105.db2.gz BZBMZBDSBLLMIB-OAHLLOKOSA-N 0 0 425.279 3.214 50 30 IGEARN C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1 ZINC000016045648 568829092 /nfs/dbraw/zinc/82/90/92/568829092.db2.gz VLTVTQHZAOVYPI-UHFFFAOYSA-N 0 0 439.516 3.459 50 30 IGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(C)cc1F ZINC000032579616 568866133 /nfs/dbraw/zinc/86/61/33/568866133.db2.gz GEMWCUXASJKGLC-UHFFFAOYSA-N 0 0 429.477 3.165 50 30 IGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000102787650 568900762 /nfs/dbraw/zinc/90/07/62/568900762.db2.gz KQMKDBYSXUGXAB-KJGVGTAKSA-N 0 0 428.470 3.060 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000006445676 568907617 /nfs/dbraw/zinc/90/76/17/568907617.db2.gz OCRBKVPXMNDJIJ-MRJHHRETSA-N 0 0 442.462 3.109 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1 ZINC000247778371 568918589 /nfs/dbraw/zinc/91/85/89/568918589.db2.gz ZFYUPPFFOBSGIC-DUOVIKOCSA-N 0 0 438.462 3.467 50 30 IGEARN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)O1 ZINC000253504060 568920211 /nfs/dbraw/zinc/92/02/11/568920211.db2.gz NJHZLTMLCXGLPG-TUAPRZAYSA-N 0 0 430.541 3.330 50 30 IGEARN CCOCCOC(=NC(=O)c1ccc(OC)cc1)NCCc1ccc(OC)c(OC)c1 ZINC000035817741 568927454 /nfs/dbraw/zinc/92/74/54/568927454.db2.gz XPZPLYAHGWPYEF-UHFFFAOYSA-N 0 0 430.501 3.094 50 30 IGEARN COc1cccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)n2)c1 ZINC000009908931 569150618 /nfs/dbraw/zinc/15/06/18/569150618.db2.gz NXPFVGHYKLJLLJ-UHFFFAOYSA-N 0 0 441.495 3.326 50 30 IGEARN COc1ccc([C@@H]2N(C(C)=O)[C@@H](c3ccc(OC)cc3)C(C#N)(C#N)C2(C#N)C#N)cc1 ZINC000002193689 569190734 /nfs/dbraw/zinc/19/07/34/569190734.db2.gz VFYTUNCJEQZCFO-VXKWHMMOSA-N 0 0 425.448 3.415 50 30 IGEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccc(F)cc3)n1CC(C)C)c2=O ZINC000252666063 569209554 /nfs/dbraw/zinc/20/95/54/569209554.db2.gz AJWLBTFBKYWFSA-UHFFFAOYSA-N 0 0 429.455 3.366 50 30 IGEARN C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=NNC(N)=S)CC[C@]34C)[C@H]1CCC2=NNC(N)=S ZINC000253533518 569284031 /nfs/dbraw/zinc/28/40/31/569284031.db2.gz MEXIFKWHLHNKJI-UNWPRUMBSA-N 0 0 434.679 3.408 50 30 IGEARN Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C)cc1C ZINC000009095841 569293682 /nfs/dbraw/zinc/29/36/82/569293682.db2.gz NMYJSSROSFOREI-UHFFFAOYSA-N 0 0 434.525 3.216 50 30 IGEARN Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009582654 569297305 /nfs/dbraw/zinc/29/73/05/569297305.db2.gz VJBFTEWLYKPIQH-UHFFFAOYSA-N 0 0 439.928 3.288 50 30 IGEARN COc1cc2[nH]c3c(ncn(/N=C/c4cc(Br)ccc4O)c3=O)c2cc1OC ZINC000002413471 569301111 /nfs/dbraw/zinc/30/11/11/569301111.db2.gz PYUBFCQYKLJACH-GZIVZEMBSA-N 0 0 443.257 3.245 50 30 IGEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000013074919 569308776 /nfs/dbraw/zinc/30/87/76/569308776.db2.gz GGIIVXBCSPPLQZ-UHFFFAOYSA-N 0 0 434.565 3.090 50 30 IGEARN Cc1c(NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)cccc1N1C(=O)N[C@H](C)C1=O ZINC000328595742 569317819 /nfs/dbraw/zinc/31/78/19/569317819.db2.gz DACABRCXJFPUKG-DIFFPNOSSA-N 0 0 434.855 3.496 50 30 IGEARN CSc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820675 569330061 /nfs/dbraw/zinc/33/00/61/569330061.db2.gz XYBPAVWEOIOPEP-UHFFFAOYSA-N 0 0 439.566 3.348 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl ZINC000020083763 569333831 /nfs/dbraw/zinc/33/38/31/569333831.db2.gz FXOXYMJIPYFYPK-LJQANCHMSA-N 0 0 430.888 3.234 50 30 IGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020309185 569359565 /nfs/dbraw/zinc/35/95/65/569359565.db2.gz YEWVJSQDPBZIGQ-GOSISDBHSA-N 0 0 445.859 3.094 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccc(F)cc1 ZINC000020310183 569360111 /nfs/dbraw/zinc/36/01/11/569360111.db2.gz DRHFJCBEQIWHLX-NRFANRHFSA-N 0 0 442.487 3.460 50 30 IGEARN CC(C)Cc1nc(N2CCN(CC(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000095346271 569361509 /nfs/dbraw/zinc/36/15/09/569361509.db2.gz SQOFINYLFKWFJJ-UHFFFAOYSA-N 0 0 445.611 3.121 50 30 IGEARN CC(C)(C)OC(=O)NC[C@H]1CCCC[C@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O ZINC000095405517 569364438 /nfs/dbraw/zinc/36/44/38/569364438.db2.gz CSRSMTDELGWOEQ-ZHRRBRCNSA-N 0 0 430.480 3.203 50 30 IGEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N2NN=NC2=N1 ZINC000002486339 569405087 /nfs/dbraw/zinc/40/50/87/569405087.db2.gz NLBXMQCNWFMSLD-INIZCTEOSA-N 0 0 440.257 3.357 50 30 IGEARN C=CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2 ZINC000002502631 569406005 /nfs/dbraw/zinc/40/60/05/569406005.db2.gz BHTHCBGAGRRECB-INIZCTEOSA-N 0 0 434.286 3.478 50 30 IGEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)NC(N)=O ZINC000002616767 569410257 /nfs/dbraw/zinc/41/02/57/569410257.db2.gz DASTZLRFZMQIME-HNNXBMFYSA-N 0 0 437.525 3.386 50 30 IGEARN COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1[N+](=O)[O-] ZINC000002664339 569416406 /nfs/dbraw/zinc/41/64/06/569416406.db2.gz MSKAUOCACXXGSR-LLVKDONJSA-N 0 0 429.454 3.457 50 30 IGEARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003118032 569440464 /nfs/dbraw/zinc/44/04/64/569440464.db2.gz HPAPGPWIQGQRSA-FQEVSTJZSA-N 0 0 439.537 3.435 50 30 IGEARN CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccc(Br)cc2c1=O ZINC000003374218 569448617 /nfs/dbraw/zinc/44/86/17/569448617.db2.gz CKXRCVQSAJLZNP-SFHVURJKSA-N 0 0 437.363 3.325 50 30 IGEARN CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)Cc1cccc(C#N)c1 ZINC000058244893 569451480 /nfs/dbraw/zinc/45/14/80/569451480.db2.gz JWNFMABBCYFMBL-UHFFFAOYSA-N 0 0 425.432 3.156 50 30 IGEARN CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCCSCc2ccccc2C#N)C1 ZINC000058329740 569453072 /nfs/dbraw/zinc/45/30/72/569453072.db2.gz MSUPGORPQYKUSA-NRFANRHFSA-N 0 0 436.537 3.106 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000008743856 569473025 /nfs/dbraw/zinc/47/30/25/569473025.db2.gz QSIPKDXSRGZAMJ-MRJHHRETSA-N 0 0 442.462 3.109 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000008767405 569474859 /nfs/dbraw/zinc/47/48/59/569474859.db2.gz QSFKARLJXMYNRC-QHCPKHFHSA-N 0 0 448.519 3.162 50 30 IGEARN COc1ccc(CCn2c(C)cc(C(=O)Cn3cc([N+](=O)[O-])cc(C#N)c3=O)c2C)cc1 ZINC000039983590 569482243 /nfs/dbraw/zinc/48/22/43/569482243.db2.gz SHAVPRBOZZGSKZ-UHFFFAOYSA-N 0 0 434.452 3.181 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000040072505 569485900 /nfs/dbraw/zinc/48/59/00/569485900.db2.gz NTGNJAIOAGSIGX-UHFFFAOYSA-N 0 0 445.523 3.367 50 30 IGEARN COc1cc(OC)cc(C(=O)/N=C2\SCCN2C(=O)c2cc(OC)cc(OC)c2)c1 ZINC000008920566 569486565 /nfs/dbraw/zinc/48/65/65/569486565.db2.gz UDURJJLYXPWIPQ-DQRAZIAOSA-N 0 0 430.482 3.106 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000008974234 569492879 /nfs/dbraw/zinc/49/28/79/569492879.db2.gz DJCIAGRPORCARH-LTDXQCTPSA-N 0 0 426.972 3.246 50 30 IGEARN COc1ccc(CCNc2oc(-c3cc(S(=O)(=O)N(C)C)c(C)o3)nc2C#N)cc1 ZINC000040287195 569498232 /nfs/dbraw/zinc/49/82/32/569498232.db2.gz IROZDYARCSSYCL-UHFFFAOYSA-N 0 0 430.486 3.028 50 30 IGEARN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000009089469 569500946 /nfs/dbraw/zinc/50/09/46/569500946.db2.gz QXKWCDNWFUXCDG-FQEVSTJZSA-N 0 0 434.473 3.117 50 30 IGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 ZINC000009140888 569507268 /nfs/dbraw/zinc/50/72/68/569507268.db2.gz URXSKDGQXYCLEK-UHFFFAOYSA-N 0 0 429.388 3.493 50 30 IGEARN C=CCn1c2c(s/c1=N\C(=O)c1ccc(S(C)(=O)=O)cc1)c(OC)ccc2OC ZINC000009151069 569507370 /nfs/dbraw/zinc/50/73/70/569507370.db2.gz KCVFMTTYAJKWDB-MRCUWXFGSA-N 0 0 432.523 3.051 50 30 IGEARN CN(CC(=O)Nc1nc(-c2ccc(C#N)cc2)cs1)S(=O)(=O)c1ccc(F)cc1 ZINC000009223080 569512875 /nfs/dbraw/zinc/51/28/75/569512875.db2.gz UHLXMZCAVOSSJY-UHFFFAOYSA-N 0 0 430.486 3.080 50 30 IGEARN COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000009309930 569521711 /nfs/dbraw/zinc/52/17/11/569521711.db2.gz ANRCPXLPZYVVKF-NRFANRHFSA-N 0 0 443.551 3.459 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009334495 569523222 /nfs/dbraw/zinc/52/32/22/569523222.db2.gz XCDHVEINFQISHX-AYWGPLOBSA-N 0 0 446.503 3.495 50 30 IGEARN Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)c1 ZINC000009345821 569524123 /nfs/dbraw/zinc/52/41/23/569524123.db2.gz BGXACZBROYBIDH-PXCYAORCSA-N 0 0 437.524 3.349 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNC(C)=O)cc1 ZINC000009380262 569527896 /nfs/dbraw/zinc/52/78/96/569527896.db2.gz RXHCICCJEIWATJ-LJQANCHMSA-N 0 0 428.872 3.063 50 30 IGEARN CCC(CC)NC(=O)c1nnn(-c2cccc3c2CCN(c2ccc(C#N)cn2)C3)c1C ZINC000070016297 569528662 /nfs/dbraw/zinc/52/86/62/569528662.db2.gz KEMHPBVONUFUNJ-UHFFFAOYSA-N 0 0 429.528 3.324 50 30 IGEARN Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C#N)c(C)c1C ZINC000009469153 569538713 /nfs/dbraw/zinc/53/87/13/569538713.db2.gz KJEUUICLVAOEHL-UHFFFAOYSA-N 0 0 444.582 3.394 50 30 IGEARN Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1CCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000009481247 569539466 /nfs/dbraw/zinc/53/94/66/569539466.db2.gz LMYPEGOFRVAFQF-UHFFFAOYSA-N 0 0 428.448 3.303 50 30 IGEARN O=S(=O)(N[C@H]1CCCC[C@@H]1Sc1nncn1/N=C/c1ccco1)c1ccccc1 ZINC000009494414 569540895 /nfs/dbraw/zinc/54/08/95/569540895.db2.gz GNGGUYSRZRUWKK-PMOZRXSBSA-N 0 0 431.543 3.135 50 30 IGEARN CC(C)CN(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000009496172 569541180 /nfs/dbraw/zinc/54/11/80/569541180.db2.gz FLPYXPNBKYTQSX-NRFANRHFSA-N 0 0 426.538 3.276 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000009510601 569542836 /nfs/dbraw/zinc/54/28/36/569542836.db2.gz YWWNLTPTZDTSEL-YUMLTWSLSA-N 0 0 440.999 3.241 50 30 IGEARN COc1ccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009510976 569542882 /nfs/dbraw/zinc/54/28/82/569542882.db2.gz QOEXACSQKLJJPO-ZPTLURPKSA-N 0 0 436.599 3.263 50 30 IGEARN C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1[C@H]1COc2ccccc2O1 ZINC000009577890 569548248 /nfs/dbraw/zinc/54/82/48/569548248.db2.gz VZEJHVXNIBXMDA-GOSISDBHSA-N 0 0 433.497 3.245 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000009580818 569548863 /nfs/dbraw/zinc/54/88/63/569548863.db2.gz AFXGFICXEYNRNO-OVGZCAFISA-N 0 0 436.942 3.020 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000009581097 569549120 /nfs/dbraw/zinc/54/91/20/569549120.db2.gz HURABYDMRMGOGI-MMCXBBQTSA-N 0 0 432.542 3.450 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 ZINC000009632852 569554128 /nfs/dbraw/zinc/55/41/28/569554128.db2.gz PFVIGNVGXWZJGU-UHFFFAOYSA-N 0 0 439.427 3.150 50 30 IGEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nnc1-c1cccnc1 ZINC000010196330 569578935 /nfs/dbraw/zinc/57/89/35/569578935.db2.gz OMERMOOKYRFNSQ-OAHLLOKOSA-N 0 0 437.525 3.267 50 30 IGEARN CC(C)c1nc(N2CCN(CC(=O)NCCc3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000006755812 132278702 /nfs/dbraw/zinc/27/87/02/132278702.db2.gz IGNQNYOFBJXBQW-UHFFFAOYSA-N 0 0 431.584 3.046 50 30 IGEARN N#Cc1cccnc1N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[nH]2)CC1 ZINC000008724394 132292023 /nfs/dbraw/zinc/29/20/23/132292023.db2.gz UZMRQMSPJYCSJR-UHFFFAOYSA-N 0 0 434.550 3.302 50 30 IGEARN CCc1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000009409525 132315952 /nfs/dbraw/zinc/31/59/52/132315952.db2.gz GRHLMSBOGMEQEV-UHFFFAOYSA-N 0 0 433.556 3.128 50 30 IGEARN C#CCOC[C@@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146842 518305378 /nfs/dbraw/zinc/30/53/78/518305378.db2.gz FZDBPQHYLMJSSP-SFTDATJTSA-N 0 0 430.907 3.485 50 30 IGEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(Cl)sc1Cl ZINC000096129282 518344779 /nfs/dbraw/zinc/34/47/79/518344779.db2.gz CGXGAKBPJMRNNP-CYVLTUHYSA-N 0 0 446.362 3.093 50 30 IGEARN C#Cc1cccc(NC(=O)CCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCCCC)c1 ZINC000012541011 518362251 /nfs/dbraw/zinc/36/22/51/518362251.db2.gz CJWQHJVIFRLHFA-UHFFFAOYSA-N 0 0 449.555 3.429 50 30 IGEARN C=CCN(C(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)c1nc(-c2ccccc2)cs1 ZINC000040052104 518730907 /nfs/dbraw/zinc/73/09/07/518730907.db2.gz FHDJWPGNHSPHCI-HXUWFJFHSA-N 0 0 431.521 3.449 50 30 IGEARN C=CCN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccccc1 ZINC000057593857 518731845 /nfs/dbraw/zinc/73/18/45/518731845.db2.gz AVUDLDAFMCJUHG-UHFFFAOYSA-N 0 0 431.496 3.484 50 30 IGEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccccc1 ZINC000036062842 518747976 /nfs/dbraw/zinc/74/79/76/518747976.db2.gz IEJIPRGWMVBVCY-UHFFFAOYSA-N 0 0 441.535 3.121 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1 ZINC000011853058 518770747 /nfs/dbraw/zinc/77/07/47/518770747.db2.gz REQFGCVYBLNGKO-XTQSDGFTSA-N 0 0 445.541 3.483 50 30 IGEARN C=CCN1C(=O)[C@@](NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000012461846 518843739 /nfs/dbraw/zinc/84/37/39/518843739.db2.gz BVOXNPHADMEHAO-LJQANCHMSA-N 0 0 437.443 3.007 50 30 IGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100918778 518845816 /nfs/dbraw/zinc/84/58/16/518845816.db2.gz XDWDMEAYSFKOGD-OLRQPGBRSA-N 0 0 447.513 3.029 50 30 IGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000012636869 518846120 /nfs/dbraw/zinc/84/61/20/518846120.db2.gz XDWDMEAYSFKOGD-DVCONVQISA-N 0 0 447.513 3.029 50 30 IGEARN C=CCN1C2=C(C(=O)N(CCc3ccccc3)C2)[C@H](c2cc(OC)ccc2OC)NC1=O ZINC000035834622 518855514 /nfs/dbraw/zinc/85/55/14/518855514.db2.gz OYMYGTSYNMPALK-QHCPKHFHSA-N 0 0 433.508 3.295 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccs2)CC1 ZINC000036212106 518917243 /nfs/dbraw/zinc/91/72/43/518917243.db2.gz OCMNDULDCVAOPM-FQEVSTJZSA-N 0 0 425.554 3.010 50 30 IGEARN C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccc(F)cc2)cc1 ZINC000012379086 519045670 /nfs/dbraw/zinc/04/56/70/519045670.db2.gz UPGCDXJJHFSKMR-ABSDTBQOSA-N 0 0 438.377 3.494 50 30 IGEARN CC(C)(C)c1nc2cc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)ccc2[nH]1 ZINC000012520154 519107061 /nfs/dbraw/zinc/10/70/61/519107061.db2.gz KYDPBCAQBCTZOQ-UHFFFAOYSA-N 0 0 425.514 3.305 50 30 IGEARN C=CCn1c(CN(CCOC)C(=O)C2CCCC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031128 519179487 /nfs/dbraw/zinc/17/94/87/519179487.db2.gz MVFCCSPKBNMIRL-UHFFFAOYSA-N 0 0 445.585 3.208 50 30 IGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1 ZINC000008784623 519181627 /nfs/dbraw/zinc/18/16/27/519181627.db2.gz DNKZGFRSFSJRAL-CYBMUJFWSA-N 0 0 436.497 3.077 50 30 IGEARN C=CCn1c(SCC(=O)NC(=O)c2ccccc2OC)nc2cc(Cl)ccc2c1=O ZINC000013130968 519204067 /nfs/dbraw/zinc/20/40/67/519204067.db2.gz MOLZOQLKAYJFKA-UHFFFAOYSA-N 0 0 443.912 3.293 50 30 IGEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000009261101 519207457 /nfs/dbraw/zinc/20/74/57/519207457.db2.gz AGBTVWQCCAWKPI-SFHVURJKSA-N 0 0 449.580 3.406 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc2sccc2c1=O ZINC000012556976 519253658 /nfs/dbraw/zinc/25/36/58/519253658.db2.gz MJGIJWCNDRASNT-LBPRGKRZSA-N 0 0 449.579 3.379 50 30 IGEARN CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(C)cc3)CC2=O)CC1 ZINC000101038171 519925347 /nfs/dbraw/zinc/92/53/47/519925347.db2.gz DRZRENDZEPXRLC-UHFFFAOYSA-N 0 0 439.600 3.209 50 30 IGEARN CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000004199885 520260328 /nfs/dbraw/zinc/26/03/28/520260328.db2.gz DRNCGHOMGZPJMP-HXUWFJFHSA-N 0 0 443.503 3.491 50 30 IGEARN CCCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)cc1OCCC ZINC000012872111 520388471 /nfs/dbraw/zinc/38/84/71/520388471.db2.gz AKHFBMUXDNHEJN-UHFFFAOYSA-N 0 0 445.541 3.395 50 30 IGEARN CCOC(=O)C(N=Nc1ccccc1Cl)C(=O)CSc1nnc(C(F)(F)F)n1C ZINC000013469612 520396725 /nfs/dbraw/zinc/39/67/25/520396725.db2.gz XYCFOQIEOLWTPD-UUYOSTAYSA-N 0 0 449.842 3.180 50 30 IGEARN CCOC(=O)C1=C(CC)Nc2ccccc2NC1=NC(=O)Cc1n[nH]c(=O)c2ccccc12 ZINC000009493343 520509086 /nfs/dbraw/zinc/50/90/86/520509086.db2.gz HUTUDWZTQWAKJZ-UHFFFAOYSA-N 0 0 445.479 3.156 50 30 IGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009488379 521069450 /nfs/dbraw/zinc/06/94/50/521069450.db2.gz HTYNMUCPKWVZFS-DBWZVEGISA-N 0 0 430.551 3.277 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)ccc1OC ZINC000012412948 521089630 /nfs/dbraw/zinc/08/96/30/521089630.db2.gz NASZFCZDPGXVOD-WCJKSRRJSA-N 0 0 439.464 3.090 50 30 IGEARN CCOC(=O)c1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OC)c(OC)c3)NC2=O)cc1 ZINC000012125009 521477574 /nfs/dbraw/zinc/47/75/74/521477574.db2.gz MTKCUEFBJCZHKC-QMFLXTPQSA-N 0 0 441.509 3.045 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1 ZINC000012632088 521508863 /nfs/dbraw/zinc/50/88/63/521508863.db2.gz REUMFCBFJIDDKJ-LWVPEANGSA-N 0 0 441.509 3.462 50 30 IGEARN CCN1C/C(=C\c2ccc(-n3cncn3)cc2)C(=O)/C(=C\c2ccc(-n3cncn3)cc2)C1 ZINC000040047084 521541746 /nfs/dbraw/zinc/54/17/46/521541746.db2.gz PJGQADDEUCEDMZ-ZCJKAFFOSA-N 0 0 437.507 3.220 50 30 IGEARN COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002308062 522258795 /nfs/dbraw/zinc/25/87/95/522258795.db2.gz BNSJADPSPUNZKO-UYAOXDASSA-N 0 0 445.523 3.142 50 30 IGEARN CCn1c(SCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccc(Cl)cc1 ZINC000013100952 523232420 /nfs/dbraw/zinc/23/24/20/523232420.db2.gz LIGDRCODXUPZKR-FQEVSTJZSA-N 0 0 449.964 3.308 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000016699802 523276217 /nfs/dbraw/zinc/27/62/17/523276217.db2.gz BAXAFNXASWPEQY-HXUWFJFHSA-N 0 0 429.444 3.458 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccs1 ZINC000013483020 523665474 /nfs/dbraw/zinc/66/54/74/523665474.db2.gz OPNOQFNEPIKROC-ROOHIHILSA-N 0 0 447.553 3.329 50 30 IGEARN COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000017750137 524017992 /nfs/dbraw/zinc/01/79/92/524017992.db2.gz QIWFPZMUFVXVJK-DQBSXFRDSA-N 0 0 436.599 3.263 50 30 IGEARN COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)C=C[C@]4(C)CC[C@@H]23)CC1 ZINC000061991195 524557125 /nfs/dbraw/zinc/55/71/25/524557125.db2.gz ZPFCKLJVWGPBDI-MFSGBWHHSA-N 0 0 436.552 3.231 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)ccc2O1 ZINC000013110711 524977269 /nfs/dbraw/zinc/97/72/69/524977269.db2.gz QVBYWDGEQKGMRN-AOMKIAJQSA-N 0 0 444.491 3.270 50 30 IGEARN COc1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@H]2NC=C2C(=O)CCCC2=O)cc1 ZINC000101299352 525267954 /nfs/dbraw/zinc/26/79/54/525267954.db2.gz RSSQKIFECVKXRP-HJOGWXRNSA-N 0 0 443.507 3.207 50 30 IGEARN COc1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2NC=C2C(=O)CCCC2=O)cc1 ZINC000104768389 525269506 /nfs/dbraw/zinc/26/95/06/525269506.db2.gz RSSQKIFECVKXRP-RBZQAINGSA-N 0 0 443.507 3.207 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)ccc2O1 ZINC000013127173 525515311 /nfs/dbraw/zinc/51/53/11/525515311.db2.gz XEYQQLDFDXCYJJ-QVKFZJNVSA-N 0 0 433.464 3.468 50 30 IGEARN Cc1c(/N=C(\C#N)c2nnc(NC(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C ZINC000103635227 525522674 /nfs/dbraw/zinc/52/26/74/525522674.db2.gz CRXLPVDEDYEWRS-JJIBRWJFSA-N 0 0 443.492 3.233 50 30 IGEARN CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000021461359 525592031 /nfs/dbraw/zinc/59/20/31/525592031.db2.gz LXMNXHYXVVTRLF-JXFKEZNVSA-N 0 0 439.537 3.289 50 30 IGEARN C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(OCC#N)c2)C1=O ZINC000040145466 525894162 /nfs/dbraw/zinc/89/41/62/525894162.db2.gz LILSWQZMSPNWHQ-DEOSSOPVSA-N 0 0 428.448 3.148 50 30 IGEARN CSc1cccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009530012 526134307 /nfs/dbraw/zinc/13/43/07/526134307.db2.gz HKFHPCPECNALHC-SJORKVTESA-N 0 0 433.580 3.150 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000011907170 526457530 /nfs/dbraw/zinc/45/75/30/526457530.db2.gz HURABYDMRMGOGI-NPWLIUPYSA-N 0 0 432.542 3.450 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000013555365 526457896 /nfs/dbraw/zinc/45/78/96/526457896.db2.gz WLOFSCXKPNRHFK-UBVSJIKJSA-N 0 0 442.606 3.349 50 30 IGEARN N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21 ZINC000015925398 526466598 /nfs/dbraw/zinc/46/65/98/526466598.db2.gz QCKJHFDOKUVXDK-VAWYXSNFSA-N 0 0 448.548 3.101 50 30 IGEARN N#Cc1ccc(CSc2nnc(NC(=O)Cn3c(=O)cnc4ccccc43)s2)cc1 ZINC000021335292 526632206 /nfs/dbraw/zinc/63/22/06/526632206.db2.gz RQTGJRHUAGSSLJ-UHFFFAOYSA-N 0 0 434.506 3.051 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000012690643 526748726 /nfs/dbraw/zinc/74/87/26/526748726.db2.gz WTIQMNXVFKKUKN-UHFFFAOYSA-N 0 0 445.544 3.301 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCN([C@@H](C(=O)N2CCCC2)c2ccccc2)CC1 ZINC000012898402 526786176 /nfs/dbraw/zinc/78/61/76/526786176.db2.gz AWWZKGDSBAHRAG-OAQYLSRUSA-N 0 0 431.496 3.292 50 30 IGEARN N=C(NOC(=O)CCn1cccc(C(F)(F)F)c1=O)c1ccc(OC(F)(F)F)cc1 ZINC000012369868 526803171 /nfs/dbraw/zinc/80/31/71/526803171.db2.gz UWTXSVRHIJYBOL-UHFFFAOYSA-N 0 0 437.296 3.020 50 30 IGEARN Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c(C#N)c1C ZINC000020836537 526883115 /nfs/dbraw/zinc/88/31/15/526883115.db2.gz PNHSYLSZRAZNJK-CHWSQXEVSA-N 0 0 433.555 3.287 50 30 IGEARN NC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000100253495 526890713 /nfs/dbraw/zinc/89/07/13/526890713.db2.gz ZNSVGYQTWKGMAU-YDYQWRGPSA-N 0 0 437.521 3.334 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000009045264 526951252 /nfs/dbraw/zinc/95/12/52/526951252.db2.gz BJIIULZZOCNIRH-LFVOPCPISA-N 0 0 430.501 3.031 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000013571823 527220989 /nfs/dbraw/zinc/22/09/89/527220989.db2.gz ZRGIXEWYGWIAHE-NCUQJHPUSA-N 0 0 448.997 3.222 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1=Cc2cc(Cl)ccc2OC1 ZINC000035388218 527369385 /nfs/dbraw/zinc/36/93/85/527369385.db2.gz ISEUPIBCGVBZDO-UHFFFAOYSA-N 0 0 431.901 3.225 50 30 IGEARN O=C(CNC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000049548160 527467981 /nfs/dbraw/zinc/46/79/81/527467981.db2.gz LTHJVHKEAVYLLH-UHFFFAOYSA-N 0 0 429.550 3.101 50 30 IGEARN O=C(/C=C/c1ccc(Br)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012853609 527606452 /nfs/dbraw/zinc/60/64/52/527606452.db2.gz DAVVIMVPMYDJCN-XVNBXDOJSA-N 0 0 442.356 3.428 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1 ZINC000009448956 527661834 /nfs/dbraw/zinc/66/18/34/527661834.db2.gz PPKUJTPEJZWDCA-DBWZVEGISA-N 0 0 428.535 3.490 50 30 IGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000000703106 555543625 /nfs/dbraw/zinc/54/36/25/555543625.db2.gz CEEGVYLTFVNCTN-AUUYWEPGSA-N 0 0 427.478 3.277 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000000861203 555572413 /nfs/dbraw/zinc/57/24/13/555572413.db2.gz MEHNCGXLNKGMRW-QVKFZJNVSA-N 0 0 427.497 3.394 50 30 IGEARN NC(=O)COc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000001113159 555632998 /nfs/dbraw/zinc/63/29/98/555632998.db2.gz LDIGUXNDNZXHNX-UHFFFAOYSA-N 0 0 445.313 3.014 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002796965 555822843 /nfs/dbraw/zinc/82/28/43/555822843.db2.gz ODGMOVPXAFHYCJ-FQEVSTJZSA-N 0 0 425.485 3.058 50 30 IGEARN CCOc1ccc(-n2c(O)cc(SC(N)=NN=Cc3ccnc4ccccc34)c2O)cc1 ZINC000003022741 556157358 /nfs/dbraw/zinc/15/73/58/556157358.db2.gz SABKBXSAUVSONV-MOYYISEASA-N 0 0 447.520 3.347 50 30 IGEARN Cc1c(NC(=S)NN=CC=Cc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000008684188 556199564 /nfs/dbraw/zinc/19/95/64/556199564.db2.gz VJYBNRBCZAEGCX-WVBMQZLASA-N 0 0 436.497 3.378 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008837927 556226382 /nfs/dbraw/zinc/22/63/82/556226382.db2.gz PNBWEKULLDLTJX-LJQANCHMSA-N 0 0 430.888 3.234 50 30 IGEARN CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000008871157 556229643 /nfs/dbraw/zinc/22/96/43/556229643.db2.gz DNJLSGNTFNCKMH-QFIPXVFZSA-N 0 0 449.580 3.427 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000008996688 556239922 /nfs/dbraw/zinc/23/99/22/556239922.db2.gz ANZQXWZLYWSBES-OAQYLSRUSA-N 0 0 429.432 3.026 50 30 IGEARN Cc1ccc(NC(=S)N/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(C)c1 ZINC000009265585 556270725 /nfs/dbraw/zinc/27/07/25/556270725.db2.gz YOFLZGFNPOTKBO-AFUMVMLFSA-N 0 0 449.580 3.437 50 30 IGEARN Nc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC(=O)c3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000013839614 556317611 /nfs/dbraw/zinc/31/76/11/556317611.db2.gz WFYMSLVCNMADQC-GOSISDBHSA-N 0 0 428.448 3.136 50 30 IGEARN N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000014252593 556409552 /nfs/dbraw/zinc/40/95/52/556409552.db2.gz MMSXXJKOISHIQS-FQEVSTJZSA-N 0 0 440.521 3.264 50 30 IGEARN N#Cc1ccc(OCCN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000032652446 556413877 /nfs/dbraw/zinc/41/38/77/556413877.db2.gz OICYQMTYQGPSGM-UHFFFAOYSA-N 0 0 440.352 3.250 50 30 IGEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)c1C#N ZINC000032878856 556502525 /nfs/dbraw/zinc/50/25/25/556502525.db2.gz KRQJKCKSFKEWMK-KRWDZBQOSA-N 0 0 444.491 3.266 50 30 IGEARN COc1ccc(N(C(=N)Nc2nc(C)cc(C)n2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000015952611 556569165 /nfs/dbraw/zinc/56/91/65/556569165.db2.gz NGHXVDYCICYXRX-UHFFFAOYSA-N 0 0 425.514 3.252 50 30 IGEARN COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(OC)c(OC)c2)CC1 ZINC000022938968 556581638 /nfs/dbraw/zinc/58/16/38/556581638.db2.gz NEXAYCFDMKKNTH-UHFFFAOYSA-N 0 0 442.516 3.206 50 30 IGEARN N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc32)cc1 ZINC000032926517 556655402 /nfs/dbraw/zinc/65/54/02/556655402.db2.gz RQHFFZWXAOFAIP-UHFFFAOYSA-N 0 0 441.509 3.267 50 30 IGEARN C[C@@H](C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000248079071 556661108 /nfs/dbraw/zinc/66/11/08/556661108.db2.gz IHIKQFVUYLRJCD-BDXSIMOUSA-N 0 0 425.533 3.258 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1cccc(OCc2ccccc2)c1 ZINC000017144444 556669935 /nfs/dbraw/zinc/66/99/35/556669935.db2.gz JGBGRWQIONQJAF-OAQYLSRUSA-N 0 0 443.503 3.228 50 30 IGEARN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccn3)o2)c(C#N)c1C ZINC000013566173 556697371 /nfs/dbraw/zinc/69/73/71/556697371.db2.gz QOOKNKHVPMNWAX-UHFFFAOYSA-N 0 0 429.483 3.281 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)c(C)n1 ZINC000013718476 556717158 /nfs/dbraw/zinc/71/71/58/556717158.db2.gz ALDUTPPZIVAJDJ-FQEVSTJZSA-N 0 0 435.459 3.098 50 30 IGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F ZINC000013723840 556718992 /nfs/dbraw/zinc/71/89/92/556718992.db2.gz CAXCSUBOFHBCCL-FQEVSTJZSA-N 0 0 437.475 3.041 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019300861 556735284 /nfs/dbraw/zinc/73/52/84/556735284.db2.gz AJPZQZSDRCNVBV-LJQANCHMSA-N 0 0 428.441 3.491 50 30 IGEARN N#CCCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1 ZINC000003338240 556812769 /nfs/dbraw/zinc/81/27/69/556812769.db2.gz KHOIYILJDSTWQF-UHFFFAOYSA-N 0 0 438.487 3.429 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] ZINC000019629720 556832078 /nfs/dbraw/zinc/83/20/78/556832078.db2.gz YIZDARRTKYQJSN-OAQYLSRUSA-N 0 0 439.512 3.366 50 30 IGEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000019646233 556840536 /nfs/dbraw/zinc/84/05/36/556840536.db2.gz RCPKNPDCYVEQEE-TUIFFPIZSA-N 0 0 447.553 3.497 50 30 IGEARN COc1cc(C=CC(=O)OCC(=O)c2ccc(NC(C)=O)cc2F)ccc1OCC#N ZINC000008777765 556846085 /nfs/dbraw/zinc/84/60/85/556846085.db2.gz PLRKUJADTMUEPV-XBXARRHUSA-N 0 0 426.400 3.134 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC ZINC000020029097 556968099 /nfs/dbraw/zinc/96/80/99/556968099.db2.gz YTSGDNAVUVXJEX-VIZZQPHQSA-N 0 0 427.497 3.261 50 30 IGEARN COc1cc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)cc(OC)c1 ZINC000046126620 557038437 /nfs/dbraw/zinc/03/84/37/557038437.db2.gz AWGFWWDQSWVAFN-UHFFFAOYSA-N 0 0 434.452 3.226 50 30 IGEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(Br)c1)c1ccc(F)cc1 ZINC000046135124 557041893 /nfs/dbraw/zinc/04/18/93/557041893.db2.gz NYGXVMAVQKYGEC-UHFFFAOYSA-N 0 0 449.324 3.118 50 30 IGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000101219119 557120363 /nfs/dbraw/zinc/12/03/63/557120363.db2.gz XIDLOKKDDDXYCD-QCLNCQLRSA-N 0 0 443.550 3.199 50 30 IGEARN COc1ccc(Br)cc1CN(C)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000017957720 557130445 /nfs/dbraw/zinc/13/04/45/557130445.db2.gz OPIYEYALGMPGOG-UHFFFAOYSA-N 0 0 432.318 3.226 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(OC)cc3)S2)cc1 ZINC000000662256 557131107 /nfs/dbraw/zinc/13/11/07/557131107.db2.gz GZNYEJVGPRLRJY-IPVOUAOMSA-N 0 0 441.509 3.462 50 30 IGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)nc1C ZINC000024831040 557166079 /nfs/dbraw/zinc/16/60/79/557166079.db2.gz ORMJCXSYUWKXRN-UHFFFAOYSA-N 0 0 442.570 3.170 50 30 IGEARN Cc1cc(C)c(N(C[C@H](O)Cn2cc(/C=N/O)c3ccccc32)S(C)(=O)=O)c(C)c1 ZINC000100902771 557199630 /nfs/dbraw/zinc/19/96/30/557199630.db2.gz RFUDFYNZJVQJFU-XLHYMUBZSA-N 0 0 429.542 3.202 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100975406 557210024 /nfs/dbraw/zinc/21/00/24/557210024.db2.gz LYGPOKZVGMQIDD-QCLNCQLRSA-N 0 0 445.566 3.341 50 30 IGEARN COc1cc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O ZINC000025584523 557217626 /nfs/dbraw/zinc/21/76/26/557217626.db2.gz NJFUTNDTTYTGEJ-AWEZNQCLSA-N 0 0 442.253 3.003 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCSc3ccccc32)CC1 ZINC000018134473 557242489 /nfs/dbraw/zinc/24/24/89/557242489.db2.gz YLTLMRRCZWXBJM-LJQANCHMSA-N 0 0 441.578 3.312 50 30 IGEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000018195760 557247961 /nfs/dbraw/zinc/24/79/61/557247961.db2.gz KHFJCPHFJMJARK-IBGZPJMESA-N 0 0 433.464 3.453 50 30 IGEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCc2ccccn2)C[C@H]1C ZINC000604404939 557248145 /nfs/dbraw/zinc/24/81/45/557248145.db2.gz JTRDDJCFVUBLTB-ZLOXQWCVSA-N 0 0 442.899 3.391 50 30 IGEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)C12 ZINC000018198307 557250111 /nfs/dbraw/zinc/25/01/11/557250111.db2.gz LOVNLQFATJFHPC-OVWNDWIMSA-N 0 0 437.437 3.392 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccccc3F)C2)cc1OC ZINC000018199090 557250775 /nfs/dbraw/zinc/25/07/75/557250775.db2.gz JXZRHFQEQXYFML-YEJXKQKISA-N 0 0 435.459 3.432 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccccc3F)C2)cc1OC ZINC000018199093 557250834 /nfs/dbraw/zinc/25/08/34/557250834.db2.gz JXZRHFQEQXYFML-ZSEKCTLFSA-N 0 0 435.459 3.432 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OC)c1 ZINC000027020912 557255288 /nfs/dbraw/zinc/25/52/88/557255288.db2.gz SGEAMLWTVLFEAV-NRFANRHFSA-N 0 0 439.464 3.081 50 30 IGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000101309559 557271820 /nfs/dbraw/zinc/27/18/20/557271820.db2.gz ZFVGKOYUKPDIAA-DZNXQGIDSA-N 0 0 436.505 3.199 50 30 IGEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C(=O)NC1=S ZINC000002909244 557316521 /nfs/dbraw/zinc/31/65/21/557316521.db2.gz VILFHDVOHXLMJY-LFIBNONCSA-N 0 0 426.469 3.226 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC ZINC000102508531 557348966 /nfs/dbraw/zinc/34/89/66/557348966.db2.gz GYMGOEOFPCTVPE-NHFXJNLRSA-N 0 0 441.480 3.089 50 30 IGEARN O=C([O-])c1ccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000102590453 557356966 /nfs/dbraw/zinc/35/69/66/557356966.db2.gz YRYIQARQDFRDFB-IBGZPJMESA-N 0 0 426.492 3.102 50 30 IGEARN CN(CC(=O)Oc1ccc(Br)cc1Cl)S(=O)(=O)c1ccc(C#N)cc1 ZINC000024441980 557359670 /nfs/dbraw/zinc/35/96/70/557359670.db2.gz WBNCAUJPRMQONQ-UHFFFAOYSA-N 0 0 443.706 3.200 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000102626479 557360242 /nfs/dbraw/zinc/36/02/42/557360242.db2.gz JMYHRIMEWGDJQL-FTFAEBDGSA-N 0 0 440.999 3.241 50 30 IGEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCOC ZINC000102699958 557365381 /nfs/dbraw/zinc/36/53/81/557365381.db2.gz QTTUFOQFYGBRSV-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4ccccn4c3=O)n2C(C)C)cc1[N+](=O)[O-] ZINC000011690772 557369778 /nfs/dbraw/zinc/36/97/78/557369778.db2.gz YKLJFJFQYSZXTR-LHLOQNFPSA-N 0 0 442.435 3.060 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC ZINC000102719093 557375125 /nfs/dbraw/zinc/37/51/25/557375125.db2.gz ABTUFDMLDHAOKK-YDJIHCHBSA-N 0 0 441.480 3.089 50 30 IGEARN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000102739023 557380261 /nfs/dbraw/zinc/38/02/61/557380261.db2.gz QWTVPUYLAMMGJL-NHFXJNLRSA-N 0 0 448.479 3.061 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000102750680 557382874 /nfs/dbraw/zinc/38/28/74/557382874.db2.gz NGFHZZRKXRULLF-HVESIFNPSA-N 0 0 426.498 3.370 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1C ZINC000102803344 557385539 /nfs/dbraw/zinc/38/55/39/557385539.db2.gz HQENQDMUCJNWOJ-JBCNATCCSA-N 0 0 432.480 3.107 50 30 IGEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102861881 557402558 /nfs/dbraw/zinc/40/25/58/557402558.db2.gz BMKDIAQJIDESOQ-CMBUBREUSA-N 0 0 429.494 3.366 50 30 IGEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000102861871 557402599 /nfs/dbraw/zinc/40/25/99/557402599.db2.gz BMKDIAQJIDESOQ-BXAQKGHLSA-N 0 0 429.494 3.366 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1OC ZINC000102864065 557403599 /nfs/dbraw/zinc/40/35/99/557403599.db2.gz FNMBVHZPEGSWKX-JBCNATCCSA-N 0 0 431.448 3.116 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000104215307 557452881 /nfs/dbraw/zinc/45/28/81/557452881.db2.gz SXWQZMLWKWISBQ-GHNGSUTGSA-N 0 0 432.929 3.155 50 30 IGEARN COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1OC ZINC000104222042 557453699 /nfs/dbraw/zinc/45/36/99/557453699.db2.gz BEZFBOLCRQQFNO-DPEHCCBOSA-N 0 0 429.479 3.243 50 30 IGEARN C=C(C)CN1CCN(c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000104798410 557461985 /nfs/dbraw/zinc/46/19/85/557461985.db2.gz NYOXDSCOBHSMEA-QRQLOZEOSA-N 0 0 426.517 3.219 50 30 IGEARN C=CCn1c2ccccc2nc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000012046108 557525333 /nfs/dbraw/zinc/52/53/33/557525333.db2.gz HGYVCZJBFDTMFR-KRWDZBQOSA-N 0 0 433.599 3.273 50 30 IGEARN C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C(=O)NC1=S ZINC000002994404 557678402 /nfs/dbraw/zinc/67/84/02/557678402.db2.gz YLNMDTKCKVBILT-XYOKQWHBSA-N 0 0 439.331 3.059 50 30 IGEARN N#Cc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 ZINC000003331726 562934305 /nfs/dbraw/zinc/93/43/05/562934305.db2.gz GFWPLEDGUFLMNY-UHFFFAOYSA-N 0 0 425.400 3.154 50 30 IGEARN C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1 ZINC000004082737 562941606 /nfs/dbraw/zinc/94/16/06/562941606.db2.gz RYOZWLXSSKAVIJ-SFHVURJKSA-N 0 0 443.507 3.301 50 30 aggregator IGEARN COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008872272 562965495 /nfs/dbraw/zinc/96/54/95/562965495.db2.gz XDIVXCLOIZIXDW-PXLXIMEGSA-N 0 0 440.508 3.215 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000008973870 562966419 /nfs/dbraw/zinc/96/64/19/562966419.db2.gz UGDAJKIKSDAHII-DBWZVEGISA-N 0 0 434.583 3.461 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009581031 562973536 /nfs/dbraw/zinc/97/35/36/562973536.db2.gz PFVOIHMNXBYXST-DBWZVEGISA-N 0 0 435.615 3.324 50 30 IGEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C#N)c3)c12 ZINC000009873135 562977697 /nfs/dbraw/zinc/97/76/97/562977697.db2.gz QRAKEBHLLAMHTC-QGZVFWFLSA-N 0 0 435.509 3.101 50 30 IGEARN N#Cc1ccccc1COC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O ZINC000025081492 568635731 /nfs/dbraw/zinc/63/57/31/568635731.db2.gz WBFXUULWQCHGJB-UHFFFAOYSA-N 0 0 427.254 3.440 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(SC)cc1 ZINC000003646330 568752596 /nfs/dbraw/zinc/75/25/96/568752596.db2.gz BRXWDZHOUOSVCD-QGZVFWFLSA-N 0 0 447.516 3.070 50 30 IGEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046128476 568788455 /nfs/dbraw/zinc/78/84/55/568788455.db2.gz AVXWVNHFAPKCRN-UHFFFAOYSA-N 0 0 448.479 3.268 50 30 IGEARN C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000084715031 568800310 /nfs/dbraw/zinc/80/03/10/568800310.db2.gz ILIBPDODKPHDEG-KRWDZBQOSA-N 0 0 431.471 3.417 50 30 IGEARN CC[C@@H]1Oc2cc([C@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O ZINC000084735435 568800463 /nfs/dbraw/zinc/80/04/63/568800463.db2.gz CMKJGWSBLVHJJC-RBZFPXEDSA-N 0 0 446.511 3.137 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1 ZINC000014943989 568800624 /nfs/dbraw/zinc/80/06/24/568800624.db2.gz OWWTYBYUQAFAIE-GTQRCTGISA-N 0 0 439.464 3.090 50 30 IGEARN C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccc(F)cc2)cc1 ZINC000008915367 568817621 /nfs/dbraw/zinc/81/76/21/568817621.db2.gz UPGCDXJJHFSKMR-UWVAXJGDSA-N 0 0 438.377 3.494 50 30 IGEARN CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)C#Cc2ccccc2)C3)cc1 ZINC000011839594 568820802 /nfs/dbraw/zinc/82/08/02/568820802.db2.gz GRUBUFZCELNWHL-NRFANRHFSA-N 0 0 431.513 3.229 50 30 IGEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S ZINC000015723080 568828720 /nfs/dbraw/zinc/82/87/20/568828720.db2.gz FVOXVTRZGSCROX-BOPFTXTBSA-N 0 0 426.469 3.226 50 30 IGEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 ZINC000016206762 568829340 /nfs/dbraw/zinc/82/93/40/568829340.db2.gz RFSIUIYLZWYFBI-UHFFFAOYSA-N 0 0 439.562 3.228 50 30 IGEARN C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000000630225 568832014 /nfs/dbraw/zinc/83/20/14/568832014.db2.gz KHHJFRQMIPBMPF-ZIAGYGMSSA-N 0 0 433.599 3.156 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1 ZINC000002447996 568836002 /nfs/dbraw/zinc/83/60/02/568836002.db2.gz QVUVRZVGCZOGDV-UHFFFAOYSA-N 0 0 431.319 3.414 50 30 IGEARN C=CCN(Cc1cccs1)C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1 ZINC000024451356 568860575 /nfs/dbraw/zinc/86/05/75/568860575.db2.gz ASLUXQRFPSHPQM-OAHLLOKOSA-N 0 0 430.526 3.342 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 ZINC000217604623 568883305 /nfs/dbraw/zinc/88/33/05/568883305.db2.gz VXHDNWGFOLWMBG-GDIGMMSISA-N 0 0 438.505 3.077 50 30 IGEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc(Br)c(Br)s1 ZINC000009961105 568884217 /nfs/dbraw/zinc/88/42/17/568884217.db2.gz JOZIVLCYOUDXIC-CYBMUJFWSA-N 0 0 438.141 3.484 50 30 IGEARN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)O1 ZINC000253504052 568920192 /nfs/dbraw/zinc/92/01/92/568920192.db2.gz NJHZLTMLCXGLPG-IWDLRAQVSA-N 0 0 430.541 3.330 50 30 IGEARN C[C@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(C#N)c3)cc2NC1=O ZINC000065078330 569100502 /nfs/dbraw/zinc/10/05/02/569100502.db2.gz XWBPNRGIHSBDPV-ZDUSSCGKSA-N 0 0 429.523 3.041 50 30 IGEARN COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O ZINC000065113540 569108433 /nfs/dbraw/zinc/10/84/33/569108433.db2.gz MHNYSHXXHPAVGE-UHFFFAOYSA-N 0 0 441.491 3.412 50 30 IGEARN C=C1C(N2CCCN(C(=O)c3cccc(C#N)c3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000065239439 569120529 /nfs/dbraw/zinc/12/05/29/569120529.db2.gz LZMWJMMVWFYZSD-UHFFFAOYSA-N 0 0 448.548 3.188 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1 ZINC000016993920 569169851 /nfs/dbraw/zinc/16/98/51/569169851.db2.gz GJKVLXQMBFSUON-KGUVVTLUSA-N 0 0 448.519 3.092 50 30 IGEARN COc1c(/C=C2\SC(=NN=Cc3ccc([N+](=O)[O-])cc3)NC2=O)cccc1[N+](=O)[O-] ZINC000252613427 569197369 /nfs/dbraw/zinc/19/73/69/569197369.db2.gz JBEVJOJOZYCMOV-BARLHGRQSA-N 0 0 427.398 3.106 50 30 IGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(OCC)cc1 ZINC000252676173 569210352 /nfs/dbraw/zinc/21/03/52/569210352.db2.gz WFQAOCWGECGFNC-UHFFFAOYSA-N 0 0 441.491 3.379 50 30 IGEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1 ZINC000002255370 569216819 /nfs/dbraw/zinc/21/68/19/569216819.db2.gz WJTPIPODWCWOOO-BMAFUFKNSA-N 0 0 428.496 3.266 50 30 IGEARN O=C(CO/N=C/c1c(-c2ccc(Br)cc2)nc2sccn12)N1CCOCC1 ZINC000008857195 569291487 /nfs/dbraw/zinc/29/14/87/569291487.db2.gz UDXIQCUVQLKKNC-RGVLZGJSSA-N 0 0 449.330 3.035 50 30 IGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1c(F)cccc1F ZINC000009158092 569293978 /nfs/dbraw/zinc/29/39/78/569293978.db2.gz ZEZYGOLRCAGXKY-VFCFBJKWSA-N 0 0 433.418 3.259 50 30 IGEARN C=CCNS(=O)(=O)Cc1ccc(NC(=O)C(=O)N[C@H](CC)c2ccc(Cl)cc2)cc1 ZINC000078824577 569319450 /nfs/dbraw/zinc/31/94/50/569319450.db2.gz CDSZRZFWFAPGLT-LJQANCHMSA-N 0 0 449.960 3.151 50 30 IGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020309183 569359550 /nfs/dbraw/zinc/35/95/50/569359550.db2.gz YEWVJSQDPBZIGQ-SFHVURJKSA-N 0 0 445.859 3.094 50 30 IGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020309181 569359650 /nfs/dbraw/zinc/35/96/50/569359650.db2.gz VNOGWAOUDNBPIH-GOSISDBHSA-N 0 0 445.859 3.094 50 30 IGEARN C=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n32)CC1 ZINC000096281473 569389926 /nfs/dbraw/zinc/38/99/26/569389926.db2.gz FZYVVIJKLGBBIT-UHFFFAOYSA-N 0 0 437.891 3.209 50 30 IGEARN COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2-c2ccc(OC)cc2)cc1 ZINC000002623619 569411386 /nfs/dbraw/zinc/41/13/86/569411386.db2.gz BFOONVSKBMSGCO-UHFFFAOYSA-N 0 0 437.525 3.416 50 30 IGEARN N#Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O ZINC000002653066 569415095 /nfs/dbraw/zinc/41/50/95/569415095.db2.gz ZHGNSUYJQOKPBU-UHFFFAOYSA-N 0 0 443.390 3.293 50 30 IGEARN Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CCC3)cc1I ZINC000002781192 569421015 /nfs/dbraw/zinc/42/10/15/569421015.db2.gz VQALABRBHHCHDD-UHFFFAOYSA-N 0 0 426.283 3.247 50 30 IGEARN N#Cc1c(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cn2ccccc12 ZINC000057332439 569431089 /nfs/dbraw/zinc/43/10/89/569431089.db2.gz AQHUDGDTTMBABF-UHFFFAOYSA-N 0 0 444.926 3.332 50 30 IGEARN C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000030595405 569444385 /nfs/dbraw/zinc/44/43/85/569444385.db2.gz VSJZAQKULCSXMN-QGZVFWFLSA-N 0 0 431.496 3.296 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1C1CC1 ZINC000003304338 569445174 /nfs/dbraw/zinc/44/51/74/569445174.db2.gz LOPMANPTHLMFLM-HNNXBMFYSA-N 0 0 438.557 3.259 50 30 IGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)Cc2ccc(OC)cc2OC)nc1C ZINC000030672687 569446060 /nfs/dbraw/zinc/44/60/60/569446060.db2.gz IRJVJFJMOGENHA-UHFFFAOYSA-N 0 0 431.543 3.383 50 30 IGEARN COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000003371994 569448498 /nfs/dbraw/zinc/44/84/98/569448498.db2.gz PSNFNHCPDVDUJW-UHFFFAOYSA-N 0 0 426.527 3.132 50 30 IGEARN CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccc(Br)cc2c1=O ZINC000003374221 569448624 /nfs/dbraw/zinc/44/86/24/569448624.db2.gz CKXRCVQSAJLZNP-GOSISDBHSA-N 0 0 437.363 3.325 50 30 IGEARN COc1ccc(Br)cc1C(=O)CCC(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000058173203 569449611 /nfs/dbraw/zinc/44/96/11/569449611.db2.gz NGKUWKWQOZHCJE-UHFFFAOYSA-N 0 0 445.269 3.474 50 30 IGEARN Cc1oc(C(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000038489361 569463093 /nfs/dbraw/zinc/46/30/93/569463093.db2.gz WQHLMHBUQBWWON-RYUDHWBXSA-N 0 0 437.905 3.163 50 30 IGEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000008768359 569474961 /nfs/dbraw/zinc/47/49/61/569474961.db2.gz SSQDRLUMCXFCFE-YJJPMGAVSA-N 0 0 428.510 3.041 50 30 IGEARN Cc1ccsc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000008835130 569477976 /nfs/dbraw/zinc/47/79/76/569477976.db2.gz INLAAVIPCOMCMG-LJQANCHMSA-N 0 0 444.528 3.496 50 30 IGEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)c1 ZINC000008844473 569478594 /nfs/dbraw/zinc/47/85/94/569478594.db2.gz TZRQJQLNVBPQQS-UHFFFAOYSA-N 0 0 448.479 3.201 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008987968 569494896 /nfs/dbraw/zinc/49/48/96/569494896.db2.gz UPRYRKUHEYLXGP-LJQANCHMSA-N 0 0 445.468 3.229 50 30 IGEARN CCOc1ccc(/C=N/N2CC(=O)N3CCc4c5ccccc5[nH]c4[C@]3(C)C2=O)cc1OC ZINC000009033946 569497228 /nfs/dbraw/zinc/49/72/28/569497228.db2.gz SIQQSLXWQBWWQN-JRCVBZDQSA-N 0 0 446.507 3.051 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009070886 569500107 /nfs/dbraw/zinc/50/01/07/569500107.db2.gz QQBOBELTNZZFKW-QFIPXVFZSA-N 0 0 448.523 3.181 50 30 IGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309654 569521625 /nfs/dbraw/zinc/52/16/25/569521625.db2.gz ISENVSQBVQMUBI-YDGRJCAWSA-N 0 0 426.869 3.370 50 30 IGEARN COC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000009317509 569522346 /nfs/dbraw/zinc/52/23/46/569522346.db2.gz VCWHAXRRYTVDPE-OQKWZONESA-N 0 0 442.457 3.090 50 30 IGEARN COC(=O)c1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1 ZINC000009422476 569532922 /nfs/dbraw/zinc/53/29/22/569532922.db2.gz XNUCIOCVXLRTPO-XSFVSMFZSA-N 0 0 434.473 3.297 50 30 IGEARN COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009437935 569534948 /nfs/dbraw/zinc/53/49/48/569534948.db2.gz IZJGVNLTGOTNHM-MRXNPFEDSA-N 0 0 443.525 3.147 50 30 IGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000009447147 569536023 /nfs/dbraw/zinc/53/60/23/569536023.db2.gz YSKYGXACGDRDLS-NCCQTLTRSA-N 0 0 438.590 3.436 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009450319 569536267 /nfs/dbraw/zinc/53/62/67/569536267.db2.gz UCIHICJJPQJHLX-MCYOWCNASA-N 0 0 426.972 3.246 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009451643 569536447 /nfs/dbraw/zinc/53/64/47/569536447.db2.gz NEGZNXYYZBCJGG-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000009487001 569539631 /nfs/dbraw/zinc/53/96/31/569539631.db2.gz TYLCTUUIYHZJGF-FWRKBDRZSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000009488258 569539875 /nfs/dbraw/zinc/53/98/75/569539875.db2.gz KHORGSUJGCWIGA-MMCXBBQTSA-N 0 0 438.590 3.436 50 30 IGEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nncn2-c2ccccc2)c1C#N ZINC000009546879 569546343 /nfs/dbraw/zinc/54/63/43/569546343.db2.gz SHHKKCNANGEDOO-SFHVURJKSA-N 0 0 436.541 3.467 50 30 IGEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCOC ZINC000009556950 569546860 /nfs/dbraw/zinc/54/68/60/569546860.db2.gz VQBRCTRCUDHTTE-VWLOTQADSA-N 0 0 434.492 3.131 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009580939 569548899 /nfs/dbraw/zinc/54/88/99/569548899.db2.gz UQOCFKWBLXQZFK-DQBSXFRDSA-N 0 0 434.583 3.461 50 30 IGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2C1 ZINC000009639400 569555160 /nfs/dbraw/zinc/55/51/60/569555160.db2.gz GRIDPCUVDLBNIA-UHFFFAOYSA-N 0 0 445.497 3.412 50 30 IGEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N)c1ccc(F)cc1 ZINC000009662550 569557153 /nfs/dbraw/zinc/55/71/53/569557153.db2.gz AEWOCRIACWEOHN-UHFFFAOYSA-N 0 0 430.896 3.490 50 30 IGEARN C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009665006 569557524 /nfs/dbraw/zinc/55/75/24/569557524.db2.gz GZTXSLPHCCZARY-STQMWFEESA-N 0 0 432.575 3.173 50 30 IGEARN N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000009713894 569562737 /nfs/dbraw/zinc/56/27/37/569562737.db2.gz NBRJWLZDVLBGMH-UHFFFAOYSA-N 0 0 448.888 3.159 50 30 IGEARN C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S ZINC000009907604 569573163 /nfs/dbraw/zinc/57/31/63/569573163.db2.gz CNROWBZKNBNYLT-UDWIEESQSA-N 0 0 426.501 3.374 50 30 IGEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1nc(N)nc(N)n1 ZINC000009949574 569574260 /nfs/dbraw/zinc/57/42/60/569574260.db2.gz BEBKOTJFCYYYQW-UHFFFAOYSA-N 0 0 446.540 3.352 50 30 IGEARN CC[C@@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000010278767 569580383 /nfs/dbraw/zinc/58/03/83/569580383.db2.gz OZWNJJHHYNUFTL-DYESRHJHSA-N 0 0 426.538 3.418 50 30 IGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1C#N ZINC000008939546 132298483 /nfs/dbraw/zinc/29/84/83/132298483.db2.gz IJNLNWMFBBFXSF-UHFFFAOYSA-N 0 0 428.540 3.181 50 30 IGEARN C=CCN(C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)c1nc(-c2ccccc2)cs1 ZINC000040052102 518730856 /nfs/dbraw/zinc/73/08/56/518730856.db2.gz FHDJWPGNHSPHCI-FQEVSTJZSA-N 0 0 431.521 3.449 50 30 IGEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)CC(C)C ZINC000036069951 518746849 /nfs/dbraw/zinc/74/68/49/518746849.db2.gz BOVRPUQXXFPODR-UHFFFAOYSA-N 0 0 435.572 3.161 50 30 IGEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccs1 ZINC000036062832 518746906 /nfs/dbraw/zinc/74/69/06/518746906.db2.gz RQNHBIPCMZNOPR-UHFFFAOYSA-N 0 0 447.564 3.182 50 30 IGEARN C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccn(C)c2)CC1 ZINC000012937228 518780569 /nfs/dbraw/zinc/78/05/69/518780569.db2.gz ZOCNIPNHVBMJIT-UHFFFAOYSA-N 0 0 442.006 3.356 50 30 IGEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000009045358 518796679 /nfs/dbraw/zinc/79/66/79/518796679.db2.gz QTDCCEOBLFBKPM-UHFFFAOYSA-N 0 0 426.498 3.380 50 30 IGEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000035834860 518856377 /nfs/dbraw/zinc/85/63/77/518856377.db2.gz VOIHUNWWFQRJFD-QFIPXVFZSA-N 0 0 437.471 3.392 50 30 IGEARN C=CCN1CC(=O)N2[C@H](c3ccc(OC)cc3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002102073 518857697 /nfs/dbraw/zinc/85/76/97/518857697.db2.gz DTZIPHXAKGKTSN-GBXCKJPGSA-N 0 0 431.492 3.056 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2C)CC1 ZINC000036212126 518917041 /nfs/dbraw/zinc/91/70/41/518917041.db2.gz AKHCOKKORUMFLW-QHCPKHFHSA-N 0 0 433.552 3.256 50 30 IGEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1 ZINC000009234025 518929557 /nfs/dbraw/zinc/92/95/57/518929557.db2.gz LJXSZMOPFYBXIA-IBGZPJMESA-N 0 0 435.524 3.284 50 30 IGEARN C=CCNC(=O)c1ccccc1N1C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@@]2(C)C1=O ZINC000012866221 518938254 /nfs/dbraw/zinc/93/82/54/518938254.db2.gz UQCZEJFMDVEECK-VWLOTQADSA-N 0 0 444.491 3.332 50 30 IGEARN C=CCOc1ccc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1OC ZINC000013099458 519024589 /nfs/dbraw/zinc/02/45/89/519024589.db2.gz HAWPCCYOZMUVIC-MRXNPFEDSA-N 0 0 437.496 3.096 50 30 IGEARN C=CCc1c(OCC(=O)Nc2ccc(NC(C)=O)cc2)ccc2ncn(CC=C)c(=O)c21 ZINC000020717245 519121849 /nfs/dbraw/zinc/12/18/49/519121849.db2.gz JPLCDKZCKIVJRK-UHFFFAOYSA-N 0 0 432.480 3.287 50 30 IGEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)n[nH]c1=S ZINC000012823672 519194544 /nfs/dbraw/zinc/19/45/44/519194544.db2.gz XAUVECYQRAKUOH-UHFFFAOYSA-N 0 0 432.487 3.343 50 30 IGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CCc2nc(-c3ccco3)no2)nc1C ZINC000024833935 519198203 /nfs/dbraw/zinc/19/82/03/519198203.db2.gz VTUMCGDDUIKMHR-UHFFFAOYSA-N 0 0 443.514 3.399 50 30 IGEARN CCCCCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000035241020 520140155 /nfs/dbraw/zinc/14/01/55/520140155.db2.gz GDCJZOGLEMYTAC-MTJSOVHGSA-N 0 0 447.337 3.212 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC ZINC000033936492 520211804 /nfs/dbraw/zinc/21/18/04/520211804.db2.gz YTSGDNAVUVXJEX-CFSSXQINSA-N 0 0 427.497 3.261 50 30 IGEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000033834321 520254200 /nfs/dbraw/zinc/25/42/00/520254200.db2.gz NUEUSWJQNPLUQC-GIWSNZPPSA-N 0 0 445.512 3.171 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000716756 520530119 /nfs/dbraw/zinc/53/01/19/520530119.db2.gz JEQZSBPOKPULDU-KRWDZBQOSA-N 0 0 431.485 3.203 50 30 IGEARN CCCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@@]12C(=O)OC(C)=C2C(C)=O ZINC000020583313 520702595 /nfs/dbraw/zinc/70/25/95/520702595.db2.gz LAIYXGJUUCVTKJ-FQEVSTJZSA-N 0 0 449.301 3.046 50 30 IGEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1 ZINC000013153545 521463397 /nfs/dbraw/zinc/46/33/97/521463397.db2.gz FCJYLVGFQLVFCN-UOVSXWEZSA-N 0 0 439.537 3.174 50 30 IGEARN CCOc1ccccc1CNC(=O)[C@H]1CCCN(c2nn3c(nc(C)cc3=O)s2)C1 ZINC000008933804 521464819 /nfs/dbraw/zinc/46/48/19/521464819.db2.gz JUAGABVGZNQIEE-INIZCTEOSA-N 0 0 427.530 3.231 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000012438278 521528785 /nfs/dbraw/zinc/52/87/85/521528785.db2.gz FANYPLFQUVIVOA-HLGQQVFSSA-N 0 0 449.529 3.172 50 30 IGEARN COc1cc(C2=NO[C@]3(c4ccccc4NC3=O)[C@H]2C(=O)c2ccco2)ccc1OCC#N ZINC000009410191 522307901 /nfs/dbraw/zinc/30/79/01/522307901.db2.gz SOHPKHMUQRBOQR-HYBUGGRVSA-N 0 0 443.415 3.272 50 30 IGEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1 ZINC000002740583 522892682 /nfs/dbraw/zinc/89/26/82/522892682.db2.gz FSYDCLPOYCBQJE-MRXNPFEDSA-N 0 0 441.402 3.238 50 30 IGEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(O)c3)C2)cc(OC)c1OC ZINC000018198277 522958710 /nfs/dbraw/zinc/95/87/10/522958710.db2.gz WMVSESVLZBCEHK-JLCFBVMHSA-N 0 0 448.479 3.425 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102876955 523378405 /nfs/dbraw/zinc/37/84/05/523378405.db2.gz GTGCQEXDYHVYNT-XZIUATRESA-N 0 0 436.508 3.362 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1F ZINC000095346324 523555441 /nfs/dbraw/zinc/55/54/41/523555441.db2.gz YBJAZMYRGDGHLW-HXUWFJFHSA-N 0 0 436.443 3.094 50 30 IGEARN CC(=O)Nc1ccc(C(C)N=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000013151856 534719941 /nfs/dbraw/zinc/71/99/41/534719941.db2.gz WMTBNZIXPHFNAP-MUFRIFMGSA-N 0 0 446.515 3.246 50 30 IGEARN COc1ccc(C(=O)C[n+]2[n-]n(-c3ccccc3)c(=O)c2C(=O)Nc2ccccc2)cc1 ZINC000033431887 523594044 /nfs/dbraw/zinc/59/40/44/523594044.db2.gz SJOCJGTXMCPTBE-UHFFFAOYSA-O 0 0 429.456 3.009 50 30 IGEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O ZINC000002366583 523736808 /nfs/dbraw/zinc/73/68/08/523736808.db2.gz NXKUPCCRSKDGFP-UHFFFAOYSA-N 0 0 449.484 3.494 50 30 IGEARN COCCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1 ZINC000012897879 523959729 /nfs/dbraw/zinc/95/97/29/523959729.db2.gz UXLSGMMJLKDEDK-UHFFFAOYSA-N 0 0 434.517 3.263 50 30 IGEARN COc1ccc(CCNC(=O)CC2S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC ZINC000013136859 523960011 /nfs/dbraw/zinc/96/00/11/523960011.db2.gz JXPOPAOMPJLOQR-FQEVSTJZSA-N 0 0 441.553 3.289 50 30 IGEARN CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)cc1 ZINC000009665063 523964560 /nfs/dbraw/zinc/96/45/60/523964560.db2.gz ILGCMNRPGFXAKE-INIZCTEOSA-N 0 0 425.872 3.309 50 30 IGEARN COc1cccc([C@H]2[C@@H]3C[N@H+](Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)c1 ZINC000020477648 524189313 /nfs/dbraw/zinc/18/93/13/524189313.db2.gz QNUKQZMVERXGNA-GGAORHGYSA-N 0 0 440.503 3.182 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N[C@@H]3CCc4ccccc43)cc2)c(=O)c1C#N ZINC000021354601 524511977 /nfs/dbraw/zinc/51/19/77/524511977.db2.gz JPRQEGJZYCPCLO-HSZRJFAPSA-N 0 0 440.503 3.393 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000009660437 525400141 /nfs/dbraw/zinc/40/01/41/525400141.db2.gz YXNGFCLZJLXRTD-IVZQSRNASA-N 0 0 433.468 3.115 50 30 IGEARN COc1cccc(Cn2c(=O)c3sccc3nc2SCC(=O)Nc2nc[nH]n2)c1 ZINC000033175264 526107537 /nfs/dbraw/zinc/10/75/37/526107537.db2.gz ZDWAGSDBIVZZHC-UHFFFAOYSA-N 0 0 428.499 3.013 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000011907168 526457173 /nfs/dbraw/zinc/45/71/73/526457173.db2.gz DVKWCCFZAXRHPU-NPWLIUPYSA-N 0 0 432.542 3.450 50 30 IGEARN N#CCCN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000036359696 526460845 /nfs/dbraw/zinc/46/08/45/526460845.db2.gz RUUUNMIYYOCAGN-JOCHJYFZSA-N 0 0 431.496 3.077 50 30 IGEARN N#C[C@@H](C(=O)COc1ccc2c(c1)CCC(=O)N2)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000040150564 526489656 /nfs/dbraw/zinc/48/96/56/526489656.db2.gz WNLZBKBIGQGOAT-HNNXBMFYSA-N 0 0 448.504 3.003 50 30 IGEARN N#Cc1ccc(CN2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1 ZINC000022918835 526615165 /nfs/dbraw/zinc/61/51/65/526615165.db2.gz LGHKHHFWJNHVSJ-UHFFFAOYSA-N 0 0 428.330 3.410 50 30 IGEARN Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012762139 526738696 /nfs/dbraw/zinc/73/86/96/526738696.db2.gz SFFGYIAHQOFHIM-UHFFFAOYSA-N 0 0 438.509 3.302 50 30 IGEARN O=C(CN1CCCc2ccccc21)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013055889 526760155 /nfs/dbraw/zinc/76/01/55/526760155.db2.gz JHGQEIIDJWXODR-UHFFFAOYSA-N 0 0 440.569 3.329 50 30 IGEARN O=C1C(Cl)=C(NCCOc2ccccc2)C(=O)C(Cl)=C1NCCOc1ccccc1 ZINC000104156175 526959399 /nfs/dbraw/zinc/95/93/99/526959399.db2.gz UZNFJLLOQMQZQE-UHFFFAOYSA-N 0 0 447.318 3.376 50 30 IGEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1Cl)CN(CCN1CCOCC1)CO3 ZINC000022807585 527124294 /nfs/dbraw/zinc/12/42/94/527124294.db2.gz RULUHWURXMMPLK-BKUYFWCQSA-N 0 0 426.900 3.440 50 30 IGEARN O=S(=O)(N=C1CCCCCN1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000013074222 527160658 /nfs/dbraw/zinc/16/06/58/527160658.db2.gz QGGWVUTUDOADJN-UHFFFAOYSA-N 0 0 443.497 3.016 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000013556063 527221157 /nfs/dbraw/zinc/22/11/57/527221157.db2.gz TYLCTUUIYHZJGF-BZHIBMDNSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101301032 527228056 /nfs/dbraw/zinc/22/80/56/527228056.db2.gz PPDRJLDYGLREHR-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000013557280 527284422 /nfs/dbraw/zinc/28/44/22/527284422.db2.gz ZTRTTYJMSJAMGC-NPWLIUPYSA-N 0 0 448.997 3.222 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F ZINC000036391979 527325974 /nfs/dbraw/zinc/32/59/74/527325974.db2.gz CQWORSRRUZFUSZ-QFIPXVFZSA-N 0 0 449.507 3.412 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CCCN1S(=O)(=O)c1ccccc1F ZINC000036391978 527326043 /nfs/dbraw/zinc/32/60/43/527326043.db2.gz CQWORSRRUZFUSZ-JOCHJYFZSA-N 0 0 449.507 3.412 50 30 IGEARN O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NCCn1nc(C(F)F)cc1C(F)F ZINC000020607545 527415618 /nfs/dbraw/zinc/41/56/18/527415618.db2.gz CLYKTRKJGRXOCE-UHFFFAOYSA-N 0 0 427.324 3.279 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000004766585 556010957 /nfs/dbraw/zinc/01/09/57/556010957.db2.gz CGHZQIVZAPHRKH-WILYLXEWSA-N 0 0 447.915 3.143 50 30 IGEARN Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000006142532 556077456 /nfs/dbraw/zinc/07/74/56/556077456.db2.gz YIWBXQIKNRAXBV-ROBZNLLGSA-N 0 0 448.552 3.020 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(C)C)cc1 ZINC000006190879 556080026 /nfs/dbraw/zinc/08/00/26/556080026.db2.gz DFUCAHSNDXCIOB-IBGZPJMESA-N 0 0 443.503 3.471 50 30 IGEARN COC1(OC)OC2=C(C(=O)c3ccccc32)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(OC)OC ZINC000008445494 556179872 /nfs/dbraw/zinc/17/98/72/556179872.db2.gz BXHRHPNMMHDNQK-GOSISDBHSA-N 0 0 427.409 3.252 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC ZINC000009086370 556245499 /nfs/dbraw/zinc/24/54/99/556245499.db2.gz YYYUOZCIICHSDH-HXUWFJFHSA-N 0 0 441.480 3.246 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009358145 556285358 /nfs/dbraw/zinc/28/53/58/556285358.db2.gz LAAYZRVKEUYXBU-LJQANCHMSA-N 0 0 426.425 3.218 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000009424649 556289595 /nfs/dbraw/zinc/28/95/95/556289595.db2.gz HPDLCLUFXQWEBG-INIZCTEOSA-N 0 0 426.252 3.174 50 30 IGEARN N#Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000032779376 556344563 /nfs/dbraw/zinc/34/45/63/556344563.db2.gz HOWSVBLBZNGOMZ-UHFFFAOYSA-N 0 0 438.431 3.115 50 30 IGEARN CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)Cn1nc(C)c(C)c(C#N)c1=O ZINC000012943080 556417375 /nfs/dbraw/zinc/41/73/75/556417375.db2.gz RDBRUMGWYYAZKD-UHFFFAOYSA-N 0 0 430.508 3.360 50 30 IGEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O ZINC000032859556 556445776 /nfs/dbraw/zinc/44/57/76/556445776.db2.gz MTVYEVLAOZMMIT-FQEVSTJZSA-N 0 0 442.269 3.059 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)C1CC1 ZINC000015894491 556562249 /nfs/dbraw/zinc/56/22/49/556562249.db2.gz KROTXHSGEACMDF-WWTZIWLLSA-N 0 0 449.779 3.114 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(OC(F)(F)F)cc1 ZINC000016006078 556573331 /nfs/dbraw/zinc/57/33/31/556573331.db2.gz FHPREPAUBWWEEQ-UHFFFAOYSA-N 0 0 427.404 3.308 50 30 IGEARN COc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2ccccc2)cc1OC ZINC000032973488 556594321 /nfs/dbraw/zinc/59/43/21/556594321.db2.gz BREADZSLMMWMJB-UHFFFAOYSA-N 0 0 435.528 3.495 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccccc2)NCCc2c(C)nn(C)c2C)cc1OC ZINC000032973818 556595061 /nfs/dbraw/zinc/59/50/61/556595061.db2.gz RCUJNJMONVXQGE-UHFFFAOYSA-N 0 0 435.528 3.495 50 30 IGEARN COc1ccc(C(=N)NOC(=O)COc2cc(C)c(Br)cc2C)cc1OC ZINC000016447652 556608059 /nfs/dbraw/zinc/60/80/59/556608059.db2.gz KEZRZDNEQOLOCE-UHFFFAOYSA-N 0 0 437.290 3.326 50 30 IGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccc(OC)c(F)c3)C2=O)cc1 ZINC000016677578 556622628 /nfs/dbraw/zinc/62/26/28/556622628.db2.gz YAUPMKAUYTUKFG-SZMVHAFZSA-N 0 0 444.488 3.157 50 30 IGEARN COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 ZINC000017101278 556665985 /nfs/dbraw/zinc/66/59/85/556665985.db2.gz CDWMOKVIGZULOL-YKUCYRFJSA-N 0 0 437.451 3.223 50 30 IGEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000018129360 556684426 /nfs/dbraw/zinc/68/44/26/556684426.db2.gz SZLQKCPICGLHIF-MAVBTGMRSA-N 0 0 427.526 3.014 50 30 IGEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000252624152 556693136 /nfs/dbraw/zinc/69/31/36/556693136.db2.gz PHOBIOYGIJRDAP-GOSISDBHSA-N 0 0 427.482 3.404 50 30 IGEARN COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F ZINC000118918363 556696196 /nfs/dbraw/zinc/69/61/96/556696196.db2.gz QJKIDXTXZKTSLZ-OFPNQISFSA-N 0 0 444.499 3.454 50 30 IGEARN CCOC(=O)C1=C(COC(=O)c2ccc(C#N)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000011150650 556733630 /nfs/dbraw/zinc/73/36/30/556733630.db2.gz HWCGDXLVCFVPRY-LJQANCHMSA-N 0 0 439.855 3.240 50 30 IGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000019720104 556876131 /nfs/dbraw/zinc/87/61/31/556876131.db2.gz RBNKVQVDBZDTJT-OYHNWAKOSA-N 0 0 435.476 3.483 50 30 IGEARN COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC(C)=O ZINC000020083707 556979014 /nfs/dbraw/zinc/97/90/14/556979014.db2.gz FWCCLLQUDKWWBL-ZVHZXABRSA-N 0 0 431.920 3.434 50 30 IGEARN CC(=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1)c1ccc(F)cc1 ZINC000020159907 556993418 /nfs/dbraw/zinc/99/34/18/556993418.db2.gz GLNCDAQLADGBOW-FOKLQQMPSA-N 0 0 428.449 3.239 50 30 IGEARN COc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@H]2CCCO2)cc1OC ZINC000046132324 557042331 /nfs/dbraw/zinc/04/23/31/557042331.db2.gz YTARUXMZHGRHMU-LJQANCHMSA-N 0 0 426.517 3.147 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1 ZINC000010900051 557077359 /nfs/dbraw/zinc/07/73/59/557077359.db2.gz RTRFTWSVROAWCA-UHFFFAOYSA-N 0 0 427.570 3.413 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 ZINC000017919019 557128582 /nfs/dbraw/zinc/12/85/82/557128582.db2.gz CGARAMBSXQSBIU-FQEVSTJZSA-N 0 0 438.505 3.405 50 30 IGEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)c(C#N)c1C ZINC000017995134 557137530 /nfs/dbraw/zinc/13/75/30/557137530.db2.gz PAHXOMWGYRZQCF-BETUJISGSA-N 0 0 433.555 3.287 50 30 IGEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(F)c(Br)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201204 557249647 /nfs/dbraw/zinc/24/96/47/557249647.db2.gz XBGBOYJIUKFYKC-ZDUSSCGKSA-N 0 0 440.228 3.130 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000101287950 557268266 /nfs/dbraw/zinc/26/82/66/557268266.db2.gz KHWUITVIOZPSMK-AYWGPLOBSA-N 0 0 448.519 3.005 50 30 IGEARN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000101310877 557271782 /nfs/dbraw/zinc/27/17/82/557271782.db2.gz DWWXGYLQGHMSGU-GFGLJSBJSA-N 0 0 436.942 3.020 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1 ZINC000101316031 557290067 /nfs/dbraw/zinc/29/00/67/557290067.db2.gz FPNNMCBFQCCFTR-YHBQJITHSA-N 0 0 427.497 3.261 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC ZINC000101316497 557290335 /nfs/dbraw/zinc/29/03/35/557290335.db2.gz COWAPAUNJGZORY-ORPRQENYSA-N 0 0 427.497 3.260 50 30 IGEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1ccc2c(c1)OCO2 ZINC000101469458 557290520 /nfs/dbraw/zinc/29/05/20/557290520.db2.gz VMBARSRCNXDGAH-OAQYLSRUSA-N 0 0 429.436 3.420 50 30 IGEARN Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000101629305 557291838 /nfs/dbraw/zinc/29/18/38/557291838.db2.gz AOLKGVKQKRHVNY-PMACEKPBSA-N 0 0 437.521 3.343 50 30 IGEARN Cc1nn2c(c1-c1ccc(C)c(S(=O)(=O)Nc3cccc(C#N)c3)c1)NC(=O)CCC2=O ZINC000033276539 557328867 /nfs/dbraw/zinc/32/88/67/557328867.db2.gz OBIMQTUYQOLJSB-UHFFFAOYSA-N 0 0 449.492 3.212 50 30 IGEARN Cc1sc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000014271467 557332013 /nfs/dbraw/zinc/33/20/13/557332013.db2.gz CNVCDUBQDCHJRX-UHFFFAOYSA-N 0 0 445.526 3.108 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102511295 557350067 /nfs/dbraw/zinc/35/00/67/557350067.db2.gz UNAYECOZXJQFRL-LFVOPCPISA-N 0 0 426.425 3.062 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102528333 557354088 /nfs/dbraw/zinc/35/40/88/557354088.db2.gz FBVWHDNWDWUEBX-HOGKFDNTSA-N 0 0 447.491 3.412 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000102596360 557357225 /nfs/dbraw/zinc/35/72/25/557357225.db2.gz RBRCKTDDZIHRQD-SBONIWPVSA-N 0 0 428.579 3.307 50 30 IGEARN C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1nccs1 ZINC000033796957 557367613 /nfs/dbraw/zinc/36/76/13/557367613.db2.gz YTDDTTBAFYGBSI-UHFFFAOYSA-N 0 0 442.570 3.449 50 30 IGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000102798339 557389122 /nfs/dbraw/zinc/38/91/22/557389122.db2.gz CMIRMBRHWMNWOL-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN Cc1nc2ccccn2c1CN1CCN(C(=O)CSc2nc(C)c(C)c(C)c2C#N)CC1 ZINC000023995607 557390236 /nfs/dbraw/zinc/39/02/36/557390236.db2.gz KGHWRBWQEFEEQR-UHFFFAOYSA-N 0 0 448.596 3.271 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000102874459 557396536 /nfs/dbraw/zinc/39/65/36/557396536.db2.gz XZOVSWMDIRCMAT-WOOAAIBNSA-N 0 0 430.501 3.031 50 30 IGEARN COc1cccc(NN=C2C(=N)NN(C(=O)c3ccccc3)C2=NC(=O)c2ccccc2)c1 ZINC000103543551 557438695 /nfs/dbraw/zinc/43/86/95/557438695.db2.gz HLVXABRKXMTXLQ-XGSBIGIHSA-N 0 0 440.463 3.340 50 30 IGEARN Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@H](c4ccccn4)[C@H]3C2=O)c1 ZINC000239284783 557843524 /nfs/dbraw/zinc/84/35/24/557843524.db2.gz CASMQBRWXVWRAC-JAXLGGSGSA-N 0 0 449.466 3.173 50 30 IGEARN COc1cccc(-n2c3ncn(Cc4ccccc4C#N)c3c(=O)n(C3CCCC3)c2=O)c1 ZINC000034694309 557848822 /nfs/dbraw/zinc/84/88/22/557848822.db2.gz SXVXNUVMURMPIM-UHFFFAOYSA-N 0 0 441.491 3.393 50 30 IGEARN COc1cc2c(cc1OC)C1=NN[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 ZINC000003668385 560189305 /nfs/dbraw/zinc/18/93/05/560189305.db2.gz KKNLJPNGKFIUCA-QGZVFWFLSA-N 0 0 445.335 3.084 50 30 biogenic,in-vitro IGEARN C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F ZINC000002623932 562928593 /nfs/dbraw/zinc/92/85/93/562928593.db2.gz VUAHKPTVCDROAO-UHFFFAOYSA-N 0 0 441.444 3.227 50 30 IGEARN C#CCOC[C@@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104985356 568623647 /nfs/dbraw/zinc/62/36/47/568623647.db2.gz FZDBPQHYLMJSSP-LEWJYISDSA-N 0 0 430.907 3.485 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC1 ZINC000025538755 568664143 /nfs/dbraw/zinc/66/41/43/568664143.db2.gz LWTISULQXFPVOY-OAQYLSRUSA-N 0 0 441.528 3.462 50 30 IGEARN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)C(=CC[C@H]4C4=CC(=O)OC4)[C@H]3CC[C@]2(O)C1 ZINC000257349152 568731098 /nfs/dbraw/zinc/73/10/98/568731098.db2.gz LWJKEWQLUWXOGC-SUUHJWNJSA-N 0 0 428.525 3.274 50 30 IGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cc(OC)ccc2OC)C1=O ZINC000009594438 568819155 /nfs/dbraw/zinc/81/91/55/568819155.db2.gz PPIOENKZOMXZLG-NRFANRHFSA-N 0 0 446.297 3.460 50 30 IGEARN C#CCOc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1OCC ZINC000013881010 568824245 /nfs/dbraw/zinc/82/42/45/568824245.db2.gz ZDHXBNUBJLIHLH-LCYFTJDESA-N 0 0 443.262 3.368 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1cccs1 ZINC000002106910 568834474 /nfs/dbraw/zinc/83/44/74/568834474.db2.gz JPJRMAFGYNXAAS-JBXOJTMHSA-N 0 0 428.560 3.087 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cnccn1 ZINC000002265020 568834884 /nfs/dbraw/zinc/83/48/84/568834884.db2.gz DDXIEPUBDBFPAI-UHFFFAOYSA-N 0 0 431.319 3.414 50 30 IGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cc(Cl)ccc2C)NC[C@H]2CCCO2)cc1 ZINC000015828114 568841299 /nfs/dbraw/zinc/84/12/99/568841299.db2.gz MULJGKXBJFWJBN-HXUWFJFHSA-N 0 0 442.947 3.471 50 30 IGEARN Cc1cc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n2c3ccccc3nc2c1C#N ZINC000006134281 568845077 /nfs/dbraw/zinc/84/50/77/568845077.db2.gz TWROAXSCGPASGK-UHFFFAOYSA-N 0 0 432.505 3.356 50 30 IGEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2[n-]c1=S ZINC000023054986 568859276 /nfs/dbraw/zinc/85/92/76/568859276.db2.gz HHTHHUVWBSTMOP-UHFFFAOYSA-N 0 0 434.565 3.397 50 30 IGEARN C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCC=C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000169619517 568883652 /nfs/dbraw/zinc/88/36/52/568883652.db2.gz WZERQFNBSBWGLE-DJZLDEFYSA-N 0 0 440.536 3.035 50 30 IGEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000226938830 568885425 /nfs/dbraw/zinc/88/54/25/568885425.db2.gz OHHSVTBWRAMRJR-YCFYUYSTSA-N 0 0 428.525 3.482 50 30 IGEARN N#Cc1nc2c(nc1C#N)n(Nc1cccc(Cl)c1)c(N)c2S(=O)(=O)c1ccccc1 ZINC000001907178 568919469 /nfs/dbraw/zinc/91/94/69/568919469.db2.gz YJQWBHHTIJBNRB-UHFFFAOYSA-N 0 0 449.883 3.118 50 30 IGEARN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)O1 ZINC000253504064 568920227 /nfs/dbraw/zinc/92/02/27/568920227.db2.gz NJHZLTMLCXGLPG-UZWQNGAXSA-N 0 0 430.541 3.330 50 30 IGEARN C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccc(OC)cc1 ZINC000089455381 568925557 /nfs/dbraw/zinc/92/55/57/568925557.db2.gz QRTTWVAKIJJFFW-UHFFFAOYSA-N 0 0 436.493 3.446 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)C[C@@H](C)O ZINC000169681295 568992005 /nfs/dbraw/zinc/99/20/05/568992005.db2.gz YIDWWZTVVZUGKK-DYESRHJHSA-N 0 0 430.570 3.130 50 30 IGEARN N#Cc1ccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCCC3)no2)cc1 ZINC000065076007 569099205 /nfs/dbraw/zinc/09/92/05/569099205.db2.gz SPHYGWQMPXMAEM-UHFFFAOYSA-N 0 0 427.468 3.423 50 30 IGEARN C[C@H](CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 ZINC000065077414 569100267 /nfs/dbraw/zinc/10/02/67/569100267.db2.gz LIAJSTPALCOPOO-CYBMUJFWSA-N 0 0 429.523 3.184 50 30 IGEARN CCCCOC(=O)c1ccc(-n2c3nc4c(C)cccn4c(=O)c3cc(C#N)c2=O)cc1 ZINC000016742001 569160641 /nfs/dbraw/zinc/16/06/41/569160641.db2.gz ZDFVMLZMQMYOOE-UHFFFAOYSA-N 0 0 428.448 3.136 50 30 IGEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC ZINC000016943515 569166941 /nfs/dbraw/zinc/16/69/41/569166941.db2.gz UCUSSTJHLAAKSR-HXUWFJFHSA-N 0 0 433.468 3.388 50 30 IGEARN CCN1C(=O)[C@@H]([C@@H](O)c2cc(OC)ccc2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252597920 569193396 /nfs/dbraw/zinc/19/33/96/569193396.db2.gz CWFZYOJXNPBBSO-RBUKOAKNSA-N 0 0 444.509 3.175 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(OC)cc3)S2)cc1 ZINC000252607297 569194696 /nfs/dbraw/zinc/19/46/96/569194696.db2.gz GZNYEJVGPRLRJY-SFHVURJKSA-N 0 0 441.509 3.462 50 30 IGEARN CCOC(=O)c1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000252613486 569197371 /nfs/dbraw/zinc/19/73/71/569197371.db2.gz JCELZPSKEJJCRI-UHFFFAOYSA-N 0 0 448.399 3.287 50 30 IGEARN Ic1ccccc1Nc1nc2nonc2[nH]c1=NN=Cc1ccco1 ZINC000252629285 569203946 /nfs/dbraw/zinc/20/39/46/569203946.db2.gz UCRINSSJOOAFAY-UHFFFAOYSA-N 0 0 447.196 3.400 50 30 IGEARN C=CCNC(=S)N/N=C/c1ccc(OC)c(Cn2nc(C)c(Br)c2C)c1 ZINC000002224186 569204778 /nfs/dbraw/zinc/20/47/78/569204778.db2.gz ZCDJAUZQIVUQQE-UFFVCSGVSA-N 0 0 436.379 3.303 50 30 IGEARN CCOC(=O)[C@@](NC(=O)N(C)C)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000027530864 569265394 /nfs/dbraw/zinc/26/53/94/569265394.db2.gz FXXRDILPKIXWME-KRWDZBQOSA-N 0 0 432.468 3.393 50 30 IGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OCC)cc1 ZINC000009210045 569294349 /nfs/dbraw/zinc/29/43/49/569294349.db2.gz WFQAOCWGECGFNC-XAYXJRQQSA-N 0 0 441.491 3.379 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000020080248 569297348 /nfs/dbraw/zinc/29/73/48/569297348.db2.gz DSCVYAGEKMMCIZ-IBGZPJMESA-N 0 0 430.501 3.188 50 30 IGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1 ZINC000002407229 569300232 /nfs/dbraw/zinc/30/02/32/569300232.db2.gz SZHYPULPFJGEHA-SXGZJXTBSA-N 0 0 440.500 3.421 50 30 IGEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000011990400 569303424 /nfs/dbraw/zinc/30/34/24/569303424.db2.gz AREZSPPNCAWWSW-HNENSFHCSA-N 0 0 435.436 3.427 50 30 IGEARN Cc1ccn2ncc(C(=O)N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2n1 ZINC000328594626 569317746 /nfs/dbraw/zinc/31/77/46/569317746.db2.gz ZXFZDPYFTDBDJI-UHFFFAOYSA-N 0 0 432.406 3.060 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000020262860 569358456 /nfs/dbraw/zinc/35/84/56/569358456.db2.gz IBKBOVKVBMQDJX-JOCHJYFZSA-N 0 0 432.476 3.343 50 30 IGEARN N#Cc1ccc(CSCC(=O)N2CCNC(=O)[C@@H]2c2ccccc2Br)cc1 ZINC000095453526 569368262 /nfs/dbraw/zinc/36/82/62/569368262.db2.gz URQMEZADNQTRBP-IBGZPJMESA-N 0 0 444.354 3.254 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3c(I)cnn3C)sc2C1 ZINC000002781004 569421077 /nfs/dbraw/zinc/42/10/77/569421077.db2.gz IOLNXFPEHRELTI-MRVPVSSYSA-N 0 0 426.283 3.335 50 30 IGEARN COC(=O)[C@]12O[C@]13C[C@H](c1cn(Cc4ccccc4)c4ccccc14)N(C)C[C@@]3(C)OC2=O ZINC000230242020 569440456 /nfs/dbraw/zinc/44/04/56/569440456.db2.gz UQNWCSVKAOWFCG-ATPOPXNDSA-N 0 0 446.503 3.063 50 30 IGEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000003235625 569442431 /nfs/dbraw/zinc/44/24/31/569442431.db2.gz BQKNYJAJSQBGHY-UHFFFAOYSA-N 0 0 449.916 3.038 50 30 IGEARN C=CCN(CC(=O)Nc1nc2c(s1)CCCC2)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003406463 569449946 /nfs/dbraw/zinc/44/99/46/569449946.db2.gz KKXRFBHBACUTEH-UHFFFAOYSA-N 0 0 425.963 3.491 50 30 IGEARN C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccccc1OC ZINC000003409211 569449998 /nfs/dbraw/zinc/44/99/98/569449998.db2.gz PPADDQWQYQEUQA-UHFFFAOYSA-N 0 0 435.509 3.217 50 30 IGEARN CCOc1ccc(N(CCC#N)C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1 ZINC000031632281 569456905 /nfs/dbraw/zinc/45/69/05/569456905.db2.gz WAOSNSFRLPTDAY-XMMPIXPASA-N 0 0 434.496 3.108 50 30 IGEARN COc1cccc2c([C@H](C(=O)[O-])[NH+]3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c21 ZINC000032070192 569459153 /nfs/dbraw/zinc/45/91/53/569459153.db2.gz DAWXIPJVMNIWLV-HSZRJFAPSA-N 0 0 445.523 3.270 50 30 IGEARN COc1cccc2c([C@@H](C(=O)[O-])[NH+]3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c[nH]c21 ZINC000032070195 569459207 /nfs/dbraw/zinc/45/92/07/569459207.db2.gz DAWXIPJVMNIWLV-QHCPKHFHSA-N 0 0 445.523 3.270 50 30 IGEARN C[C@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000008747606 569473113 /nfs/dbraw/zinc/47/31/13/569473113.db2.gz NZIRBDMMFDBQGI-FQEVSTJZSA-N 0 0 449.555 3.424 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000008817193 569476854 /nfs/dbraw/zinc/47/68/54/569476854.db2.gz IZZWWXPQXDBEAG-NHFXJNLRSA-N 0 0 444.915 3.385 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(Br)cc3)CC2)cc1 ZINC000008884008 569483103 /nfs/dbraw/zinc/48/31/03/569483103.db2.gz MLDDEYMIPIZSKQ-UHFFFAOYSA-N 0 0 449.326 3.327 50 30 IGEARN N#Cc1cnn2c1[nH]c(CSc1nnc(-c3cccc(Br)c3)o1)cc2=O ZINC000040127666 569489773 /nfs/dbraw/zinc/48/97/73/569489773.db2.gz IJWOZHNGKYLMHV-UHFFFAOYSA-N 0 0 429.259 3.411 50 30 IGEARN O=C(Oc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1)c1ccco1 ZINC000008989773 569495026 /nfs/dbraw/zinc/49/50/26/569495026.db2.gz BQLPZBDQGCEZRC-LFVJCYFKSA-N 0 0 447.499 3.330 50 30 IGEARN COc1ccc([C@]2(C)NC(=O)N(N=Cc3cc(Br)ccc3OC)C2=O)cc1 ZINC000245264350 569501738 /nfs/dbraw/zinc/50/17/38/569501738.db2.gz CXELKFASCALHDN-IBGZPJMESA-N 0 0 432.274 3.267 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000009187873 569510464 /nfs/dbraw/zinc/51/04/64/569510464.db2.gz IYRULFWFHQHKQZ-AMKXLXOUSA-N 0 0 444.962 3.385 50 30 IGEARN COC(=O)[C@]1(C#N)[C@@H]2C=Cc3cc(OC)ccc3N2[C@H](C(C)=O)[C@H]1c1ccc(OC)cc1 ZINC000009273064 569517982 /nfs/dbraw/zinc/51/79/82/569517982.db2.gz FAOLRONXWSQNSX-XJTUCQONSA-N 0 0 432.476 3.344 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc2c(c1)OCO2 ZINC000009290029 569519680 /nfs/dbraw/zinc/51/96/80/569519680.db2.gz LDQPCJGRQUSZEO-UHFFFAOYSA-N 0 0 438.465 3.319 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000009358915 569525734 /nfs/dbraw/zinc/52/57/34/569525734.db2.gz XMXXQPXSWQVYIX-NRFANRHFSA-N 0 0 441.480 3.413 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000009412957 569531659 /nfs/dbraw/zinc/53/16/59/569531659.db2.gz FCJWTIBCSFVXDF-MRJHHRETSA-N 0 0 442.462 3.109 50 30 IGEARN Cc1cccnc1N(C(=O)COc1ccc(C#N)cc1)C(=O)COc1ccc(C#N)cc1 ZINC000009470973 569538936 /nfs/dbraw/zinc/53/89/36/569538936.db2.gz MATATZCEVJTBRI-UHFFFAOYSA-N 0 0 426.432 3.151 50 30 IGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009488374 569539928 /nfs/dbraw/zinc/53/99/28/569539928.db2.gz HTYNMUCPKWVZFS-DQBSXFRDSA-N 0 0 430.551 3.277 50 30 IGEARN O=S(=O)(N[C@H]1CCCC[C@H]1Sc1nncn1/N=C/c1ccco1)c1ccccc1 ZINC000009494419 569540945 /nfs/dbraw/zinc/54/09/45/569540945.db2.gz GNGGUYSRZRUWKK-JUPCWZCXSA-N 0 0 431.543 3.135 50 30 IGEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2C[C@H]1CCCO1 ZINC000009557071 569546832 /nfs/dbraw/zinc/54/68/32/569546832.db2.gz CRLHWFWTYPZHAM-WXTAPIANSA-N 0 0 446.503 3.355 50 30 IGEARN COc1ccccc1N1/C(=N/C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009579770 569548600 /nfs/dbraw/zinc/54/86/00/569548600.db2.gz CJZXTCPYFKOKRP-NOSVLQHXSA-N 0 0 444.578 3.320 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000009580670 569548848 /nfs/dbraw/zinc/54/88/48/569548848.db2.gz OWBYZUAUCLBKAD-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000009660436 569556823 /nfs/dbraw/zinc/55/68/23/569556823.db2.gz YXNGFCLZJLXRTD-NYHFZMIOSA-N 0 0 433.468 3.115 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2cccs2)CC1 ZINC000009730360 569564456 /nfs/dbraw/zinc/56/44/56/569564456.db2.gz WNYLNBTYACVBJK-GOSISDBHSA-N 0 0 429.567 3.384 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1 ZINC000010451541 569582301 /nfs/dbraw/zinc/58/23/01/569582301.db2.gz FZXJAWYNSAZMQM-UHFFFAOYSA-N 0 0 437.546 3.433 50 30 IGEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C ZINC000002425519 132254174 /nfs/dbraw/zinc/25/41/74/132254174.db2.gz VCJWZMGNCCUQTN-NRFANRHFSA-N 0 0 435.553 3.037 50 30 IGEARN CC1CCN(C(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)CC1 ZINC000013609936 132351611 /nfs/dbraw/zinc/35/16/11/132351611.db2.gz HYPZVSVEBWUIBM-UHFFFAOYSA-N 0 0 443.595 3.489 50 30 IGEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100875337 518342335 /nfs/dbraw/zinc/34/23/35/518342335.db2.gz MRIIHOKTBVJQEU-XOMICKMZSA-N 0 0 429.295 3.366 50 30 IGEARN C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1 ZINC000013424212 518474452 /nfs/dbraw/zinc/47/44/52/518474452.db2.gz YKTGNORZOCKCFV-RUDKWAFVSA-N 0 0 438.509 3.340 50 30 IGEARN C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O ZINC000011791143 518593618 /nfs/dbraw/zinc/59/36/18/518593618.db2.gz NENKDYKCDUHHQS-SANMLTNESA-N 0 0 449.551 3.362 50 30 IGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)cc1F ZINC000012748969 518690319 /nfs/dbraw/zinc/69/03/19/518690319.db2.gz OXKCMLUBFZNAEC-OAQYLSRUSA-N 0 0 429.536 3.038 50 30 IGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1OC ZINC000055154361 518690433 /nfs/dbraw/zinc/69/04/33/518690433.db2.gz RSVHBJNNXHYSBM-NJTIBFSMSA-N 0 0 437.584 3.412 50 30 IGEARN C=CCN(C(=O)COC(=O)C(=O)c1c(C)nn(C)c1C)c1nc(-c2ccccc2)cs1 ZINC000012979587 518731828 /nfs/dbraw/zinc/73/18/28/518731828.db2.gz XVUOAEQVGVDSRX-UHFFFAOYSA-N 0 0 438.509 3.106 50 30 IGEARN C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)C(C)C ZINC000036071262 518746923 /nfs/dbraw/zinc/74/69/23/518746923.db2.gz SIJYURASYSKLCM-UHFFFAOYSA-N 0 0 435.572 3.161 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)NCC ZINC000036122392 518751189 /nfs/dbraw/zinc/75/11/89/518751189.db2.gz HCITUFSEPKILDU-FQEVSTJZSA-N 0 0 443.569 3.479 50 30 IGEARN C=CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000016045968 518757114 /nfs/dbraw/zinc/75/71/14/518757114.db2.gz COOBDRCJJVGYQO-UHFFFAOYSA-N 0 0 433.486 3.036 50 30 IGEARN C=CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000021283130 518757847 /nfs/dbraw/zinc/75/78/47/518757847.db2.gz BOCDKHHRQHMFKE-UHFFFAOYSA-N 0 0 442.415 3.250 50 30 IGEARN C=CCN1C(=O)/C(=C/c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S ZINC000002194410 518824382 /nfs/dbraw/zinc/82/43/82/518824382.db2.gz DFVYHIPACXALCQ-SSZFMOIBSA-N 0 0 444.582 3.229 50 30 IGEARN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@@H]2C(=O)C(C)(C)C ZINC000013692779 518843907 /nfs/dbraw/zinc/84/39/07/518843907.db2.gz MDZHGXRGYUZIAU-TVFCKZIOSA-N 0 0 443.341 3.436 50 30 IGEARN C=CCN1C[C@H](C(=O)N2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)CC1=O ZINC000012706446 518871842 /nfs/dbraw/zinc/87/18/42/518871842.db2.gz SOCUUVLJQUWZMM-GOSISDBHSA-N 0 0 432.948 3.089 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)Cn2nnc(-c3ccc(Br)cc3)n2)c(OC)c1 ZINC000012950514 519139784 /nfs/dbraw/zinc/13/97/84/519139784.db2.gz ROYUGIVIEXVIJX-KRWDZBQOSA-N 0 0 445.317 3.280 50 30 IGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1=O ZINC000038652774 519161206 /nfs/dbraw/zinc/16/12/06/519161206.db2.gz YPAYTBLHIJQDFP-UHFFFAOYSA-N 0 0 428.370 3.466 50 30 IGEARN C=CCn1c(CN(C(=S)NC2CC2)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032377 519177706 /nfs/dbraw/zinc/17/77/06/519177706.db2.gz XHVDFGOVFVLGKI-UHFFFAOYSA-N 0 0 430.599 3.044 50 30 IGEARN C=CCn1c(N2CCN(C(=O)CSC(C)C)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012388941 519195235 /nfs/dbraw/zinc/19/52/35/519195235.db2.gz IAEDFBUURPGXOR-UHFFFAOYSA-N 0 0 446.642 3.313 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1[C@@H](C)Oc1ccccc1 ZINC000032604165 519213744 /nfs/dbraw/zinc/21/37/44/519213744.db2.gz QDWXGAZMDHUBGQ-OAHLLOKOSA-N 0 0 437.525 3.434 50 30 IGEARN C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021999577 519230075 /nfs/dbraw/zinc/23/00/75/519230075.db2.gz VOQHDYVZVIQUER-HNNXBMFYSA-N 0 0 434.587 3.094 50 30 IGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)/C=C/c1ccccc1Cl ZINC000100874753 519262773 /nfs/dbraw/zinc/26/27/73/519262773.db2.gz DUXJSJCHJMISPX-OCEZQBILSA-N 0 0 433.942 3.330 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3ccc(C)c(F)c3)CC2)c1=O ZINC000064579449 519271689 /nfs/dbraw/zinc/27/16/89/519271689.db2.gz KDMDTMBOIDVGIL-UHFFFAOYSA-N 0 0 436.491 3.216 50 30 IGEARN CC(C)C[C@H](Cc1cccc(Br)c1)C(=O)NCCNS(=O)(=O)N(C)C ZINC000328592058 519362169 /nfs/dbraw/zinc/36/21/69/519362169.db2.gz STRURJFUNMXPPQ-OAHLLOKOSA-N 0 0 434.400 3.006 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000035898391 520211717 /nfs/dbraw/zinc/21/17/17/520211717.db2.gz YVIYASXQOCHWKN-QHLBDZCJSA-N 0 0 442.468 3.161 50 30 IGEARN CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 ZINC000012411664 520807872 /nfs/dbraw/zinc/80/78/72/520807872.db2.gz YETONSSEUAQHSQ-UHFFFAOYSA-N 0 0 429.458 3.121 50 30 IGEARN CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)c(F)c3)CC2)cc1 ZINC000020766893 521058616 /nfs/dbraw/zinc/05/86/16/521058616.db2.gz LNAJZIYLOFMKLZ-UHFFFAOYSA-N 0 0 432.471 3.208 50 30 IGEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3OCCC[C@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453224 521358032 /nfs/dbraw/zinc/35/80/32/521358032.db2.gz SQDQHAHNHIOMCY-FMNCTDSISA-N 0 0 433.460 3.098 50 30 IGEARN CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000034705588 521515444 /nfs/dbraw/zinc/51/54/44/521515444.db2.gz YDXSSVXWMQKUKR-KXNKKEQVSA-N 0 0 432.523 3.385 50 30 IGEARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O ZINC000022132934 521609891 /nfs/dbraw/zinc/60/98/91/521609891.db2.gz JGUQRMCKCHCBLD-UHFFFAOYSA-N 0 0 436.493 3.276 50 30 IGEARN COC[C@H](C)n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000013135029 522665422 /nfs/dbraw/zinc/66/54/22/522665422.db2.gz WDWMRXOCCQTQMK-HOTGVXAUSA-N 0 0 428.558 3.427 50 30 IGEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2cccs2)C(C#N)(C#N)[C@H]1c1cccs1 ZINC000019897398 522896978 /nfs/dbraw/zinc/89/69/78/522896978.db2.gz LHHMOIVDJSXHHH-KBMXLJTQSA-N 0 0 428.491 3.498 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008738247 523283359 /nfs/dbraw/zinc/28/33/59/523283359.db2.gz GVIHYASZDZELRP-FQEVSTJZSA-N 0 0 441.480 3.327 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102624813 523374823 /nfs/dbraw/zinc/37/48/23/523374823.db2.gz JOEWEOXFTMMQPK-GHNGSUTGSA-N 0 0 446.297 3.262 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1F ZINC000095346325 523557255 /nfs/dbraw/zinc/55/72/55/523557255.db2.gz YBJAZMYRGDGHLW-FQEVSTJZSA-N 0 0 436.443 3.094 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009379867 523561551 /nfs/dbraw/zinc/56/15/51/523561551.db2.gz UEKFVYMAJFLZER-QUCCMNQESA-N 0 0 438.436 3.361 50 30 IGEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C ZINC000102504857 524021461 /nfs/dbraw/zinc/02/14/61/524021461.db2.gz UWQMRMFEVZNIGW-PGVNHDJNSA-N 0 0 445.475 3.435 50 30 IGEARN COc1cccc([C@@H]2[C@H]3C[N@H+](Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)c1 ZINC000022002407 524134384 /nfs/dbraw/zinc/13/43/84/524134384.db2.gz QNUKQZMVERXGNA-JTHBVZDNSA-N 0 0 440.503 3.182 50 30 IGEARN C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012911057 524241052 /nfs/dbraw/zinc/24/10/52/524241052.db2.gz XXBCECPXFZKBEH-GOSISDBHSA-N 0 0 425.554 3.096 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1 ZINC000013689768 524295997 /nfs/dbraw/zinc/29/59/97/524295997.db2.gz PYWNYIRMLIONOY-FQEVSTJZSA-N 0 0 436.443 3.094 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1 ZINC000013689767 524296598 /nfs/dbraw/zinc/29/65/98/524296598.db2.gz PYWNYIRMLIONOY-HXUWFJFHSA-N 0 0 436.443 3.094 50 30 IGEARN COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O ZINC000002967343 524462275 /nfs/dbraw/zinc/46/22/75/524462275.db2.gz DKIWQSGELAWETE-SFHVURJKSA-N 0 0 447.520 3.007 50 30 IGEARN Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N(C)CCC#N)[C@@H]2c2cccs2)cc1 ZINC000021867105 524923075 /nfs/dbraw/zinc/92/30/75/524923075.db2.gz UZTIBKMOXJAIMK-LAUBAEHRSA-N 0 0 425.510 3.066 50 30 IGEARN C[C@H]1Cc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc2N1S(C)(=O)=O ZINC000012742364 524980286 /nfs/dbraw/zinc/98/02/86/524980286.db2.gz OBZYGHLVJXDOOU-LBPRGKRZSA-N 0 0 445.526 3.034 50 30 IGEARN COc1ccc([C@H](CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)N2CCOCC2)cc1 ZINC000012931034 525356146 /nfs/dbraw/zinc/35/61/46/525356146.db2.gz IQGGUZFFTWQBOE-NRFANRHFSA-N 0 0 434.496 3.062 50 30 IGEARN COc1ccc2ccccc2c1/C=N/N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000009034066 525649368 /nfs/dbraw/zinc/64/93/68/525649368.db2.gz LBDNAYNMQZXGGC-LWVVSQLESA-N 0 0 438.487 3.459 50 30 IGEARN COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000013554459 525926924 /nfs/dbraw/zinc/92/69/24/525926924.db2.gz GGSJWWGIRCWMOF-DBWZVEGISA-N 0 0 436.599 3.263 50 30 IGEARN COc1cccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3ccccn3)CC2)c1 ZINC000021046815 525927243 /nfs/dbraw/zinc/92/72/43/525927243.db2.gz DFFRSROHYPLGTN-UHFFFAOYSA-N 0 0 445.523 3.388 50 30 IGEARN Ic1ccccc1Nc1nc2nonc2[nH]c1=NN=Cc1ccco1 ZINC000012375656 526426445 /nfs/dbraw/zinc/42/64/45/526426445.db2.gz UCRINSSJOOAFAY-CAOOACKPSA-N 0 0 447.196 3.400 50 30 IGEARN N#CCCN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)c1ccc2c(c1)OCCO2 ZINC000009049362 526452351 /nfs/dbraw/zinc/45/23/51/526452351.db2.gz RNKPTBBDVOZYMM-UHFFFAOYSA-N 0 0 441.793 3.239 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000102669348 526457550 /nfs/dbraw/zinc/45/75/50/526457550.db2.gz RBRCKTDDZIHRQD-ANUZPMASSA-N 0 0 428.579 3.307 50 30 IGEARN N#CCn1c(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc2ccccc2c1=O ZINC000013146338 526488533 /nfs/dbraw/zinc/48/85/33/526488533.db2.gz VMBICIBGNONENP-UHFFFAOYSA-N 0 0 430.376 3.445 50 30 IGEARN N#C[C@@](NC(=S)Nc1cccc(Cl)c1)(C(N)=O)C(=S)Nc1cccc(Cl)c1 ZINC000036615016 526503542 /nfs/dbraw/zinc/50/35/42/526503542.db2.gz PQOHOMWOTOOMJM-QGZVFWFLSA-N 0 0 438.365 3.467 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000009580817 526981304 /nfs/dbraw/zinc/98/13/04/526981304.db2.gz AFXGFICXEYNRNO-XZHYIPMRSA-N 0 0 436.942 3.020 50 30 IGEARN Cc1nc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)c(C#N)c(C)c1C ZINC000012635520 527017339 /nfs/dbraw/zinc/01/73/39/527017339.db2.gz KMHXEBFIOZWZIC-UHFFFAOYSA-N 0 0 426.498 3.480 50 30 IGEARN NC(=S)N/N=C(\C(=S)Nc1ccc(I)cc1)c1ccccc1 ZINC000068572233 527110585 /nfs/dbraw/zinc/11/05/85/527110585.db2.gz FTKKBDWWKJYRKB-UYRXBGFRSA-N 0 0 440.335 3.268 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000013557449 527300619 /nfs/dbraw/zinc/30/06/19/527300619.db2.gz JMYHRIMEWGDJQL-HYLQGWQCSA-N 0 0 440.999 3.241 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc(Cl)cc1 ZINC000009306592 527662314 /nfs/dbraw/zinc/66/23/14/527662314.db2.gz FKTBSPVQLUFBFL-BZHIBMDNSA-N 0 0 434.970 3.293 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000095395302 527672134 /nfs/dbraw/zinc/67/21/34/527672134.db2.gz ZMLJMHDTXSUHPT-HXUWFJFHSA-N 0 0 432.436 3.460 50 30 IGEARN O=S(=O)(N/N=C/c1cc(Br)ccc1O)c1ccc(Br)cc1 ZINC000000695308 555542668 /nfs/dbraw/zinc/54/26/68/555542668.db2.gz VBMDDUSRHWSESQ-LZYBPNLTSA-N 0 0 434.109 3.230 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1 ZINC000000815982 555562469 /nfs/dbraw/zinc/56/24/69/555562469.db2.gz UDVSDCBCIAUSSZ-LJQANCHMSA-N 0 0 449.320 3.415 50 30 IGEARN COCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002254228 555762887 /nfs/dbraw/zinc/76/28/87/555762887.db2.gz MWOIFWINSMMGLC-CCVNUDIWSA-N 0 0 441.495 3.297 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3C)C2)[C@@]12c1ccccc1NC2=O ZINC000006545778 556093761 /nfs/dbraw/zinc/09/37/61/556093761.db2.gz AIEFIJJVTZQOCU-HAWMADMCSA-N 0 0 444.487 3.349 50 30 IGEARN C=CCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1ccc(C(=O)OC)cc12 ZINC000002446773 556100240 /nfs/dbraw/zinc/10/02/40/556100240.db2.gz XMWJYGOKILPENC-UHFFFAOYSA-N 0 0 428.404 3.419 50 30 IGEARN O=S(=O)(N[C@@H]1CCCC[C@H]1Sc1nncn1/N=C/c1ccco1)c1ccccc1 ZINC000002684708 556118795 /nfs/dbraw/zinc/11/87/95/556118795.db2.gz GNGGUYSRZRUWKK-QIBHQFNGSA-N 0 0 431.543 3.135 50 30 IGEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCCC[C@@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453223 556184055 /nfs/dbraw/zinc/18/40/55/556184055.db2.gz SQDQHAHNHIOMCY-XYURVEJXSA-N 0 0 433.460 3.098 50 30 IGEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008779511 556214362 /nfs/dbraw/zinc/21/43/62/556214362.db2.gz WIFCAOAZIFTNOL-HXUWFJFHSA-N 0 0 442.537 3.057 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC ZINC000009272932 556271721 /nfs/dbraw/zinc/27/17/21/556271721.db2.gz VXBCOMYZUZGRED-OAQYLSRUSA-N 0 0 441.480 3.246 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)NC)C(=O)N2CCc2ccccc2)cc1 ZINC000009846491 556313466 /nfs/dbraw/zinc/31/34/66/556313466.db2.gz FRMXYSUPTRBOFH-VWOFGYOZSA-N 0 0 439.537 3.174 50 30 IGEARN CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1ccc(C)o1 ZINC000032754861 556324116 /nfs/dbraw/zinc/32/41/16/556324116.db2.gz XXHCAAHHDKIBHQ-SFHVURJKSA-N 0 0 426.498 3.435 50 30 IGEARN NC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000013880940 556325981 /nfs/dbraw/zinc/32/59/81/556325981.db2.gz ZNSVGYQTWKGMAU-MXSHWAGGSA-N 0 0 437.521 3.334 50 30 IGEARN O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000013958232 556345627 /nfs/dbraw/zinc/34/56/27/556345627.db2.gz FZSFNUNWCJYNLH-ZDUSSCGKSA-N 0 0 436.715 3.240 50 30 IGEARN COc1cccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000015890523 556561640 /nfs/dbraw/zinc/56/16/40/556561640.db2.gz GGSJWWGIRCWMOF-DQBSXFRDSA-N 0 0 436.599 3.263 50 30 IGEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000032975526 556600184 /nfs/dbraw/zinc/60/01/84/556600184.db2.gz IXYISXSKKSZEJK-ROUUACIJSA-N 0 0 444.553 3.326 50 30 IGEARN COc1ccc(/C=C2/S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(C)C2=O)cc1OC ZINC000016677389 556622696 /nfs/dbraw/zinc/62/26/96/556622696.db2.gz FCTYGBGQRIIXOO-KDWIEBRMSA-N 0 0 432.523 3.303 50 30 IGEARN CCOC(=O)c1ccc(-c2ccc(/C=N\NS(=O)(=O)c3ccc(OC)cc3)o2)cc1 ZINC000017095780 556659296 /nfs/dbraw/zinc/65/92/96/556659296.db2.gz RZAMBYTYRKNSMZ-HMAPJEAMSA-N 0 0 428.466 3.444 50 30 IGEARN COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000017101280 556666072 /nfs/dbraw/zinc/66/60/72/556666072.db2.gz CDWMOKVIGZULOL-KWMZMRFFSA-N 0 0 437.451 3.223 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000017139137 556669494 /nfs/dbraw/zinc/66/94/94/556669494.db2.gz COQGASPDYZXHKP-FQEVSTJZSA-N 0 0 427.453 3.024 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000017146424 556669931 /nfs/dbraw/zinc/66/99/31/556669931.db2.gz NVVZBQZLAILTIZ-OAQYLSRUSA-N 0 0 441.480 3.414 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC ZINC000017160508 556670592 /nfs/dbraw/zinc/67/05/92/556670592.db2.gz RERBDABYWOMYKR-HXUWFJFHSA-N 0 0 441.480 3.246 50 30 IGEARN C=C(C)CN(CC)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)C1 ZINC000243893771 556683090 /nfs/dbraw/zinc/68/30/90/556683090.db2.gz AUDXYKSANFHKML-RTBURBONSA-N 0 0 439.556 3.103 50 30 IGEARN COc1cccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)c1 ZINC000013810747 556743475 /nfs/dbraw/zinc/74/34/75/556743475.db2.gz UZNXHJJGNHJBIX-XAYXJRQQSA-N 0 0 441.491 3.235 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000019635778 556835035 /nfs/dbraw/zinc/83/50/35/556835035.db2.gz SPZWUCJBIAZJLF-WILYLXEWSA-N 0 0 442.468 3.079 50 30 IGEARN CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)Nc3cccc(C#N)c3)cc21 ZINC000033129772 556869189 /nfs/dbraw/zinc/86/91/89/556869189.db2.gz KYURNSXLLFKWQJ-UHFFFAOYSA-N 0 0 438.553 3.079 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000020029073 556968179 /nfs/dbraw/zinc/96/81/79/556968179.db2.gz GORDACQYQHJFRY-CYFNAFFESA-N 0 0 427.497 3.261 50 30 IGEARN C=CCN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000023074315 556995373 /nfs/dbraw/zinc/99/53/73/556995373.db2.gz FSXZEWOAAFSJJI-UHFFFAOYSA-N 0 0 444.431 3.409 50 30 IGEARN COC(=O)c1nc2n(n1)[C@H](c1ccc(Br)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009608768 557026546 /nfs/dbraw/zinc/02/65/46/557026546.db2.gz CPUUUAOPEDQZCN-OAHLLOKOSA-N 0 0 431.290 3.485 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC ZINC000017180010 557034142 /nfs/dbraw/zinc/03/41/42/557034142.db2.gz KLYJHPDVAWMKQE-NRFANRHFSA-N 0 0 441.480 3.246 50 30 IGEARN COc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000046126658 557038459 /nfs/dbraw/zinc/03/84/59/557038459.db2.gz OUZPQHBWPQXBKN-UHFFFAOYSA-N 0 0 448.479 3.268 50 30 IGEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000046140712 557041906 /nfs/dbraw/zinc/04/19/06/557041906.db2.gz ZORKCJXGKWRGLF-UHFFFAOYSA-N 0 0 438.425 3.375 50 30 IGEARN CC(C)c1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCN2CCOCC2)c1 ZINC000046140726 557041928 /nfs/dbraw/zinc/04/19/28/557041928.db2.gz OYMLGQUQZSRQNR-UHFFFAOYSA-N 0 0 438.528 3.069 50 30 IGEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000033280347 557062895 /nfs/dbraw/zinc/06/28/95/557062895.db2.gz AOZIOTGDCAUNJA-IBGZPJMESA-N 0 0 447.944 3.048 50 30 IGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000101219130 557120315 /nfs/dbraw/zinc/12/03/15/557120315.db2.gz QOGIVONODYDXGI-MLSMKVKPSA-N 0 0 443.550 3.199 50 30 IGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCN(c3ccccc3O)CC2)c1C#N ZINC000014915296 557121005 /nfs/dbraw/zinc/12/10/05/557121005.db2.gz MWVCFGBDWRMSGF-UHFFFAOYSA-N 0 0 443.551 3.491 50 30 IGEARN C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002776235 557129854 /nfs/dbraw/zinc/12/98/54/557129854.db2.gz FSPKXLKYQUWLIA-HNNXBMFYSA-N 0 0 425.279 3.253 50 30 IGEARN Cc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000024746589 557132848 /nfs/dbraw/zinc/13/28/48/557132848.db2.gz YTWBPCRZKAPBBI-UHFFFAOYSA-N 0 0 445.548 3.320 50 30 IGEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000009263330 557184535 /nfs/dbraw/zinc/18/45/35/557184535.db2.gz NJNJJHOFDAKYIJ-UHFFFAOYSA-N 0 0 447.564 3.384 50 30 IGEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(Cl)cc(Cl)c1 ZINC000100875563 557197376 /nfs/dbraw/zinc/19/73/76/557197376.db2.gz SEVVHXMCJWJQSB-FXBPSFAMSA-N 0 0 440.333 3.031 50 30 IGEARN C#CCn1c2c(cccc2C)s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000100893282 557198930 /nfs/dbraw/zinc/19/89/30/557198930.db2.gz UDASVZVVIBXGRH-FCQUAONHSA-N 0 0 439.562 3.170 50 30 IGEARN COc1cccc(C=NNc2[nH]c(=O)nnc2C)c1OCc1ccc(Br)cc1 ZINC000096319309 557199369 /nfs/dbraw/zinc/19/93/69/557199369.db2.gz JDYPBKOARUYKEK-FBHDLOMBSA-N 0 0 444.289 3.269 50 30 IGEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1 ZINC000010986328 557211411 /nfs/dbraw/zinc/21/14/11/557211411.db2.gz PSDXMOLEBXYZTJ-UHFFFAOYSA-N 0 0 440.550 3.060 50 30 IGEARN CCOC(=O)c1c(NC(=O)COC(C)=O)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023312229 557212270 /nfs/dbraw/zinc/21/22/70/557212270.db2.gz CHHLTWAUUZVSMN-JOCHJYFZSA-N 0 0 426.494 3.377 50 30 IGEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCc2ccccn2)C[C@H]1C ZINC000604403909 557246330 /nfs/dbraw/zinc/24/63/30/557246330.db2.gz DEYHHRXMPFSNQY-IPQOISQHSA-N 0 0 428.872 3.349 50 30 IGEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C(=CNc2cccnc2)C(=O)C[C@H]1C ZINC000604404333 557247207 /nfs/dbraw/zinc/24/72/07/557247207.db2.gz FGAZVSBGDWCDSC-OCWBYINJSA-N 0 0 442.855 3.240 50 30 IGEARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccs1 ZINC000018251495 557254341 /nfs/dbraw/zinc/25/43/41/557254341.db2.gz IKQRPKIHRVKYDG-LHLOQNFPSA-N 0 0 447.520 3.059 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OC)c1 ZINC000027020918 557255269 /nfs/dbraw/zinc/25/52/69/557255269.db2.gz SGEAMLWTVLFEAV-OAQYLSRUSA-N 0 0 439.464 3.081 50 30 IGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314251 557272874 /nfs/dbraw/zinc/27/28/74/557272874.db2.gz FEDYFLLBGGSUMK-RRQHQGNBSA-N 0 0 432.542 3.056 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317323 557272949 /nfs/dbraw/zinc/27/29/49/557272949.db2.gz NEGZNXYYZBCJGG-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN C/N=C1\S/C(=C\c2cc(OC)c(O)c(Br)c2Br)C(=O)N1C ZINC000101495783 557289503 /nfs/dbraw/zinc/28/95/03/557289503.db2.gz WOJYCUUESAWVSN-PVLAGDMYSA-N 0 0 436.125 3.458 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000002861186 557315357 /nfs/dbraw/zinc/31/53/57/557315357.db2.gz YIPHNRPKCDXVKF-CQSZACIVSA-N 0 0 442.570 3.451 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000100129505 557330160 /nfs/dbraw/zinc/33/01/60/557330160.db2.gz RUNDXUQURDLLHT-JXFKEZNVSA-N 0 0 447.491 3.129 50 30 IGEARN N#Cc1ccc(OCCOC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000023575065 557366509 /nfs/dbraw/zinc/36/65/09/557366509.db2.gz QETMFDBFPPTLOS-QGZVFWFLSA-N 0 0 448.928 3.235 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102726647 557369787 /nfs/dbraw/zinc/36/97/87/557369787.db2.gz XVVRBSFGUPPEHF-MOBKVPTQSA-N 0 0 438.524 3.466 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)n1 ZINC000102748532 557378831 /nfs/dbraw/zinc/37/88/31/557378831.db2.gz WYGAZFORSXUEEO-SELCWUDQSA-N 0 0 449.338 3.384 50 30 IGEARN COc1ccc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 ZINC000135664948 557410781 /nfs/dbraw/zinc/41/07/81/557410781.db2.gz LUMVURKUSBCXAB-UHFFFAOYSA-N 0 0 434.473 3.376 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 ZINC000102928914 557410847 /nfs/dbraw/zinc/41/08/47/557410847.db2.gz DWQVIMANPAJEEF-YDJIHCHBSA-N 0 0 438.505 3.248 50 30 IGEARN CCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCCNC(=O)c1ccc(OC)cc1 ZINC000103180323 557425680 /nfs/dbraw/zinc/42/56/80/557425680.db2.gz QHFYDRTVVZTYOJ-NRFANRHFSA-N 0 0 431.577 3.283 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000104237656 557453363 /nfs/dbraw/zinc/45/33/63/557453363.db2.gz WJCNCDDYBOLSOP-JBCNATCCSA-N 0 0 441.480 3.176 50 30 IGEARN O=S(=O)(c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cc1)N1CCOCC1 ZINC000008687386 562963015 /nfs/dbraw/zinc/96/30/15/562963015.db2.gz YHNBEBQABZWPBB-UHFFFAOYSA-N 0 0 443.497 3.338 50 30 IGEARN CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c1C ZINC000009963855 562978076 /nfs/dbraw/zinc/97/80/76/562978076.db2.gz GAOGSVCBMOZXKY-CQSZACIVSA-N 0 0 425.441 3.089 50 30 IGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)Cc1coc(-c2ccccc2)n1 ZINC000025163610 568647047 /nfs/dbraw/zinc/64/70/47/568647047.db2.gz BHRINKFAXDHISR-UHFFFAOYSA-N 0 0 444.470 3.412 50 30 IGEARN Cc1sc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C#N)c1C ZINC000019168638 568758502 /nfs/dbraw/zinc/75/85/02/568758502.db2.gz DAKNORSZQJGHBS-UHFFFAOYSA-N 0 0 428.539 3.036 50 30 IGEARN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCOC)c(=O)c1ccccc14 ZINC000008792549 568816345 /nfs/dbraw/zinc/81/63/45/568816345.db2.gz FWLGZAXMEQOMFE-UHFFFAOYSA-N 0 0 441.487 3.462 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccccc1 ZINC000008834776 568816709 /nfs/dbraw/zinc/81/67/09/568816709.db2.gz WHFYWTBOHCJYPV-CURYZJDOSA-N 0 0 434.492 3.104 50 30 IGEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1 ZINC000009234018 568818207 /nfs/dbraw/zinc/81/82/07/568818207.db2.gz LJXSZMOPFYBXIA-LJQANCHMSA-N 0 0 435.524 3.284 50 30 IGEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)C1 ZINC000009329147 568818655 /nfs/dbraw/zinc/81/86/55/568818655.db2.gz UXJNJPMHQYWPPK-MRXNPFEDSA-N 0 0 441.915 3.321 50 30 IGEARN C=CCn1c(CN(C)Cc2ccc(OC)c(OC)c2OC)nnc1SC[C@H]1CCCO1 ZINC000011815958 568820773 /nfs/dbraw/zinc/82/07/73/568820773.db2.gz UKCGAUXKKGXGJW-QGZVFWFLSA-N 0 0 448.589 3.393 50 30 IGEARN C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OC)nnc1-c1cccnc1 ZINC000016552008 568829958 /nfs/dbraw/zinc/82/99/58/568829958.db2.gz WNACKGZKDVDHNE-UHFFFAOYSA-N 0 0 429.527 3.413 50 30 IGEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000000687791 568832008 /nfs/dbraw/zinc/83/20/08/568832008.db2.gz GMIQYJZJPVYTHR-KRWDZBQOSA-N 0 0 435.553 3.364 50 30 IGEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000001109584 568833139 /nfs/dbraw/zinc/83/31/39/568833139.db2.gz VYPUHWSUKSGIBS-FQEVSTJZSA-N 0 0 430.254 3.171 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000102674478 568887942 /nfs/dbraw/zinc/88/79/42/568887942.db2.gz MEZILQQFCOEEBK-MPFCKMIDSA-N 0 0 444.491 3.114 50 30 IGEARN Cc1cccc(-c2c3c(c4n2CCO[C@@H]4c2ccc(C#N)cc2)n(C)c(=O)n(C)c3=O)c1 ZINC000064788250 568956659 /nfs/dbraw/zinc/95/66/59/568956659.db2.gz XMOVWWGEKZZNRX-HSZRJFAPSA-N 0 0 426.476 3.005 50 30 IGEARN C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)Nc3cccc(C#N)c3)ccc2S1 ZINC000065077967 569100719 /nfs/dbraw/zinc/10/07/19/569100719.db2.gz ZDQDFMJZAXHSBF-CYBMUJFWSA-N 0 0 429.523 3.184 50 30 IGEARN C=C1C(N2CCCN(C(=O)Nc3cccc(C#N)c3)CC2)=NS(=O)(=O)C1c1ccccc1 ZINC000065271908 569128730 /nfs/dbraw/zinc/12/87/30/569128730.db2.gz AONOYUGCGOLJCJ-UHFFFAOYSA-N 0 0 449.536 3.271 50 30 IGEARN N#Cc1ccc(Oc2ccc(NC(=O)N[C@@H]3CCO[C@]4(CCS(=O)(=O)C4)C3)cc2)cc1 ZINC000170591929 569140997 /nfs/dbraw/zinc/14/09/97/569140997.db2.gz HSABUPAXBQSLFY-XMSQKQJNSA-N 0 0 441.509 3.208 50 30 IGEARN CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2ccccn2)S(=O)(=O)CCCC#N)CC1 ZINC000170611309 569145166 /nfs/dbraw/zinc/14/51/66/569145166.db2.gz OLWLDDBVTJSLHT-IBGZPJMESA-N 0 0 436.578 3.307 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000013577388 569155984 /nfs/dbraw/zinc/15/59/84/569155984.db2.gz YNXYHQGBCJUMKP-KRWDZBQOSA-N 0 0 433.493 3.107 50 30 IGEARN N#CCc1ccc(OC[C@H](O)Cn2c(CNC(=O)c3ccccc3)nc3ccccc32)cc1 ZINC000014289416 569158482 /nfs/dbraw/zinc/15/84/82/569158482.db2.gz VSWMFULSZGXKDR-OAQYLSRUSA-N 0 0 440.503 3.472 50 30 IGEARN C=CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1-c1cccc(C)c1 ZINC000089678072 569161276 /nfs/dbraw/zinc/16/12/76/569161276.db2.gz ZUWDJWVYBKGSHI-UHFFFAOYSA-N 0 0 440.550 3.376 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccsc3)CC2)cc1 ZINC000016786446 569161883 /nfs/dbraw/zinc/16/18/83/569161883.db2.gz NNKGJZXVBPYGIO-UHFFFAOYSA-N 0 0 449.623 3.070 50 30 IGEARN N=C(NN=Cc1cccs1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000002071369 569176955 /nfs/dbraw/zinc/17/69/55/569176955.db2.gz QAAFWTVWOCRMTO-CYBMUJFWSA-N 0 0 437.344 3.434 50 30 IGEARN COc1ccc(CN=Nc2nc(Nc3ccc(C)cc3)nc(N3CCOCC3)n2)c(OC)c1 ZINC000252592732 569192647 /nfs/dbraw/zinc/19/26/47/569192647.db2.gz BFXBLFZWQNWUIO-UHFFFAOYSA-N 0 0 449.515 3.223 50 30 IGEARN C=CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 ZINC000002957593 569212895 /nfs/dbraw/zinc/21/28/95/569212895.db2.gz SFSCTTGFZCHITL-YBEGLDIGSA-N 0 0 429.270 3.251 50 30 IGEARN N#Cc1c(SCC(=O)Nc2ccccn2)nsc1SCC(=O)Nc1ccccn1 ZINC000002268362 569215708 /nfs/dbraw/zinc/21/57/08/569215708.db2.gz JFZHRHYYAPVODP-UHFFFAOYSA-N 0 0 442.551 3.266 50 30 IGEARN C=CC[C@]12C[C@H](OC1=O)[C@H]1[C@H](CC=C3CC4(CC[C@@]31C)OCCO4)[C@@]2(O)C#COCC ZINC000005952654 569256576 /nfs/dbraw/zinc/25/65/76/569256576.db2.gz FWDFFUHSEYJMKM-UGRPQDFWSA-N 0 0 428.525 3.102 50 30 IGEARN COC(=O)c1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000018182009 569286241 /nfs/dbraw/zinc/28/62/41/569286241.db2.gz VNEJLCQYJZSXOV-MRXNPFEDSA-N 0 0 429.432 3.343 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2csc(-c3cccs3)n2)CC1 ZINC000013108030 569310145 /nfs/dbraw/zinc/31/01/45/569310145.db2.gz WZRVPPYZDWGHEF-UHFFFAOYSA-N 0 0 430.580 3.250 50 30 IGEARN N#Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000013120975 569310863 /nfs/dbraw/zinc/31/08/63/569310863.db2.gz YCUBQGJRPYYUFT-UHFFFAOYSA-N 0 0 429.432 3.234 50 30 IGEARN COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F ZINC000070665200 569315173 /nfs/dbraw/zinc/31/51/73/569315173.db2.gz QJKIDXTXZKTSLZ-RLWOSIDBSA-N 0 0 444.499 3.454 50 30 IGEARN Cc1ccc(N(CCC#N)C(=O)[C@@H](C)N2CCC(NC(=O)Cc3ccc(O)cc3)CC2)cc1 ZINC000078969257 569320776 /nfs/dbraw/zinc/32/07/76/569320776.db2.gz ONCSSGYWPMUMLC-HXUWFJFHSA-N 0 0 448.567 3.159 50 30 IGEARN Cc1ncc(CON=C(N)c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)s1 ZINC000079013811 569321865 /nfs/dbraw/zinc/32/18/65/569321865.db2.gz MIYRJEZYTQMXES-UHFFFAOYSA-N 0 0 426.521 3.149 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)Cc2c(C)nc3nc(SC)nn3c2C)c1C ZINC000019614648 569322918 /nfs/dbraw/zinc/32/29/18/569322918.db2.gz UBCBZQUZYQPKLZ-UHFFFAOYSA-N 0 0 427.530 3.036 50 30 IGEARN C=CCn1cc(C(=O)NCCCC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 ZINC000020240494 569357697 /nfs/dbraw/zinc/35/76/97/569357697.db2.gz PSRFYXYKNYQNJF-UHFFFAOYSA-N 0 0 445.585 3.138 50 30 IGEARN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccncc1 ZINC000020310252 569360136 /nfs/dbraw/zinc/36/01/36/569360136.db2.gz HLXOBJAEZQYIAB-NRFANRHFSA-N 0 0 439.512 3.106 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000096900245 569402523 /nfs/dbraw/zinc/40/25/23/569402523.db2.gz DSIZOJWDUWMTSQ-SBONIWPVSA-N 0 0 442.562 3.123 50 30 IGEARN Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2)cc1 ZINC000002652074 569415049 /nfs/dbraw/zinc/41/50/49/569415049.db2.gz HUZPCAIIBSNDAN-UHFFFAOYSA-N 0 0 449.488 3.463 50 30 IGEARN Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)ccc1F ZINC000057494634 569437725 /nfs/dbraw/zinc/43/77/25/569437725.db2.gz AUVJEJIADHYOLD-UHFFFAOYSA-N 0 0 434.452 3.172 50 30 IGEARN C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000003318738 569445851 /nfs/dbraw/zinc/44/58/51/569445851.db2.gz JORIXTRIFIYPSG-UHFFFAOYSA-N 0 0 434.587 3.239 50 30 IGEARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1 ZINC000003361358 569447911 /nfs/dbraw/zinc/44/79/11/569447911.db2.gz JQDLXJXJIDEOAF-UHFFFAOYSA-N 0 0 449.488 3.179 50 30 IGEARN Cn1cc(/C=C2/Oc3cc(OCC(=O)NCCn4ccnc4)ccc3C2=O)c2ccccc21 ZINC000217593840 569449685 /nfs/dbraw/zinc/44/96/85/569449685.db2.gz LPMCSQHFAGGKGR-FSJBWODESA-N 0 0 442.475 3.186 50 30 IGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1nc(-c2cc(F)ccc2F)cs1 ZINC000040114771 569489180 /nfs/dbraw/zinc/48/91/80/569489180.db2.gz NVTNAOQUWQHCGJ-UHFFFAOYSA-N 0 0 426.408 3.198 50 30 IGEARN Cc1oc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040287652 569498249 /nfs/dbraw/zinc/49/82/49/569498249.db2.gz ASKNIKSTHWVWPY-OAHLLOKOSA-N 0 0 434.518 3.270 50 30 IGEARN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C ZINC000009060519 569499509 /nfs/dbraw/zinc/49/95/09/569499509.db2.gz XEKWNNIQRZJLGW-HXUWFJFHSA-N 0 0 429.469 3.284 50 30 IGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C[C@H](C)O1 ZINC000009065634 569499666 /nfs/dbraw/zinc/49/96/66/569499666.db2.gz CSGMGQHZWLTNJH-WSTZPKSXSA-N 0 0 429.524 3.209 50 30 IGEARN C/C(=N\OCc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1N)c1ccccc1 ZINC000009089626 569500971 /nfs/dbraw/zinc/50/09/71/569500971.db2.gz XUEUPYAUCNBQMY-LQKURTRISA-N 0 0 427.464 3.303 50 30 IGEARN N#Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 ZINC000009130207 569505999 /nfs/dbraw/zinc/50/59/99/569505999.db2.gz OZFDOHPXFWBPEG-UHFFFAOYSA-N 0 0 435.461 3.383 50 30 IGEARN Cc1c(C(=O)N2CCC(C)CC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000070021214 569528796 /nfs/dbraw/zinc/52/87/96/569528796.db2.gz QHMBTJKTMKYKFX-UHFFFAOYSA-N 0 0 441.539 3.277 50 30 IGEARN O=C(COc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000009447478 569536026 /nfs/dbraw/zinc/53/60/26/569536026.db2.gz DWWXGYLQGHMSGU-OVGZCAFISA-N 0 0 436.942 3.020 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000009453377 569536611 /nfs/dbraw/zinc/53/66/11/569536611.db2.gz REPMPITYJPCZMW-BZHIBMDNSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000009510444 569542730 /nfs/dbraw/zinc/54/27/30/569542730.db2.gz JUCAMDKLPFKXHE-LTDXQCTPSA-N 0 0 426.972 3.246 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000009579661 569548533 /nfs/dbraw/zinc/54/85/33/569548533.db2.gz PAJRKAGTNUDLCR-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000009579863 569548576 /nfs/dbraw/zinc/54/85/76/569548576.db2.gz WJBPHUWCJZLMQO-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN COc1cc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009581034 569549121 /nfs/dbraw/zinc/54/91/21/569549121.db2.gz XZAFSOGSPXWRSD-JQQZHOSQSA-N 0 0 446.978 3.005 50 30 IGEARN CCOC(=O)c1c(N)sc(C(=O)NC)c1CSc1nc2ccccc2n1CCC#N ZINC000009630381 569553599 /nfs/dbraw/zinc/55/35/99/569553599.db2.gz JEAZIMSOWWZVJR-UHFFFAOYSA-N 0 0 443.554 3.422 50 30 IGEARN C[C@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)Nc1cccc(C#N)c1 ZINC000009669723 569558094 /nfs/dbraw/zinc/55/80/94/569558094.db2.gz CDYSVZVBCFGNJE-NSHDSACASA-N 0 0 443.330 3.412 50 30 IGEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2F)c1=O ZINC000009692724 569561128 /nfs/dbraw/zinc/56/11/28/569561128.db2.gz QSGRMAIKGBWHNK-UHFFFAOYSA-N 0 0 443.478 3.467 50 30 IGEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2cccc(OC)c2)n(C)c1=O ZINC000009713303 569562563 /nfs/dbraw/zinc/56/25/63/569562563.db2.gz WDGUHLJUQXSQNG-UHFFFAOYSA-N 0 0 441.491 3.390 50 30 IGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000009958911 569574961 /nfs/dbraw/zinc/57/49/61/569574961.db2.gz CGZCELGFYUSTSX-UHFFFAOYSA-N 0 0 434.521 3.206 50 30 IGEARN N#CC1(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CCCCC1 ZINC000009984281 569576650 /nfs/dbraw/zinc/57/66/50/569576650.db2.gz DUBGPXDNUMVVGM-UHFFFAOYSA-N 0 0 429.480 3.434 50 30 IGEARN C#CCNC(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1-c1ccc(OC)cc1 ZINC000010439268 569582216 /nfs/dbraw/zinc/58/22/16/569582216.db2.gz SMRXACDQGKETKJ-UHFFFAOYSA-N 0 0 427.551 3.168 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(CC)CC3)cc1 ZINC000022698995 518772497 /nfs/dbraw/zinc/77/24/97/518772497.db2.gz DQQTVQHMNSPNNP-UHFFFAOYSA-N 0 0 446.598 3.136 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cc2C1=O ZINC000012813053 518849820 /nfs/dbraw/zinc/84/98/20/518849820.db2.gz FQSLWESYBCECDP-UHFFFAOYSA-N 0 0 446.290 3.486 50 30 IGEARN C=CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012343770 518881110 /nfs/dbraw/zinc/88/11/10/518881110.db2.gz UMGLZTLHZJODLO-SFQUDFHCSA-N 0 0 430.258 3.430 50 30 IGEARN C=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(OCc2ccccc2)c(OCC)c1 ZINC000009544346 518906432 /nfs/dbraw/zinc/90/64/32/518906432.db2.gz KRNAYGYJHXFEHD-ACCUITESSA-N 0 0 438.480 3.233 50 30 IGEARN C=CCNC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC ZINC000021604678 518926392 /nfs/dbraw/zinc/92/63/92/518926392.db2.gz HACJPXPMSSLHCI-HNNXBMFYSA-N 0 0 436.603 3.014 50 30 IGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923925 518971906 /nfs/dbraw/zinc/97/19/06/518971906.db2.gz RLJTTZOMNZIKHP-GHTZIAJQSA-N 0 0 442.468 3.281 50 30 IGEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1 ZINC000010524284 519013160 /nfs/dbraw/zinc/01/31/60/519013160.db2.gz BFZVRNKJHPUIGL-AWNIVKPZSA-N 0 0 426.444 3.044 50 30 IGEARN C=CCOc1ccc(/C=C\C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000096450218 519016270 /nfs/dbraw/zinc/01/62/70/519016270.db2.gz ILTQKBUIXBPVRI-QINSGFPZSA-N 0 0 447.491 3.244 50 30 IGEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000101314026 519058358 /nfs/dbraw/zinc/05/83/58/519058358.db2.gz CBFURERUSAOGSM-ZHHPLPSFSA-N 0 0 448.519 3.005 50 30 IGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1=O ZINC000064999004 519160827 /nfs/dbraw/zinc/16/08/27/519160827.db2.gz HGZKMJNENOTAGY-UHFFFAOYSA-N 0 0 444.369 3.346 50 30 IGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O ZINC000038652753 519161870 /nfs/dbraw/zinc/16/18/70/519161870.db2.gz ZKMYUZNPZYDNFF-UHFFFAOYSA-N 0 0 439.269 3.210 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1C ZINC000012536819 519169287 /nfs/dbraw/zinc/16/92/87/519169287.db2.gz AZLZHWJGINUNJC-UHFFFAOYSA-N 0 0 427.457 3.075 50 30 IGEARN C=CCn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000012379135 519177760 /nfs/dbraw/zinc/17/77/60/519177760.db2.gz COFXQNJABSGPDD-UHFFFAOYSA-N 0 0 439.516 3.307 50 30 IGEARN C=CCn1c(SCC(=O)NC2CCCCC2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320083 519206708 /nfs/dbraw/zinc/20/67/08/519206708.db2.gz QROFTHJODUGPDZ-UHFFFAOYSA-N 0 0 435.619 3.426 50 30 IGEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccco1 ZINC000012851350 519248076 /nfs/dbraw/zinc/24/80/76/519248076.db2.gz LJQKKEMSGXMHCG-ZDUSSCGKSA-N 0 0 436.497 3.077 50 30 IGEARN C=CCn1c2c(s/c1=N/C(=O)CCS(=O)(=O)c1ccccc1)c(OC)ccc2OC ZINC000100911224 519260776 /nfs/dbraw/zinc/26/07/76/519260776.db2.gz ZVCSAKLKGHJUJE-QURGRASLSA-N 0 0 446.550 3.197 50 30 IGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1 ZINC000012558008 519807839 /nfs/dbraw/zinc/80/78/39/519807839.db2.gz BTFAVALSCNXQPY-OXJNMPFZSA-N 0 0 438.619 3.181 50 30 IGEARN CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000049257944 519819941 /nfs/dbraw/zinc/81/99/41/519819941.db2.gz SGSJWJWGRCKQGN-NRFANRHFSA-N 0 0 443.450 3.209 50 30 IGEARN CCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C ZINC000008828515 520054179 /nfs/dbraw/zinc/05/41/79/520054179.db2.gz ZIAYDJXQRMBMON-FQEVSTJZSA-N 0 0 425.595 3.425 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2Cl)cc1 ZINC000102889908 520843141 /nfs/dbraw/zinc/84/31/41/520843141.db2.gz PZECXBNSDYFXPW-YDJIHCHBSA-N 0 0 445.899 3.169 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 ZINC000014943854 521089986 /nfs/dbraw/zinc/08/99/86/521089986.db2.gz KKLDRTRWKIQHIN-LKBUQDJMSA-N 0 0 441.505 3.256 50 30 IGEARN CCCCn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000013230745 521370211 /nfs/dbraw/zinc/37/02/11/521370211.db2.gz JIERBDGLHGJMEM-HWQXQVJZSA-N 0 0 445.321 3.057 50 30 IGEARN CN([C@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000095944048 523629429 /nfs/dbraw/zinc/62/94/29/523629429.db2.gz JQZDCKZFBCMFQS-GOSISDBHSA-N 0 0 437.363 3.127 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(O)c1 ZINC000013483058 523667325 /nfs/dbraw/zinc/66/73/25/523667325.db2.gz DXBGEEHCVDWSJQ-XFPJRNFQSA-N 0 0 439.508 3.491 50 30 IGEARN COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1OC ZINC000013095662 523756621 /nfs/dbraw/zinc/75/66/21/523756621.db2.gz NVCLLTIGBWQBCA-UHFFFAOYSA-N 0 0 431.514 3.207 50 30 IGEARN COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3cc(OC)ccc3N2[C@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000248377125 523827221 /nfs/dbraw/zinc/82/72/21/523827221.db2.gz FROGISDDCMUVBR-NXYDZRKXSA-N 0 0 447.447 3.243 50 30 IGEARN CN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)[C@H](c1ccccc1)c1ccccn1 ZINC000040135119 523936991 /nfs/dbraw/zinc/93/69/91/523936991.db2.gz PTHSRXXNZDSQJG-JOCHJYFZSA-N 0 0 434.521 3.135 50 30 IGEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 ZINC000008818470 523996435 /nfs/dbraw/zinc/99/64/35/523996435.db2.gz QAUPJBSWLPFUDZ-ZGUVFNMESA-N 0 0 431.456 3.485 50 30 IGEARN COc1ccccc1-c1nc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[nH]1 ZINC000040154204 524277646 /nfs/dbraw/zinc/27/76/46/524277646.db2.gz MUQSIYURVZRIQQ-OAHLLOKOSA-N 0 0 441.513 3.169 50 30 IGEARN COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)NC3CCCC3)co2)CC1 ZINC000056949822 524558282 /nfs/dbraw/zinc/55/82/82/524558282.db2.gz KMOSJHZTZLGOOK-UHFFFAOYSA-N 0 0 441.528 3.249 50 30 IGEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1 ZINC000001187232 525516018 /nfs/dbraw/zinc/51/60/18/525516018.db2.gz DQBKCIVTOXSCAF-HZHRSRAPSA-N 0 0 429.542 3.135 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000013557675 526457643 /nfs/dbraw/zinc/45/76/43/526457643.db2.gz VRQVENFYQRODFU-FHXNKAKFSA-N 0 0 446.569 3.446 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000013554432 526457827 /nfs/dbraw/zinc/45/78/27/526457827.db2.gz RBRCKTDDZIHRQD-MFHOCOOASA-N 0 0 428.579 3.307 50 30 IGEARN Cc1nc(-c2ccccn2)sc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035392707 526610492 /nfs/dbraw/zinc/61/04/92/526610492.db2.gz OTSZDNKHYRCIEX-UHFFFAOYSA-N 0 0 441.538 3.236 50 30 IGEARN N#Cc1cccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000012900109 526726430 /nfs/dbraw/zinc/72/64/30/526726430.db2.gz IVXUKOWXEXPBNO-UHFFFAOYSA-N 0 0 433.917 3.404 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1 ZINC000011914284 526833296 /nfs/dbraw/zinc/83/32/96/526833296.db2.gz ZFTKLPCBIZPDIR-BBRMVZONSA-N 0 0 437.926 3.167 50 30 IGEARN O=C(COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)Nc1ccc2c(c1)OCO2 ZINC000009127140 526917150 /nfs/dbraw/zinc/91/71/50/526917150.db2.gz VKLKPWQOZHFRCL-BQYQJAHWSA-N 0 0 436.342 3.268 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000008974242 526980927 /nfs/dbraw/zinc/98/09/27/526980927.db2.gz KGDUJKOFTSFIDP-WFJJUKAGSA-N 0 0 436.942 3.020 50 30 IGEARN O=S(=O)(C=Cc1ccccc1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013040784 527157580 /nfs/dbraw/zinc/15/75/80/527157580.db2.gz PIJNIMNIDVGASR-JQIJEIRASA-N 0 0 433.555 3.350 50 30 IGEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cc(=O)[nH]c2ccccc21 ZINC000089866616 527252473 /nfs/dbraw/zinc/25/24/73/527252473.db2.gz SNJJAXLQSRODFQ-UHFFFAOYSA-N 0 0 438.509 3.031 50 30 IGEARN O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(Cl)c1 ZINC000082157894 527274822 /nfs/dbraw/zinc/27/48/22/527274822.db2.gz DFCUWRXWIMSKJN-UHFFFAOYSA-N 0 0 425.913 3.464 50 30 IGEARN O=C(Cn1ccnc1[C@@H](O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000328593849 527284848 /nfs/dbraw/zinc/28/48/48/527284848.db2.gz RMOGXISJRKNYHU-IBGZPJMESA-N 0 0 446.554 3.099 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000013557282 527285324 /nfs/dbraw/zinc/28/53/24/527285324.db2.gz ZTRTTYJMSJAMGC-NCCQTLTRSA-N 0 0 448.997 3.222 50 30 IGEARN O=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000012699448 527294065 /nfs/dbraw/zinc/29/40/65/527294065.db2.gz FFEBEGICLUPYBF-UHFFFAOYSA-N 0 0 430.486 3.027 50 30 IGEARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000015934901 527544219 /nfs/dbraw/zinc/54/42/19/527544219.db2.gz WTFLURSUQAPMDE-UHFFFAOYSA-N 0 0 431.452 3.137 50 30 IGEARN N#CCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2 ZINC000009283483 555544396 /nfs/dbraw/zinc/54/43/96/555544396.db2.gz MGKUZBTWXAMLCC-UHFFFAOYSA-N 0 0 433.464 3.362 50 30 IGEARN COc1ccc(/C=N/N=C2/NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)cc1OC ZINC000001029344 555605461 /nfs/dbraw/zinc/60/54/61/555605461.db2.gz BJZJDHDNEJVWBQ-TZRLVWCCSA-N 0 0 427.482 3.315 50 30 IGEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)c1 ZINC000002257816 555763156 /nfs/dbraw/zinc/76/31/56/555763156.db2.gz NEIWTELZCLFUEA-BMAFUFKNSA-N 0 0 428.496 3.266 50 30 IGEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1 ZINC000003646372 555943653 /nfs/dbraw/zinc/94/36/53/555943653.db2.gz XPXPDAZQXWTUQW-KRWDZBQOSA-N 0 0 449.894 3.392 50 30 IGEARN CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1 ZINC000097466861 556216447 /nfs/dbraw/zinc/21/64/47/556216447.db2.gz YTVXBJCZLFKGMD-UHFFFAOYSA-N 0 0 441.491 3.077 50 30 IGEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 ZINC000009575303 556300111 /nfs/dbraw/zinc/30/01/11/556300111.db2.gz MYKHFMBNRGHREZ-QGZVFWFLSA-N 0 0 426.538 3.008 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1[C@H](C)Oc1ccccc1 ZINC000032604166 556406622 /nfs/dbraw/zinc/40/66/22/556406622.db2.gz QDWXGAZMDHUBGQ-HNNXBMFYSA-N 0 0 437.525 3.434 50 30 IGEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1 ZINC000016152742 556585844 /nfs/dbraw/zinc/58/58/44/556585844.db2.gz BSMAQLPCKVVJNN-FQEVSTJZSA-N 0 0 428.895 3.008 50 30 IGEARN Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cs2)cc1 ZINC000016635049 556618937 /nfs/dbraw/zinc/61/89/37/556618937.db2.gz VXILTFFSCYOSFA-UHFFFAOYSA-N 0 0 438.578 3.497 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000017112297 556667721 /nfs/dbraw/zinc/66/77/21/556667721.db2.gz DQSOCQBWWJTFQE-NRFANRHFSA-N 0 0 441.480 3.333 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000011913899 556672715 /nfs/dbraw/zinc/67/27/15/556672715.db2.gz BPJLXYBELWTWCA-SJLPKXTDSA-N 0 0 431.897 3.105 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c(OC)c1 ZINC000013729315 556721347 /nfs/dbraw/zinc/72/13/47/556721347.db2.gz ANJVMXPOKNGSSM-HXUWFJFHSA-N 0 0 437.452 3.162 50 30 IGEARN CC(C)(C)NC(=O)CCN(/N=C/c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000019645492 556840073 /nfs/dbraw/zinc/84/00/73/556840073.db2.gz OMYWVVUCCFBLLT-OEAKJJBVSA-N 0 0 446.960 3.430 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000019805609 556918268 /nfs/dbraw/zinc/91/82/68/556918268.db2.gz HJWMAMDWRAASFM-IBGZPJMESA-N 0 0 430.457 3.389 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000019805608 556918294 /nfs/dbraw/zinc/91/82/94/556918294.db2.gz HJWMAMDWRAASFM-LJQANCHMSA-N 0 0 430.457 3.389 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC ZINC000020029096 556968182 /nfs/dbraw/zinc/96/81/82/556968182.db2.gz YTSGDNAVUVXJEX-CYFNAFFESA-N 0 0 427.497 3.261 50 30 IGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccncc1 ZINC000020309105 557007256 /nfs/dbraw/zinc/00/72/56/557007256.db2.gz XSRNYRXQPBOJRN-NRFANRHFSA-N 0 0 431.492 3.470 50 30 IGEARN CCOC(=O)c1sc(NC(=O)CCCS(=O)(=O)Cc2ccccc2)c(C#N)c1C ZINC000010688417 557017579 /nfs/dbraw/zinc/01/75/79/557017579.db2.gz COFZMLLAMFUULN-UHFFFAOYSA-N 0 0 434.539 3.439 50 30 IGEARN N#Cc1ccc(Oc2nc(F)c(Cl)c3c2N(C[C@H]2CCCO2)CCS3(=O)=O)cc1 ZINC000024615071 557045777 /nfs/dbraw/zinc/04/57/77/557045777.db2.gz YSNIWWRGZWDKAU-CQSZACIVSA-N 0 0 437.880 3.311 50 30 IGEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(Cl)c1)CN(CCN1CCOCC1)CO3 ZINC000022935611 557052373 /nfs/dbraw/zinc/05/23/73/557052373.db2.gz ZHUWEXBYFPNDEU-BKUYFWCQSA-N 0 0 426.900 3.440 50 30 IGEARN N#Cc1ccccc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000754939 557168999 /nfs/dbraw/zinc/16/89/99/557168999.db2.gz LXTFUGBWNSQAQZ-NRFANRHFSA-N 0 0 440.415 3.312 50 30 IGEARN COCCC[NH+]=Cc1c(C)[n-]n(-c2ccc(Br)cc2Br)c1=O ZINC000100992917 557211759 /nfs/dbraw/zinc/21/17/59/557211759.db2.gz UWXBYYUGTOJFJE-GIJQJNRQSA-N 0 0 431.128 3.454 50 30 IGEARN COc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C#N ZINC000018193088 557247021 /nfs/dbraw/zinc/24/70/21/557247021.db2.gz FQPKEMYKFXJPLU-LSCVHKIXSA-N 0 0 438.421 3.374 50 30 IGEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCCn2cccn2)C[C@H]1C ZINC000604404922 557248066 /nfs/dbraw/zinc/24/80/66/557248066.db2.gz LZNWFEKGCZBUKZ-DMZKTXOQSA-N 0 0 445.903 3.040 50 30 IGEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000018195758 557248022 /nfs/dbraw/zinc/24/80/22/557248022.db2.gz KHFJCPHFJMJARK-LJQANCHMSA-N 0 0 433.464 3.453 50 30 IGEARN CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(C(C)(C)C)cc3)CC2=O)CC1 ZINC000100428801 557260805 /nfs/dbraw/zinc/26/08/05/557260805.db2.gz UGHWHSREBIQIHZ-UHFFFAOYSA-N 0 0 439.600 3.027 50 30 IGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000101309556 557271806 /nfs/dbraw/zinc/27/18/06/557271806.db2.gz ZFVGKOYUKPDIAA-OLRZEJHZSA-N 0 0 436.505 3.199 50 30 IGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314255 557272788 /nfs/dbraw/zinc/27/27/88/557272788.db2.gz FEDYFLLBGGSUMK-YMYHBSLRSA-N 0 0 432.542 3.056 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1 ZINC000100952719 557279700 /nfs/dbraw/zinc/27/97/00/557279700.db2.gz FCJYLVGFQLVFCN-VWOFGYOZSA-N 0 0 439.537 3.174 50 30 IGEARN O=C([O-])c1ccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000102590459 557357021 /nfs/dbraw/zinc/35/70/21/557357021.db2.gz YRYIQARQDFRDFB-LJQANCHMSA-N 0 0 426.492 3.102 50 30 IGEARN Cc1c(/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c(=O)n(-c2ccccc2)n1C ZINC000102619243 557359692 /nfs/dbraw/zinc/35/96/92/557359692.db2.gz ASTFKZTYLAVTDO-ZVHZXABRSA-N 0 0 436.493 3.142 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000102626484 557360387 /nfs/dbraw/zinc/36/03/87/557360387.db2.gz JMYHRIMEWGDJQL-VFAFWLKOSA-N 0 0 440.999 3.241 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000102670160 557362799 /nfs/dbraw/zinc/36/27/99/557362799.db2.gz HURABYDMRMGOGI-YMYHBSLRSA-N 0 0 432.542 3.450 50 30 IGEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C1 ZINC000102684292 557368575 /nfs/dbraw/zinc/36/85/75/557368575.db2.gz VWJAVFXSMOCCHX-MJGOQNOKSA-N 0 0 449.555 3.465 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)ccc1O ZINC000102725706 557369509 /nfs/dbraw/zinc/36/95/09/557369509.db2.gz CYQUQQOLGJXHFD-JBCNATCCSA-N 0 0 441.480 3.176 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC ZINC000102719089 557375289 /nfs/dbraw/zinc/37/52/89/557375289.db2.gz ABTUFDMLDHAOKK-NHFXJNLRSA-N 0 0 441.480 3.089 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)ccc2O1 ZINC000102771502 557381865 /nfs/dbraw/zinc/38/18/65/557381865.db2.gz NHKCOMLHHONYQB-NFGHKGSMSA-N 0 0 433.464 3.312 50 30 IGEARN CCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000023989867 557390217 /nfs/dbraw/zinc/39/02/17/557390217.db2.gz IAFLCYMXHBHKNJ-UHFFFAOYSA-N 0 0 441.944 3.459 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1 ZINC000102884754 557409097 /nfs/dbraw/zinc/40/90/97/557409097.db2.gz DZHLIGAWRMRJFY-JBCNATCCSA-N 0 0 440.496 3.123 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102928224 557410312 /nfs/dbraw/zinc/41/03/12/557410312.db2.gz KQHGAUBKOIUXLE-HOGKFDNTSA-N 0 0 438.499 3.278 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl ZINC000102929301 557410771 /nfs/dbraw/zinc/41/07/71/557410771.db2.gz NBPPVUKRJYCVFH-LFVOPCPISA-N 0 0 430.888 3.077 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000102930247 557413918 /nfs/dbraw/zinc/41/39/18/557413918.db2.gz TYBFEFCZASLSKL-HOGKFDNTSA-N 0 0 447.491 3.412 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC ZINC000103959158 557445880 /nfs/dbraw/zinc/44/58/80/557445880.db2.gz XPYAMVRHURNRPA-JBCNATCCSA-N 0 0 441.480 3.089 50 30 IGEARN COc1ccccc1-n1c2ncn(Cc3ccccc3C#N)c2c(=O)n(CCC(C)C)c1=O ZINC000034694422 557848813 /nfs/dbraw/zinc/84/88/13/557848813.db2.gz NAIAOXHVZRRDJH-UHFFFAOYSA-N 0 0 443.507 3.324 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 ZINC000003260999 562933500 /nfs/dbraw/zinc/93/35/00/562933500.db2.gz XTLOXKVTOAEXHI-HSZRJFAPSA-N 0 0 439.471 3.307 50 30 IGEARN C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1 ZINC000004082736 562941615 /nfs/dbraw/zinc/94/16/15/562941615.db2.gz RYOZWLXSSKAVIJ-GOSISDBHSA-N 0 0 443.507 3.301 50 30 aggregator IGEARN CCOc1ccccc1CNC(=O)[C@@H]1CCCN(c2nn3c(nc(C)cc3=O)s2)C1 ZINC000008933803 562966243 /nfs/dbraw/zinc/96/62/43/562966243.db2.gz JUAGABVGZNQIEE-MRXNPFEDSA-N 0 0 427.530 3.231 50 30 IGEARN C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCCOC)cc1 ZINC000009661875 562974809 /nfs/dbraw/zinc/97/48/09/562974809.db2.gz HHTCIXJVYPLULD-UHFFFAOYSA-N 0 0 446.507 3.203 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894470 563018221 /nfs/dbraw/zinc/01/82/21/563018221.db2.gz DSIZOJWDUWMTSQ-MFHOCOOASA-N 0 0 442.562 3.123 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000020265422 563024352 /nfs/dbraw/zinc/02/43/52/563024352.db2.gz FCASVFSUSVDWJJ-NRFANRHFSA-N 0 0 436.464 3.245 50 30 IGEARN COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@@]13C ZINC000257350717 568731344 /nfs/dbraw/zinc/73/13/44/568731344.db2.gz ZMXBEHBNPUZDNE-UYENEYMESA-N 0 0 448.556 3.423 50 30 IGEARN CC(=O)OCCN(C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12)C(C)=O ZINC000261492008 568734440 /nfs/dbraw/zinc/73/44/40/568734440.db2.gz PDRYIRDFTLDREO-ZPSZDYIASA-N 0 0 429.557 3.479 50 30 IGEARN N#Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2c1CCCC2 ZINC000034851903 568738418 /nfs/dbraw/zinc/73/84/18/568738418.db2.gz WLMNILSBFAIJFB-UHFFFAOYSA-N 0 0 425.514 3.167 50 30 IGEARN COc1ccc(-c2csc(C3=C(N)N(CCCc4nnc5ccccn54)CC3=O)n2)cc1 ZINC000218217897 568740638 /nfs/dbraw/zinc/74/06/38/568740638.db2.gz LOLCXFGMLASMOU-UHFFFAOYSA-N 0 0 446.536 3.006 50 30 IGEARN N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(Br)cc2)c1=O ZINC000049006181 568782181 /nfs/dbraw/zinc/78/21/81/568782181.db2.gz NARUAAUGCQCKJI-UHFFFAOYSA-N 0 0 427.233 3.322 50 30 IGEARN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1O ZINC000003659423 568803493 /nfs/dbraw/zinc/80/34/93/568803493.db2.gz XMWDYFXPACSTDW-XDHOZWIPSA-N 0 0 435.480 3.359 50 30 IGEARN C=CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000006417042 568806481 /nfs/dbraw/zinc/80/64/81/568806481.db2.gz OHHSVTBWRAMRJR-UPUUWEMXSA-N 0 0 428.525 3.482 50 30 IGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000009288066 568818500 /nfs/dbraw/zinc/81/85/00/568818500.db2.gz SHXDFMDPZYLUIH-IBGZPJMESA-N 0 0 439.443 3.354 50 30 IGEARN C=CCn1c(CCNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCCC1 ZINC000016361417 568829566 /nfs/dbraw/zinc/82/95/66/568829566.db2.gz PBIADQUSUZLDTL-UHFFFAOYSA-N 0 0 441.601 3.286 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1cccs1 ZINC000016804940 568830273 /nfs/dbraw/zinc/83/02/73/568830273.db2.gz QFRJUDWUWMOSRF-WPNIOXTASA-N 0 0 440.521 3.165 50 30 IGEARN C=CCN(C(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2)c1=O)c1ccccc1 ZINC000020353533 568855887 /nfs/dbraw/zinc/85/58/87/568855887.db2.gz LIUOVOKHFCWBRL-UHFFFAOYSA-N 0 0 440.503 3.383 50 30 IGEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020358158 568855944 /nfs/dbraw/zinc/85/59/44/568855944.db2.gz BDKJXNBJPYOBOV-HSZRJFAPSA-N 0 0 446.503 3.235 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 ZINC000024790731 568860800 /nfs/dbraw/zinc/86/08/00/568860800.db2.gz FPYPBFSNZGYMQG-SFHVURJKSA-N 0 0 425.444 3.202 50 30 IGEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@@H](C)c1ccc(F)c(F)c1 ZINC000024993380 568861151 /nfs/dbraw/zinc/86/11/51/568861151.db2.gz PLTUMTVFHATACS-LFVRLGFBSA-N 0 0 425.435 3.307 50 30 IGEARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1C#N ZINC000016083923 568869911 /nfs/dbraw/zinc/86/99/11/568869911.db2.gz SDTYJXRRNUMILS-UHFFFAOYSA-N 0 0 431.823 3.490 50 30 IGEARN CCCCn1c(N)c(N(CCC)C(=O)c2ccc(C#Cc3ccccc3)cc2)c(=O)[nH]c1=O ZINC000016444812 568902879 /nfs/dbraw/zinc/90/28/79/568902879.db2.gz OSCCEDGLZNEOKE-UHFFFAOYSA-N 0 0 444.535 3.376 50 30 IGEARN COC1(OC)[C@H](/C=C\c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000008445511 568904984 /nfs/dbraw/zinc/90/49/84/568904984.db2.gz UHQVHKNFNDMQKB-GOEKCXRKSA-N 0 0 443.521 3.044 50 30 IGEARN CCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c2c1C ZINC000001789823 568907116 /nfs/dbraw/zinc/90/71/16/568907116.db2.gz ARUSQICVWJZCHH-UHFFFAOYSA-N 0 0 442.522 3.004 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000247716912 568918645 /nfs/dbraw/zinc/91/86/45/568918645.db2.gz NWJZFSKIYHAFQR-KWNHSTDBSA-N 0 0 438.462 3.467 50 30 IGEARN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2ccc(C#N)cc2)OCC3(C)C)c(=O)n(C)c1=O ZINC000064788149 568956590 /nfs/dbraw/zinc/95/65/90/568956590.db2.gz JIZVCFYPKXQOMG-QHCPKHFHSA-N 0 0 440.503 3.432 50 30 IGEARN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2ccc(C#N)cc2)OCC3(C)C)c(=O)n(C)c1=O ZINC000064788148 568956651 /nfs/dbraw/zinc/95/66/51/568956651.db2.gz JIZVCFYPKXQOMG-HSZRJFAPSA-N 0 0 440.503 3.432 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000017028767 569171266 /nfs/dbraw/zinc/17/12/66/569171266.db2.gz RBRCKTDDZIHRQD-RXUIDFICSA-N 0 0 428.579 3.307 50 30 IGEARN C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(Nc2cccc(C)c2)CC1 ZINC000252478140 569186053 /nfs/dbraw/zinc/18/60/53/569186053.db2.gz AEEBZMFXWGKHTO-GOSISDBHSA-N 0 0 429.590 3.146 50 30 IGEARN COc1cc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc(OC)c1OC ZINC000252595578 569193081 /nfs/dbraw/zinc/19/30/81/569193081.db2.gz CCLXCWXFRKDOGJ-UHFFFAOYSA-N 0 0 437.504 3.022 50 30 IGEARN COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1 ZINC000002247988 569214751 /nfs/dbraw/zinc/21/47/51/569214751.db2.gz WGZDWJZGZTXBDK-UVHMKAGCSA-N 0 0 444.495 3.221 50 30 IGEARN COc1cc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC(C)=O ZINC000019790554 569256878 /nfs/dbraw/zinc/25/68/78/569256878.db2.gz WWLODXODGMPGBX-UHFFFAOYSA-N 0 0 431.920 3.434 50 30 IGEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCN3CCOCC3)c(=N)c1[C@@H]2c1ccccc1 ZINC000002407569 569300332 /nfs/dbraw/zinc/30/03/32/569300332.db2.gz YXVYNPZRYKLAAC-OAQYLSRUSA-N 0 0 448.567 3.252 50 30 IGEARN COc1ccc(C(=O)NC2=N[C@H](c3ccc(Br)cc3)CC(=O)N2)cc1OC ZINC000020135768 569335763 /nfs/dbraw/zinc/33/57/63/569335763.db2.gz RNIMIZGKZAQIQG-AWEZNQCLSA-N 0 0 432.274 3.388 50 30 IGEARN CCOC(=O)c1nn(-c2ccc(F)cc2)cc1[C@H]1c2sc(=O)[nH]c2SC[C@@H]1C#N ZINC000096306061 569392157 /nfs/dbraw/zinc/39/21/57/569392157.db2.gz WXYWWVPENJFYDO-HZMBPMFUSA-N 0 0 430.486 3.315 50 30 IGEARN N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000096346469 569397214 /nfs/dbraw/zinc/39/72/14/569397214.db2.gz DVJWSWBUQWYEEG-UHFFFAOYSA-N 0 0 428.901 3.378 50 30 IGEARN Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C#N)cc3)c2=O)cc1C ZINC000057486121 569436380 /nfs/dbraw/zinc/43/63/80/569436380.db2.gz JLSOFFIXNCANBR-UHFFFAOYSA-N 0 0 444.516 3.400 50 30 IGEARN Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)c1 ZINC000057492742 569437507 /nfs/dbraw/zinc/43/75/07/569437507.db2.gz SMEDSDBZUVBISL-UHFFFAOYSA-N 0 0 430.489 3.341 50 30 IGEARN CN(C)/C=C/C(=O)c1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000003116918 569440497 /nfs/dbraw/zinc/44/04/97/569440497.db2.gz JSCYBCJXBXUUDG-VAWYXSNFSA-N 0 0 427.863 3.098 50 30 IGEARN Cc1nn(-c2ccccc2)c2sc(C(=O)NN3CC(=O)C(c4ccccc4)=C3N)cc12 ZINC000003216424 569441888 /nfs/dbraw/zinc/44/18/88/569441888.db2.gz RTOBHOVWFPSPNN-UHFFFAOYSA-N 0 0 429.505 3.252 50 30 IGEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1ccc(C#N)cc1 ZINC000003262323 569443310 /nfs/dbraw/zinc/44/33/10/569443310.db2.gz OBZCTWHZGTVKJI-UHFFFAOYSA-N 0 0 428.510 3.489 50 30 IGEARN COc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)C(C)C)cc1 ZINC000003283884 569444036 /nfs/dbraw/zinc/44/40/36/569444036.db2.gz CVZQXMJMZPNOTN-FQEVSTJZSA-N 0 0 443.887 3.157 50 30 IGEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N)c1ccccc1F ZINC000003318840 569445869 /nfs/dbraw/zinc/44/58/69/569445869.db2.gz VFFJASRMYNCIBY-UHFFFAOYSA-N 0 0 430.896 3.490 50 30 IGEARN C[C@@H](C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000229752645 569461618 /nfs/dbraw/zinc/46/16/18/569461618.db2.gz IHIKQFVUYLRJCD-OWSLCNJRSA-N 0 0 425.533 3.258 50 30 IGEARN CCOC(=O)c1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc(C=O)cc2)cc1 ZINC000008435139 569464360 /nfs/dbraw/zinc/46/43/60/569464360.db2.gz QVFDDYXVWSQTAS-SSDVNMTOSA-N 0 0 431.412 3.192 50 30 IGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)c1C#N ZINC000008734404 569472545 /nfs/dbraw/zinc/47/25/45/569472545.db2.gz RASZEPGSEWVQEH-UHFFFAOYSA-N 0 0 429.459 3.456 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1 ZINC000008835670 569477940 /nfs/dbraw/zinc/47/79/40/569477940.db2.gz YJRDYXNXPWPUGY-OAQYLSRUSA-N 0 0 436.464 3.326 50 30 IGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000040114698 569489108 /nfs/dbraw/zinc/48/91/08/569489108.db2.gz QDHACJUREPEBCI-UHFFFAOYSA-N 0 0 425.492 3.429 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000009070662 569500083 /nfs/dbraw/zinc/50/00/83/569500083.db2.gz YXWSFNSXJULJRD-HOGKFDNTSA-N 0 0 438.524 3.386 50 30 IGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000009227563 569513455 /nfs/dbraw/zinc/51/34/55/569513455.db2.gz DAGXRYAUGIGMRX-UHFFFAOYSA-N 0 0 447.944 3.293 50 30 IGEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)n1C ZINC000009297223 569520524 /nfs/dbraw/zinc/52/05/24/569520524.db2.gz JAPORPRWSJKFMW-UHFFFAOYSA-N 0 0 432.311 3.307 50 30 IGEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)oc2c1 ZINC000009306274 569521320 /nfs/dbraw/zinc/52/13/20/569521320.db2.gz WKIJKQNTPQIZMT-UHFFFAOYSA-N 0 0 433.508 3.343 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000009311886 569521841 /nfs/dbraw/zinc/52/18/41/569521841.db2.gz DEJRQYPWCOMPOK-IVZQSRNASA-N 0 0 436.508 3.301 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@]12C(=O)N(C)c1ccccc12 ZINC000009356760 569525500 /nfs/dbraw/zinc/52/55/00/569525500.db2.gz VANCFGJKGYRJSP-RUZDIDTESA-N 0 0 446.459 3.178 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1 ZINC000009452693 569536528 /nfs/dbraw/zinc/53/65/28/569536528.db2.gz RVFJTAGKELLEKQ-JGNZBCPXSA-N 0 0 442.562 3.277 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000009471247 569538997 /nfs/dbraw/zinc/53/89/97/569538997.db2.gz MCZFEYGYCKFITL-IBGZPJMESA-N 0 0 429.856 3.336 50 30 IGEARN C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1N)C(=O)Nc1cccc(C#N)c1 ZINC000009500661 569541563 /nfs/dbraw/zinc/54/15/63/569541563.db2.gz UZSCVPOPSZNPEX-LBPRGKRZSA-N 0 0 428.905 3.215 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)sc2C1 ZINC000009884466 569572755 /nfs/dbraw/zinc/57/27/55/569572755.db2.gz QLWVRVVFDAHWBX-JBEBIEQOSA-N 0 0 448.548 3.467 50 30 IGEARN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)CC1 ZINC000004082746 132269546 /nfs/dbraw/zinc/26/95/46/132269546.db2.gz HFXCPHGCEJCQFE-KRWDZBQOSA-N 0 0 431.496 3.135 50 30 IGEARN COc1ccccc1NC(=O)CN1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1 ZINC000009435908 132317687 /nfs/dbraw/zinc/31/76/87/132317687.db2.gz OZJMSYIUELHZJE-UHFFFAOYSA-N 0 0 447.583 3.410 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009487888 518424091 /nfs/dbraw/zinc/42/40/91/518424091.db2.gz QJKKXIYJWLFFBQ-DQBSXFRDSA-N 0 0 434.583 3.461 50 30 IGEARN C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1C(C)C ZINC000012867426 518456691 /nfs/dbraw/zinc/45/66/91/518456691.db2.gz NTVNUHYITHCYCQ-UEBMVEOSSA-N 0 0 449.598 3.091 50 30 IGEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c2cc1Cl ZINC000009306821 518611488 /nfs/dbraw/zinc/61/14/88/518611488.db2.gz JJUMCNAYUBREDU-UHFFFAOYSA-N 0 0 446.931 3.381 50 30 IGEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3nnc4ccccn43)c(=O)oc2c1 ZINC000095474956 518617692 /nfs/dbraw/zinc/61/76/92/518617692.db2.gz JFFHCRBYGLRWGW-UHFFFAOYSA-N 0 0 432.480 3.348 50 30 IGEARN C=C(Cl)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 ZINC000012776074 518651661 /nfs/dbraw/zinc/65/16/61/518651661.db2.gz BGCXOTINKVOODD-UHFFFAOYSA-N 0 0 435.958 3.131 50 30 IGEARN C=CCN(C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1)[C@@H]1CCS(=O)(=O)C1 ZINC000012459103 518737291 /nfs/dbraw/zinc/73/72/91/518737291.db2.gz VHYOVKXOHWAXCV-OAHLLOKOSA-N 0 0 438.933 3.339 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CC1)C(=S)NC1CC1 ZINC000036032222 518793674 /nfs/dbraw/zinc/79/36/74/518793674.db2.gz WEWPXFQYANUXCO-UHFFFAOYSA-N 0 0 430.599 3.217 50 30 IGEARN C=CCNC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4cccs4)n32)C[C@@H]1C ZINC000034707703 518905599 /nfs/dbraw/zinc/90/55/99/518905599.db2.gz BTHOPBDHJOQRKY-HNNXBMFYSA-N 0 0 433.541 3.412 50 30 IGEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000021712982 518919428 /nfs/dbraw/zinc/91/94/28/518919428.db2.gz XBGGHWJYIKFWNM-FQEVSTJZSA-N 0 0 441.553 3.011 50 30 IGEARN C=CCNC(=O)c1ccc(NC(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)cc1 ZINC000059358381 518936209 /nfs/dbraw/zinc/93/62/09/518936209.db2.gz DHVQVQBHHYZKJA-UHFFFAOYSA-N 0 0 436.512 3.494 50 30 IGEARN C=CCNC(=O)c1ccc(N2C(=O)N3CCc4c5cc(OC)ccc5[nH]c4[C@@]3(C)C2=O)cc1 ZINC000012865629 518936339 /nfs/dbraw/zinc/93/63/39/518936339.db2.gz PCRZZJGJDBPFJJ-VWLOTQADSA-N 0 0 444.491 3.332 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)CSc2nnnn2-c2cc(C)ccc2OC)c(OC)c1 ZINC000012882535 519139596 /nfs/dbraw/zinc/13/95/96/519139596.db2.gz ZGGOQBYSAUSACP-QGZVFWFLSA-N 0 0 442.541 3.248 50 30 IGEARN C=CCc1ccccc1OC[C@H](O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O ZINC000012862569 519146400 /nfs/dbraw/zinc/14/64/00/519146400.db2.gz ZIPUEFDPQAMGIU-OAQYLSRUSA-N 0 0 430.508 3.367 50 30 IGEARN C=CCn1c(CN(Cc2ccco2)C(=O)NCC)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031880 519180702 /nfs/dbraw/zinc/18/07/02/519180702.db2.gz JFSKRLXWVYDEHK-UHFFFAOYSA-N 0 0 442.541 3.368 50 30 IGEARN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2sc(C)cc2c1=O ZINC000008729004 519202774 /nfs/dbraw/zinc/20/27/74/519202774.db2.gz XQKIJZMSHWWGFB-UHFFFAOYSA-N 0 0 440.594 3.393 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012801140 519257829 /nfs/dbraw/zinc/25/78/29/519257829.db2.gz ZSVYIWRIQMZNNZ-OLZOCXBDSA-N 0 0 440.978 3.139 50 30 IGEARN C=CCn1c(Sc2nc(C)nc3sc4c(c32)CCC4)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000040023359 519259656 /nfs/dbraw/zinc/25/96/56/519259656.db2.gz FHKCLQIMCKSUQM-GFCCVEGCSA-N 0 0 447.611 3.319 50 30 IGEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NCc2ccc(F)cc2)c1C ZINC000064813797 519269494 /nfs/dbraw/zinc/26/94/94/519269494.db2.gz HSOOJHITHVYZHQ-UHFFFAOYSA-N 0 0 445.498 3.359 50 30 IGEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)NCCc2ccccc2OC)c1 ZINC000009663189 519282465 /nfs/dbraw/zinc/28/24/65/519282465.db2.gz RPMBIAAUIOLREW-UHFFFAOYSA-N 0 0 428.492 3.306 50 30 IGEARN CC(C)Cn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009445724 519486935 /nfs/dbraw/zinc/48/69/35/519486935.db2.gz IWCBAGNUOAXUOZ-DHRITJCHSA-N 0 0 446.511 3.104 50 30 IGEARN CC(C)Cn1c(N=NCc2ccc(Cc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005917394 519487120 /nfs/dbraw/zinc/48/71/20/519487120.db2.gz QLZZROBIAVGNRH-AFUMVMLFSA-N 0 0 430.512 3.116 50 30 IGEARN CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2N)cc1 ZINC000022017528 519838312 /nfs/dbraw/zinc/83/83/12/519838312.db2.gz LPVVMPVJYWJNRE-YCRPNKLZSA-N 0 0 430.578 3.229 50 30 IGEARN CCCN1C/C(=C/c2ccc(C(=O)NC)cc2)C(=O)/C(=C\c2ccc(C(=O)NC)cc2)C1 ZINC000096129868 519841846 /nfs/dbraw/zinc/84/18/46/519841846.db2.gz JHKOEIJYTRMGIC-VMTNTFKOSA-N 0 0 431.536 3.168 50 30 IGEARN CCN(CC)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 ZINC000013055966 520491039 /nfs/dbraw/zinc/49/10/39/520491039.db2.gz PTKRVHIMYOMHBG-UHFFFAOYSA-N 0 0 425.510 3.314 50 30 IGEARN CCOc1cc(C#N)cc(Br)c1OC(=O)Cn1cnc2sccc2c1=O ZINC000023660604 520652417 /nfs/dbraw/zinc/65/24/17/520652417.db2.gz BONOZUYKOPOVSD-UHFFFAOYSA-N 0 0 434.271 3.096 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccc(OC)cc3)C2=O)cc1 ZINC000004180987 521037764 /nfs/dbraw/zinc/03/77/64/521037764.db2.gz NSUOKLOXUGKZBR-ANRKENSESA-N 0 0 440.525 3.408 50 30 IGEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCCC[C@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453222 521357587 /nfs/dbraw/zinc/35/75/87/521357587.db2.gz SQDQHAHNHIOMCY-DVKBMCPXSA-N 0 0 433.460 3.098 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100895822 521532559 /nfs/dbraw/zinc/53/25/59/521532559.db2.gz FANYPLFQUVIVOA-OLRQPGBRSA-N 0 0 449.529 3.172 50 30 IGEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3ncnn32)cc1 ZINC000009450271 522166278 /nfs/dbraw/zinc/16/62/78/522166278.db2.gz IOIKTVYVANCMGK-HTAPYJJXSA-N 0 0 430.464 3.489 50 30 IGEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc21 ZINC000002265571 522212932 /nfs/dbraw/zinc/21/29/32/522212932.db2.gz IQHBNQLEFCEWMP-WOLHVBPDSA-N 0 0 444.495 3.364 50 30 IGEARN COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000000657158 522218800 /nfs/dbraw/zinc/21/88/00/522218800.db2.gz NVZYJYZWQRIHJY-FPAXGFGJSA-N 0 0 437.451 3.223 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1 ZINC000001030513 522878980 /nfs/dbraw/zinc/87/89/80/522878980.db2.gz OJTFHUFNAFJJTC-JOCHJYFZSA-N 0 0 446.459 3.217 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC ZINC000101316495 523662453 /nfs/dbraw/zinc/66/24/53/523662453.db2.gz COWAPAUNJGZORY-YHJVDBJQSA-N 0 0 427.497 3.260 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000239275001 523662872 /nfs/dbraw/zinc/66/28/72/523662872.db2.gz BBITWUKVYYEZGN-OYYNGEPBSA-N 0 0 442.468 3.159 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC ZINC000013483016 523665484 /nfs/dbraw/zinc/66/54/84/523665484.db2.gz COWAPAUNJGZORY-MJWYBRSISA-N 0 0 427.497 3.260 50 30 IGEARN COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1OC ZINC000002585028 523773649 /nfs/dbraw/zinc/77/36/49/523773649.db2.gz NDZNFUYTOGYIJC-HZHRSRAPSA-N 0 0 440.477 3.235 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000009311887 523794632 /nfs/dbraw/zinc/79/46/32/523794632.db2.gz DEJRQYPWCOMPOK-OYHNWAKOSA-N 0 0 436.508 3.301 50 30 IGEARN COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 ZINC000253498977 523806355 /nfs/dbraw/zinc/80/63/55/523806355.db2.gz BGBZKQHGZSYVSB-YPKNDNBQSA-N 0 0 426.509 3.362 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)c1 ZINC000085412702 525783106 /nfs/dbraw/zinc/78/31/06/525783106.db2.gz IPQJFEYXQULYNQ-DYESRHJHSA-N 0 0 437.448 3.181 50 30 IGEARN Cc1ccc([C@H]2C3=C(Nc4nc(N5CCOCC5)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000040382615 525987521 /nfs/dbraw/zinc/98/75/21/525987521.db2.gz XQROPGSOBPPPJV-SFHVURJKSA-N 0 0 426.476 3.080 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000012535800 526020978 /nfs/dbraw/zinc/02/09/78/526020978.db2.gz PIDQNTGBLHXUJO-QFIPXVFZSA-N 0 0 438.499 3.435 50 30 IGEARN O=C(CCC(=O)c1ccc(Cl)s1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036386889 526384806 /nfs/dbraw/zinc/38/48/06/526384806.db2.gz HWTAGLMAJKIWEA-UHFFFAOYSA-N 0 0 439.946 3.474 50 30 IGEARN O=C(CCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1)NO ZINC000020665174 526431877 /nfs/dbraw/zinc/43/18/77/526431877.db2.gz AGEQTOCTRUSNGZ-UHFFFAOYSA-N 0 0 445.310 3.065 50 30 IGEARN N#CCCSc1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O ZINC000095953411 526463113 /nfs/dbraw/zinc/46/31/13/526463113.db2.gz TXWBEKASKABADR-HSZRJFAPSA-N 0 0 434.521 3.414 50 30 IGEARN N#CCCn1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c2ccccc21 ZINC000009207578 526466670 /nfs/dbraw/zinc/46/66/70/526466670.db2.gz SCAZFNMWPGXKCT-UHFFFAOYSA-N 0 0 432.480 3.419 50 30 IGEARN N#CCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000022476390 526474700 /nfs/dbraw/zinc/47/47/00/526474700.db2.gz NOACMIVRBPAMES-CQSZACIVSA-N 0 0 425.919 3.096 50 30 IGEARN N#CCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 ZINC000012790137 526476151 /nfs/dbraw/zinc/47/61/51/526476151.db2.gz RFOREBHBFGNDQT-UHFFFAOYSA-N 0 0 449.536 3.362 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccncc1 ZINC000247713778 526502832 /nfs/dbraw/zinc/50/28/32/526502832.db2.gz LYSAZYLDALIYIT-NZCWTCFWSA-N 0 0 438.462 3.467 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1 ZINC000012757849 526680828 /nfs/dbraw/zinc/68/08/28/526680828.db2.gz SYRDTOJIAIGOCJ-UHFFFAOYSA-N 0 0 441.528 3.289 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3cccs3)CC2)cc1 ZINC000009765623 526681424 /nfs/dbraw/zinc/68/14/24/526681424.db2.gz YJAINRJPTYRHGD-LJQANCHMSA-N 0 0 429.567 3.384 50 30 IGEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Br)c1 ZINC000018123247 527020091 /nfs/dbraw/zinc/02/00/91/527020091.db2.gz NZLABGLSVFGMOH-CQSZACIVSA-N 0 0 436.265 3.001 50 30 IGEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCc1ccccn1 ZINC000020575786 527138947 /nfs/dbraw/zinc/13/89/47/527138947.db2.gz BNSRNLLCTNJTKG-PDGQHHTCSA-N 0 0 429.498 3.446 50 30 IGEARN O=C([N-]S(=O)(=O)Oc1ccccc1Br)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000012375666 527159335 /nfs/dbraw/zinc/15/93/35/527159335.db2.gz JCOJNBDHDJSWCY-DZGCQCFKSA-N 0 0 447.351 3.268 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000101306127 527220973 /nfs/dbraw/zinc/22/09/73/527220973.db2.gz OWBYZUAUCLBKAD-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002245068 527426969 /nfs/dbraw/zinc/42/69/69/527426969.db2.gz CSDGWWJACUQVHS-QNWFPCQTSA-N 0 0 432.459 3.097 50 30 IGEARN O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC1CCCC1 ZINC000056949819 527478495 /nfs/dbraw/zinc/47/84/95/527478495.db2.gz KDHMIVNUIAGXIV-UHFFFAOYSA-N 0 0 429.492 3.379 50 30 IGEARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000034914588 527603386 /nfs/dbraw/zinc/60/33/86/527603386.db2.gz VXEFZVXZLQIBQK-VMPITWQZSA-N 0 0 430.438 3.004 50 30 IGEARN C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009441664 555570706 /nfs/dbraw/zinc/57/07/06/555570706.db2.gz DCMQWJCXRURESL-UHFFFAOYSA-N 0 0 443.352 3.495 50 30 IGEARN COc1c(O)ccc([C@H]2NC(=O)N(CCc3ccccc3)C(C)=C2C(C)=O)c1[N+](=O)[O-] ZINC000001130793 555644248 /nfs/dbraw/zinc/64/42/48/555644248.db2.gz LFJSPHZOWJCYCI-LJQANCHMSA-N 0 0 425.441 3.481 50 30 IGEARN C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1OC ZINC000002179324 555753065 /nfs/dbraw/zinc/75/30/65/555753065.db2.gz XZXRZBSOFNGWQE-KRWDZBQOSA-N 0 0 431.872 3.215 50 30 IGEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000002383065 555774358 /nfs/dbraw/zinc/77/43/58/555774358.db2.gz IVTWGJBKSVQXJI-RPPGKUMJSA-N 0 0 427.493 3.435 50 30 IGEARN CCOc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O ZINC000004066558 555957784 /nfs/dbraw/zinc/95/77/84/555957784.db2.gz AYDCNRFCRSHUNN-XQNSMLJCSA-N 0 0 425.537 3.403 50 30 IGEARN Nc1c(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O ZINC000004235270 555977759 /nfs/dbraw/zinc/97/77/59/555977759.db2.gz UMXQQWDYTIYFBP-AUEPDCJTSA-N 0 0 431.364 3.307 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004855440 556016293 /nfs/dbraw/zinc/01/62/93/556016293.db2.gz YTSTWXPUNYOLBE-ZHRRBRCNSA-N 0 0 427.497 3.481 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 ZINC000006458863 556089261 /nfs/dbraw/zinc/08/92/61/556089261.db2.gz IMCCMBTYQLVWEX-FQEVSTJZSA-N 0 0 427.428 3.212 50 30 IGEARN C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)c(Cl)c1C ZINC000002733627 556135050 /nfs/dbraw/zinc/13/50/50/556135050.db2.gz XPOVEXGWPMSMGZ-UHFFFAOYSA-N 0 0 445.976 3.348 50 30 IGEARN C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002886853 556147574 /nfs/dbraw/zinc/14/75/74/556147574.db2.gz VUEPTAIGQKQTJP-UHFFFAOYSA-N 0 0 431.539 3.163 50 30 IGEARN COc1c(/C=C2\S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)cccc1[N+](=O)[O-] ZINC000008403729 556166557 /nfs/dbraw/zinc/16/65/57/556166557.db2.gz JBEVJOJOZYCMOV-SUQUQSPJSA-N 0 0 427.398 3.106 50 30 IGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009244133 556266995 /nfs/dbraw/zinc/26/69/95/556266995.db2.gz RIYZHVVDJSWNCO-FQEVSTJZSA-N 0 0 445.899 3.326 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009373863 556286437 /nfs/dbraw/zinc/28/64/37/556286437.db2.gz LAAYZRVKEUYXBU-IBGZPJMESA-N 0 0 426.425 3.218 50 30 IGEARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(C)c2)c1=O ZINC000013769159 556304393 /nfs/dbraw/zinc/30/43/93/556304393.db2.gz SJVOWSKEOYQHGM-AFUMVMLFSA-N 0 0 426.480 3.440 50 30 IGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C[C@@H](C)O1 ZINC000013785525 556308880 /nfs/dbraw/zinc/30/88/80/556308880.db2.gz CSGMGQHZWLTNJH-QWFCFKBJSA-N 0 0 429.524 3.209 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1 ZINC000013898119 556330223 /nfs/dbraw/zinc/33/02/23/556330223.db2.gz VGQORMLVZOSFTB-PDYUXYPTSA-N 0 0 444.538 3.265 50 30 IGEARN CC[C@H](C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000032808762 556369392 /nfs/dbraw/zinc/36/93/92/556369392.db2.gz AQOAUFRXCHYZRC-OAQYLSRUSA-N 0 0 449.946 3.161 50 30 IGEARN CC1CCN(c2nnc(SCC(=O)N(CCC#N)Cc3ccco3)n2C2CC2)CC1 ZINC000029069506 556466287 /nfs/dbraw/zinc/46/62/87/556466287.db2.gz CLRZOBKWFSLSFJ-UHFFFAOYSA-N 0 0 428.562 3.477 50 30 IGEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(C#N)c1)n2C ZINC000015644006 556540215 /nfs/dbraw/zinc/54/02/15/556540215.db2.gz SWUUODWJPDLQMY-UHFFFAOYSA-N 0 0 439.541 3.047 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)CC1 ZINC000032969366 556588818 /nfs/dbraw/zinc/58/88/18/556588818.db2.gz OBFLVLGTSHLGEU-UHFFFAOYSA-N 0 0 443.956 3.166 50 30 IGEARN CC(CCc1ccc2c(c1)OCO2)=NNC(=N)Sc1cc(O)n(-c2ccccc2)c1O ZINC000016675581 556622324 /nfs/dbraw/zinc/62/23/24/556622324.db2.gz FEBWTLJZAZQSSD-OEBVFIGYSA-N 0 0 438.509 3.104 50 30 IGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCOC)C1=O ZINC000299800366 556695606 /nfs/dbraw/zinc/69/56/06/556695606.db2.gz XBPDYDUNEHEHEC-QZTZHPFYSA-N 0 0 444.959 3.495 50 30 IGEARN N#Cc1ccc(COC(=O)CN2CCN(Cc3ccc(Br)cc3F)CC2)cc1 ZINC000078869771 556735727 /nfs/dbraw/zinc/73/57/27/556735727.db2.gz SGXZCRGLXSYCCR-UHFFFAOYSA-N 0 0 446.320 3.321 50 30 IGEARN CCCCCCCCn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097944166 556815130 /nfs/dbraw/zinc/81/51/30/556815130.db2.gz YRXRWILPFYDPEC-HYARGMPZSA-N 0 0 441.492 3.138 50 30 IGEARN C/C(=N/NS(=O)(=O)c1c(C)cc(C)cc1C)c1cccc(NC(=O)c2ccnn2C)c1 ZINC000019630077 556832139 /nfs/dbraw/zinc/83/21/39/556832139.db2.gz XWVUAHAVYFKMCP-UQQQWYQISA-N 0 0 439.541 3.300 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1 ZINC000020189550 556995921 /nfs/dbraw/zinc/99/59/21/556995921.db2.gz SWBBEDJJLUGOCK-NFPSEPLVSA-N 0 0 448.519 3.092 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000020190806 556996270 /nfs/dbraw/zinc/99/62/70/556996270.db2.gz VUANKLBIGIJPSF-JHUUHBRDSA-N 0 0 432.520 3.387 50 30 IGEARN COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3ccc(F)cc3)[nH]2)c1 ZINC000020228951 557001325 /nfs/dbraw/zinc/00/13/25/557001325.db2.gz OPEAEABPUXBQQZ-UFFVCSGVSA-N 0 0 430.465 3.138 50 30 IGEARN O=C(CCSc1nnc(NN=Cc2ccco2)[nH]1)Nc1cccc(N2CCCC2=O)c1 ZINC000020438042 557016913 /nfs/dbraw/zinc/01/69/13/557016913.db2.gz JPZJMEXQAYXQBV-FYJGNVAPSA-N 0 0 439.501 3.091 50 30 IGEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)cc1)NCCN1CCOCC1 ZINC000046133886 557040396 /nfs/dbraw/zinc/04/03/96/557040396.db2.gz LALDOTDKBBBFNV-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Br)c2)cc1 ZINC000046135136 557041919 /nfs/dbraw/zinc/04/19/19/557041919.db2.gz ISLNMOWNVLXLGK-UHFFFAOYSA-N 0 0 445.361 3.288 50 30 IGEARN CCCn1nc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc32)c2ccccc2c1=O ZINC000014905520 557109513 /nfs/dbraw/zinc/10/95/13/557109513.db2.gz BJLCGTKQIMFGSZ-UHFFFAOYSA-N 0 0 430.420 3.220 50 30 IGEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009328226 557186976 /nfs/dbraw/zinc/18/69/76/557186976.db2.gz HFPZRAKUSLETCS-UHFFFAOYSA-N 0 0 435.484 3.380 50 30 IGEARN CCCCCCCCOc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1OC ZINC000100825336 557189438 /nfs/dbraw/zinc/18/94/38/557189438.db2.gz LBZCWZZOYILZGY-XMHGGMMESA-N 0 0 429.542 3.115 50 30 IGEARN C#CCn1c2ccccc2sc1=NC(=O)CSCC(=O)N1CCCc2ccccc21 ZINC000100825510 557189768 /nfs/dbraw/zinc/18/97/68/557189768.db2.gz IYWRNRWWIUJASB-VHXPQNKSSA-N 0 0 435.574 3.476 50 30 IGEARN C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1C(C)C ZINC000100834870 557191115 /nfs/dbraw/zinc/19/11/15/557191115.db2.gz NTVNUHYITHCYCQ-VUZMPXBXSA-N 0 0 449.598 3.091 50 30 IGEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000096300444 557194604 /nfs/dbraw/zinc/19/46/04/557194604.db2.gz GMVIKDYNSSTZEC-HXUWFJFHSA-N 0 0 437.452 3.162 50 30 IGEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000096300445 557194708 /nfs/dbraw/zinc/19/47/08/557194708.db2.gz GMVIKDYNSSTZEC-FQEVSTJZSA-N 0 0 437.452 3.162 50 30 IGEARN O=C(ON1C(=O)CCC1=O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000100004269 557236907 /nfs/dbraw/zinc/23/69/07/557236907.db2.gz RDBHMYCVGMHUQA-UHFFFAOYSA-N 0 0 448.475 3.255 50 30 IGEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(F)c(Br)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201206 557249744 /nfs/dbraw/zinc/24/97/44/557249744.db2.gz XBGBOYJIUKFYKC-CYBMUJFWSA-N 0 0 440.228 3.130 50 30 IGEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(O)c3)C2)cc(OC)c1OC ZINC000018198281 557250123 /nfs/dbraw/zinc/25/01/23/557250123.db2.gz WMVSESVLZBCEHK-PEBXRYMYSA-N 0 0 448.479 3.425 50 30 IGEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1O ZINC000018198426 557250330 /nfs/dbraw/zinc/25/03/30/557250330.db2.gz LTJCANYACNBBEB-IQMFZBJNSA-N 0 0 448.479 3.425 50 30 IGEARN C#CCn1c2ccc(OC)cc2s/c1=N/C(=O)CCCS(=O)(=O)Cc1ccccc1 ZINC000101133223 557261812 /nfs/dbraw/zinc/26/18/12/557261812.db2.gz AGBOXXVTMHIJBB-GHVJWSGMSA-N 0 0 442.562 3.167 50 30 IGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000101219186 557265977 /nfs/dbraw/zinc/26/59/77/557265977.db2.gz CYAHPZVAQUCMRJ-MLSMKVKPSA-N 0 0 443.550 3.199 50 30 IGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000101219190 557266132 /nfs/dbraw/zinc/26/61/32/557266132.db2.gz CYAHPZVAQUCMRJ-QCLNCQLRSA-N 0 0 443.550 3.199 50 30 IGEARN COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000008397066 557270661 /nfs/dbraw/zinc/27/06/61/557270661.db2.gz PTPPIKDNDLICAT-NFFVOIMASA-N 0 0 427.482 3.072 50 30 IGEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc2c(c1)OCO2 ZINC000101469455 557290258 /nfs/dbraw/zinc/29/02/58/557290258.db2.gz VMBARSRCNXDGAH-NRFANRHFSA-N 0 0 429.436 3.420 50 30 IGEARN C=CCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002820130 557315837 /nfs/dbraw/zinc/31/58/37/557315837.db2.gz UMGLZTLHZJODLO-ATVHPVEESA-N 0 0 430.258 3.430 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000002869135 557316564 /nfs/dbraw/zinc/31/65/64/557316564.db2.gz VLOIIRTWBBHCPO-LBPRGKRZSA-N 0 0 446.533 3.282 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCc2sccc2[C@@H]1c1cccs1 ZINC000014237700 557327813 /nfs/dbraw/zinc/32/78/13/557327813.db2.gz IAHNVNLRWQCGQN-HXUWFJFHSA-N 0 0 443.575 3.134 50 30 IGEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000102492040 557335392 /nfs/dbraw/zinc/33/53/92/557335392.db2.gz MYQRFWUGYYMWCH-IAMBOQNYSA-N 0 0 441.491 3.351 50 30 IGEARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 ZINC000019299326 557338096 /nfs/dbraw/zinc/33/80/96/557338096.db2.gz DVPVROGXHYRFNO-HSZRJFAPSA-N 0 0 441.491 3.118 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102656439 557361727 /nfs/dbraw/zinc/36/17/27/557361727.db2.gz DSIZOJWDUWMTSQ-LPDJZZSPSA-N 0 0 442.562 3.123 50 30 IGEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000100213194 557369154 /nfs/dbraw/zinc/36/91/54/557369154.db2.gz XIOVRPASDWBGJG-IPVOUAOMSA-N 0 0 441.509 3.462 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)cc1 ZINC000100216532 557370397 /nfs/dbraw/zinc/37/03/97/557370397.db2.gz POXDQLKYMPONKU-RWUVGJFLSA-N 0 0 441.509 3.462 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102736308 557373799 /nfs/dbraw/zinc/37/37/99/557373799.db2.gz KSLLOSWGZANQDJ-JBCNATCCSA-N 0 0 432.480 3.062 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000102711957 557373949 /nfs/dbraw/zinc/37/39/49/557373949.db2.gz YIVKTDFKESXFNS-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102804766 557386921 /nfs/dbraw/zinc/38/69/21/557386921.db2.gz SRGZVNHJIKAJBP-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000102797306 557388794 /nfs/dbraw/zinc/38/87/94/557388794.db2.gz NLLBTTSPUGNZOD-UYTDBDHRSA-N 0 0 427.438 3.083 50 30 IGEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NCCO)Nc3ccccc3)C2=O)cc1 ZINC000102845471 557394489 /nfs/dbraw/zinc/39/44/89/557394489.db2.gz WGJIROOKYHXEQT-IBGZPJMESA-N 0 0 427.526 3.110 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102876323 557395550 /nfs/dbraw/zinc/39/55/50/557395550.db2.gz JFOFLQVMKQPGCO-LFVOPCPISA-N 0 0 426.425 3.062 50 30 IGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102874303 557396208 /nfs/dbraw/zinc/39/62/08/557396208.db2.gz MWPLRRLTJAAYCN-MRJHHRETSA-N 0 0 441.480 3.171 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000102883920 557408928 /nfs/dbraw/zinc/40/89/28/557408928.db2.gz WQJZWLKBMKRALW-MOBKVPTQSA-N 0 0 438.499 3.278 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102930306 557413850 /nfs/dbraw/zinc/41/38/50/557413850.db2.gz RJKDVZZQSYQPSO-CEKHLOFYSA-N 0 0 438.436 3.204 50 30 IGEARN C=CCN(C(=O)CSC1=NC(=O)CN1C(C)=O)c1nc(C)c(-c2ccccc2)s1 ZINC000003310815 562934059 /nfs/dbraw/zinc/93/40/59/562934059.db2.gz RIRFWBYBUNDBHY-UHFFFAOYSA-N 0 0 428.539 3.115 50 30 IGEARN CS(=O)(=O)N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1nncn1/N=C/c1ccco1 ZINC000006499205 562946960 /nfs/dbraw/zinc/94/69/60/562946960.db2.gz OTYHPEOCRWDJCG-IYVWXJGLSA-N 0 0 439.522 3.344 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000009292395 562969002 /nfs/dbraw/zinc/96/90/02/562969002.db2.gz YVGYZAOBQLNPJB-QFIPXVFZSA-N 0 0 444.443 3.337 50 30 IGEARN COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CCN(C)C4)OCO3)c(OC)c1OC ZINC000020112603 563023662 /nfs/dbraw/zinc/02/36/62/563023662.db2.gz JQPGHQSRTBHREC-SOFGYWHQSA-N 0 0 441.480 3.334 50 30 IGEARN Cc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)C2)cc1 ZINC000025081352 568635583 /nfs/dbraw/zinc/63/55/83/568635583.db2.gz XHZPNCXAAQQZOG-VWLOTQADSA-N 0 0 444.579 3.453 50 30 IGEARN Cc1ccc(C)c(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1 ZINC000015133413 568663868 /nfs/dbraw/zinc/66/38/68/568663868.db2.gz XIIMQYIJKFIVQX-ZMOGYAJESA-N 0 0 447.499 3.243 50 30 IGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1 ZINC000003636381 568752055 /nfs/dbraw/zinc/75/20/55/568752055.db2.gz KGZYLSKXIBEAID-FQEVSTJZSA-N 0 0 444.509 3.390 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016731562 568792507 /nfs/dbraw/zinc/79/25/07/568792507.db2.gz MYYOQRXQUWHJNS-FQEVSTJZSA-N 0 0 438.436 3.384 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000014944849 568800920 /nfs/dbraw/zinc/80/09/20/568800920.db2.gz DFYBWVUGWKTAML-SXGZJXTBSA-N 0 0 440.477 3.450 50 30 IGEARN COc1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(NC(C)=O)cc2)cc1OC ZINC000015729802 568813685 /nfs/dbraw/zinc/81/36/85/568813685.db2.gz YONPOSQUXZEPRT-UHFFFAOYSA-N 0 0 447.495 3.265 50 30 IGEARN C#CCN(C(=O)CC[C@]1(Cc2ccc(OC)c(OC)c2)CCC(=O)N1)C1CCCCC1 ZINC000011974731 568821080 /nfs/dbraw/zinc/82/10/80/568821080.db2.gz VKGSDGYEZZBODA-VWLOTQADSA-N 0 0 426.557 3.470 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@H]3[C@H]2C1=O ZINC000013732180 568824270 /nfs/dbraw/zinc/82/42/70/568824270.db2.gz ZLOWCUJLNZQMBH-WBADGQHESA-N 0 0 428.488 3.339 50 30 IGEARN C=CCn1c(=O)c2c(nc1S[C@@H](CCO)C(=O)N1CCCCC1)sc1c2CCCC1 ZINC000000792106 568832205 /nfs/dbraw/zinc/83/22/05/568832205.db2.gz KTMYJKGWMSXUFJ-KRWDZBQOSA-N 0 0 447.626 3.378 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1cccs1 ZINC000002106914 568834680 /nfs/dbraw/zinc/83/46/80/568834680.db2.gz JPJRMAFGYNXAAS-HKBKRHGFSA-N 0 0 428.560 3.087 50 30 IGEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(OC)c2)CC1 ZINC000015786586 568836281 /nfs/dbraw/zinc/83/62/81/568836281.db2.gz AWGCPIUTRZWHAE-UHFFFAOYSA-N 0 0 426.517 3.020 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1 ZINC000006143743 568845811 /nfs/dbraw/zinc/84/58/11/568845811.db2.gz DJEUTKPNWQUVMA-OAQYLSRUSA-N 0 0 432.480 3.345 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(OC)cc1 ZINC000006155947 568848047 /nfs/dbraw/zinc/84/80/47/568848047.db2.gz SNOWPRAJENOVDH-IRLDBZIGSA-N 0 0 443.521 3.386 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc32)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000024926092 568860996 /nfs/dbraw/zinc/86/09/96/568860996.db2.gz NDVPVJYOSOSHNG-ZIAGYGMSSA-N 0 0 430.555 3.211 50 30 IGEARN Cc1ccc(C)c(Nc2nc(N=NCc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)c1 ZINC000006244716 568880971 /nfs/dbraw/zinc/88/09/71/568880971.db2.gz SKGFNBKGBMGYCH-OEAKJJBVSA-N 0 0 448.487 3.423 50 30 IGEARN C[C@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C#N)cc3)ccc2S1 ZINC000065077938 569100723 /nfs/dbraw/zinc/10/07/23/569100723.db2.gz RHMUNIRALQTRNZ-ZDUSSCGKSA-N 0 0 429.523 3.184 50 30 IGEARN COc1cccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4C3(C)C)C2=O)c1OC ZINC000002100592 569179744 /nfs/dbraw/zinc/17/97/44/569179744.db2.gz HEYGOPCOYYAHMZ-JMJNUIHMSA-N 0 0 446.507 3.050 50 30 IGEARN COc1cc(C=NO[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)ccc1OC(F)F ZINC000252467578 569184807 /nfs/dbraw/zinc/18/48/07/569184807.db2.gz SWMDOCJZDIKNIG-INIZCTEOSA-N 0 0 433.455 3.384 50 30 IGEARN CCOC(=O)[C@]1(C)C(=NNc2ccc(Br)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000252623576 569202137 /nfs/dbraw/zinc/20/21/37/569202137.db2.gz OUMXCNAAIXNAJB-FQEVSTJZSA-N 0 0 444.285 3.155 50 30 IGEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCn4ccnc4C)ccc3C2=O)cc1 ZINC000253411338 569265707 /nfs/dbraw/zinc/26/57/07/569265707.db2.gz OMWMSUHUQHQTPE-XKZIYDEJSA-N 0 0 433.464 3.012 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(OC)cc3)[C@H]2C1=O ZINC000253529946 569283841 /nfs/dbraw/zinc/28/38/41/569283841.db2.gz ZLOWCUJLNZQMBH-MLCQCVOFSA-N 0 0 428.488 3.339 50 30 IGEARN COc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)cc1 ZINC000018068455 569284780 /nfs/dbraw/zinc/28/47/80/569284780.db2.gz FNTVWXLCIIRCTM-XAYXJRQQSA-N 0 0 441.491 3.235 50 30 IGEARN Fc1cccc(CONC=NC(=S)Nc2ccc(I)cn2)c1 ZINC000008857337 569291585 /nfs/dbraw/zinc/29/15/85/569291585.db2.gz OJQODQKRJYHXHK-UHFFFAOYSA-N 0 0 430.246 3.492 50 30 IGEARN CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000013098915 569310012 /nfs/dbraw/zinc/31/00/12/569310012.db2.gz GZJJRLLNLDKEMU-UHFFFAOYSA-N 0 0 432.568 3.320 50 30 IGEARN C#CCOc1cc(F)ccc1NC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1 ZINC000078875243 569319789 /nfs/dbraw/zinc/31/97/89/569319789.db2.gz SSURXUGESALLEP-SNVBAGLBSA-N 0 0 425.279 3.419 50 30 IGEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020082374 569333845 /nfs/dbraw/zinc/33/38/45/569333845.db2.gz LJBFBFPXPFCDLI-QHCPKHFHSA-N 0 0 434.536 3.468 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccc(F)cc1 ZINC000020310186 569359980 /nfs/dbraw/zinc/35/99/80/569359980.db2.gz DRHFJCBEQIWHLX-OAQYLSRUSA-N 0 0 442.487 3.460 50 30 IGEARN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccncc1 ZINC000020310256 569359990 /nfs/dbraw/zinc/35/99/90/569359990.db2.gz HLXOBJAEZQYIAB-OAQYLSRUSA-N 0 0 439.512 3.106 50 30 IGEARN COc1ccc(S(=O)(=O)CCNC(=O)C2=CCC(=Nc3nc(C)cc(C)n3)C=C2)cc1 ZINC000334159543 569402166 /nfs/dbraw/zinc/40/21/66/569402166.db2.gz WMEHQQKWWBQGBT-UHFFFAOYSA-N 0 0 440.525 3.134 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C ZINC000002660878 569416016 /nfs/dbraw/zinc/41/60/16/569416016.db2.gz SBGRHFQRAZSGQP-UHFFFAOYSA-N 0 0 430.526 3.115 50 30 IGEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000057991959 569444283 /nfs/dbraw/zinc/44/42/83/569444283.db2.gz SPYJRIUXUWNOOG-UHFFFAOYSA-N 0 0 436.888 3.104 50 30 IGEARN N#Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3F)CC2)CC(F)(F)F)cc1 ZINC000058174761 569449586 /nfs/dbraw/zinc/44/95/86/569449586.db2.gz BNAGRQGUMNNBEB-UHFFFAOYSA-N 0 0 434.437 3.410 50 30 IGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000003424107 569450503 /nfs/dbraw/zinc/45/05/03/569450503.db2.gz COTVJFMIDUXLRL-OAHLLOKOSA-N 0 0 430.482 3.293 50 30 IGEARN N#Cc1ccc(-c2ccc(OC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 ZINC000003444086 569451362 /nfs/dbraw/zinc/45/13/62/569451362.db2.gz BAIFLRWLIZKJIT-UHFFFAOYSA-N 0 0 448.500 3.465 50 30 IGEARN N#Cc1ccnc(N2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)c1 ZINC000031078277 569453127 /nfs/dbraw/zinc/45/31/27/569453127.db2.gz VVGZXHRSEWPZRU-UHFFFAOYSA-N 0 0 427.302 3.027 50 30 IGEARN NC(=O)COc1cccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c1 ZINC000217999143 569455683 /nfs/dbraw/zinc/45/56/83/569455683.db2.gz MYIBGVJECPISJV-UKZWNIFTSA-N 0 0 442.427 3.003 50 30 IGEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)/C=C/c1cnn(-c2ccccc2)c1 ZINC000031556141 569456707 /nfs/dbraw/zinc/45/67/07/569456707.db2.gz PMGXOLJRQGIVHU-BUHFOSPRSA-N 0 0 437.507 3.274 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000008919709 569486371 /nfs/dbraw/zinc/48/63/71/569486371.db2.gz UFPCYUWUGNLQJK-YDJIHCHBSA-N 0 0 444.890 3.233 50 30 IGEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000008974666 569492983 /nfs/dbraw/zinc/49/29/83/569492983.db2.gz MGTNOYDBZMEPFS-CQABLMBNSA-N 0 0 436.477 3.233 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1 ZINC000009076483 569500288 /nfs/dbraw/zinc/50/02/88/569500288.db2.gz GJKVLXQMBFSUON-SZIFGRNDSA-N 0 0 448.519 3.092 50 30 IGEARN CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)CC2=O)cc1 ZINC000009125332 569504640 /nfs/dbraw/zinc/50/46/40/569504640.db2.gz SLSLEZFUGQWZLV-MRXNPFEDSA-N 0 0 425.872 3.309 50 30 IGEARN COc1ccc(N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)c([N+](=O)[O-])c1 ZINC000009193200 569510841 /nfs/dbraw/zinc/51/08/41/569510841.db2.gz AIESCINJYVZSFX-UHFFFAOYSA-N 0 0 427.844 3.255 50 30 IGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009222153 569512661 /nfs/dbraw/zinc/51/26/61/569512661.db2.gz TUJIKUUKIHEAGA-GOSISDBHSA-N 0 0 449.532 3.012 50 30 IGEARN COc1cccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000009222651 569512795 /nfs/dbraw/zinc/51/27/95/569512795.db2.gz FLMLEDIYDLIYGF-CQSZACIVSA-N 0 0 426.542 3.262 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1 ZINC000009223970 569513064 /nfs/dbraw/zinc/51/30/64/569513064.db2.gz DGGUELLKOXBLEZ-UHFFFAOYSA-N 0 0 439.468 3.104 50 30 IGEARN COc1cc(/C=N/NC(N)=S)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000009280206 569518554 /nfs/dbraw/zinc/51/85/54/569518554.db2.gz QSAUFZATGHJRKI-SRZZPIQSSA-N 0 0 438.347 3.391 50 30 IGEARN CC(C)n1c2cc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000009358444 569525652 /nfs/dbraw/zinc/52/56/52/569525652.db2.gz VTLOLOHXZGMZTO-NJNXFGOHSA-N 0 0 427.420 3.356 50 30 IGEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1[C@H]1COc2ccccc2O1 ZINC000009365052 569526114 /nfs/dbraw/zinc/52/61/14/569526114.db2.gz QLSMIYKLFLSHQV-HXUWFJFHSA-N 0 0 448.504 3.446 50 30 IGEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000009409854 569531221 /nfs/dbraw/zinc/53/12/21/569531221.db2.gz ZGFWTPNULAMGOG-UHFFFAOYSA-N 0 0 442.497 3.081 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000009579664 569548498 /nfs/dbraw/zinc/54/84/98/569548498.db2.gz PAJRKAGTNUDLCR-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000009580776 569548852 /nfs/dbraw/zinc/54/88/52/569548852.db2.gz CTKMAAWMUCIHRG-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000009660442 569556850 /nfs/dbraw/zinc/55/68/50/569556850.db2.gz ZCINMAGDZWRGJF-LHSJRXKWSA-N 0 0 433.468 3.115 50 30 IGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(c2nc3ccccc3o2)CC1 ZINC000070901152 569562054 /nfs/dbraw/zinc/56/20/54/569562054.db2.gz LRILUMFIZPBJRI-UHFFFAOYSA-N 0 0 437.887 3.324 50 30 IGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(OCC)cc2)n(C)c1=O ZINC000009713341 569562590 /nfs/dbraw/zinc/56/25/90/569562590.db2.gz PCXXAPGLITVYDX-UHFFFAOYSA-N 0 0 441.491 3.390 50 30 IGEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)n1C ZINC000010328477 569581013 /nfs/dbraw/zinc/58/10/13/569581013.db2.gz ZEDJVRUNKGRAOE-UHFFFAOYSA-N 0 0 432.311 3.307 50 30 IGEARN CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)([C@@H]1C[C@H]3C=CO[C@H]3O1)[C@H](C)C[C@@H]2OC(C)=O ZINC000004097884 291352819 /nfs/dbraw/zinc/35/28/19/291352819.db2.gz CNIWQELMLPUFOS-NVSXQWMQSA-N 0 0 434.529 3.358 50 30 biogenic,in-vitro IGEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Cl)cc1 ZINC000013512954 518467513 /nfs/dbraw/zinc/46/75/13/518467513.db2.gz RJHRRGJLNQHIHX-VULFUBBASA-N 0 0 436.903 3.156 50 30 IGEARN C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccccc2)S1 ZINC000013424211 518474743 /nfs/dbraw/zinc/47/47/43/518474743.db2.gz YKTGNORZOCKCFV-CPUXBYDOSA-N 0 0 438.509 3.340 50 30 IGEARN C=C(C)CN(CC)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1 ZINC000014882625 518595069 /nfs/dbraw/zinc/59/50/69/518595069.db2.gz AUDXYKSANFHKML-MOPGFXCFSA-N 0 0 439.556 3.103 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@H](C)O ZINC000036309361 518752695 /nfs/dbraw/zinc/75/26/95/518752695.db2.gz QSJAYEPDGWRSRI-HKUYNNGSSA-N 0 0 430.570 3.130 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)COC ZINC000036120263 518752733 /nfs/dbraw/zinc/75/27/33/518752733.db2.gz TURQLZJXLRABDY-HXUWFJFHSA-N 0 0 428.554 3.222 50 30 IGEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccc(F)cc1 ZINC000036019038 518760852 /nfs/dbraw/zinc/76/08/52/518760852.db2.gz BZPHFUQFPMTZML-UHFFFAOYSA-N 0 0 436.505 3.110 50 30 IGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872138 518836783 /nfs/dbraw/zinc/83/67/83/518836783.db2.gz UPUKPPANFZZURH-LJQANCHMSA-N 0 0 427.432 3.195 50 30 IGEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872141 518837458 /nfs/dbraw/zinc/83/74/58/518837458.db2.gz PHBVYGRILYEEBC-HXUWFJFHSA-N 0 0 439.468 3.064 50 30 IGEARN C=CCOc1ccccc1CN(C(=O)CN1CSCC1=O)c1ccc2c(c1)OCCO2 ZINC000009765780 519068363 /nfs/dbraw/zinc/06/83/63/519068363.db2.gz GIWYWGRNBBBSBT-UHFFFAOYSA-N 0 0 440.521 3.089 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000012849377 519138667 /nfs/dbraw/zinc/13/86/67/519138667.db2.gz YLSZDCOXKCEXMF-YADARESESA-N 0 0 442.487 3.160 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c(OC)c1 ZINC000012747995 519140480 /nfs/dbraw/zinc/14/04/80/519140480.db2.gz LDOBSANNDYSFBP-GXYVPTEVSA-N 0 0 430.545 3.300 50 30 IGEARN C=CCc1ccc(OC[C@H](O)Cn2cnc3ccc(Br)cc3c2=O)c(OC)c1 ZINC000022018811 519141487 /nfs/dbraw/zinc/14/14/87/519141487.db2.gz IYOCVTPBPILGSE-MRXNPFEDSA-N 0 0 445.313 3.336 50 30 IGEARN C=CCn1c(CN(CCOC)C(=O)CC(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031116 519179355 /nfs/dbraw/zinc/17/93/55/519179355.db2.gz WFRBWJWZJGBGKS-UHFFFAOYSA-N 0 0 433.574 3.064 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)nnc1-c1cccs1 ZINC000019797007 519206011 /nfs/dbraw/zinc/20/60/11/519206011.db2.gz VHWKPFAGJKQILH-UHFFFAOYSA-N 0 0 438.538 3.151 50 30 IGEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](C(=O)OC)c3ccccc3)nc21 ZINC000012417407 519263959 /nfs/dbraw/zinc/26/39/59/519263959.db2.gz GVXDSPSHWAQWHS-IBGZPJMESA-N 0 0 447.520 3.288 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3ccc(CC)cc3)CC2)c1=O ZINC000064579397 519271890 /nfs/dbraw/zinc/27/18/90/519271890.db2.gz LUBZRHNGCWWXRZ-UHFFFAOYSA-N 0 0 432.528 3.330 50 30 IGEARN CCCCCCCn1c(N=NC=CCc2ccc([N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2C ZINC000101125939 520072484 /nfs/dbraw/zinc/07/24/84/520072484.db2.gz OAEGEQJCYLXBHC-QYXBQQPHSA-N 0 0 443.464 3.006 50 30 IGEARN CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)CC1 ZINC000035457526 520556733 /nfs/dbraw/zinc/55/67/33/520556733.db2.gz ICINICNCFBTYNC-UHFFFAOYSA-N 0 0 438.503 3.264 50 30 IGEARN CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n1Cc1ccccc1 ZINC000012849001 520915086 /nfs/dbraw/zinc/91/50/86/520915086.db2.gz NUZUOQRCYRTHJW-INIZCTEOSA-N 0 0 449.536 3.423 50 30 IGEARN CCOc1ccc(N(C(=N)Nc2nc(C)cc(C)n2)S(=O)(=O)c2ccccc2)cc1 ZINC000006101738 521019105 /nfs/dbraw/zinc/01/91/05/521019105.db2.gz BLPCMULFNDTTIQ-UHFFFAOYSA-N 0 0 425.514 3.334 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000057486063 521510519 /nfs/dbraw/zinc/51/05/19/521510519.db2.gz GZNYEJVGPRLRJY-FNWSHLARSA-N 0 0 441.509 3.462 50 30 IGEARN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C(O)C3CC3)[C@@H]2c2ccccc2C)c1 ZINC000058306447 521818006 /nfs/dbraw/zinc/81/80/06/521818006.db2.gz ACLUAXJMFMADST-FQEVSTJZSA-N 0 0 449.459 3.447 50 30 IGEARN COc1cc(-c2nc3n(n2)[C@H](c2ccncc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000015962266 521906410 /nfs/dbraw/zinc/90/64/10/521906410.db2.gz COONUZWIKXURSG-HXUWFJFHSA-N 0 0 433.468 3.388 50 30 IGEARN COc1cc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009581032 522797425 /nfs/dbraw/zinc/79/74/25/522797425.db2.gz XZAFSOGSPXWRSD-GLMREEGCSA-N 0 0 446.978 3.005 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3O)C2)cc(OC)c1OC ZINC000013483930 522922713 /nfs/dbraw/zinc/92/27/13/522922713.db2.gz FBAUXENETFGTEJ-XMHCIUCPSA-N 0 0 448.479 3.425 50 30 IGEARN COc1cc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000012349895 522936170 /nfs/dbraw/zinc/93/61/70/522936170.db2.gz GOZLRGJIUCCUTM-FQEVSTJZSA-N 0 0 445.475 3.215 50 30 IGEARN COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(c3ccccc3OC)C2=O)cc1F ZINC000016677576 523360875 /nfs/dbraw/zinc/36/08/75/523360875.db2.gz DAMURQGCZMUIOB-SZMVHAFZSA-N 0 0 444.488 3.157 50 30 IGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1OC ZINC000012418488 523653745 /nfs/dbraw/zinc/65/37/45/523653745.db2.gz UUNAXPRSTXNXSL-UHFFFAOYSA-N 0 0 448.479 3.201 50 30 IGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2nc(Cl)ccc2Cl)cc1 ZINC000040134739 523786696 /nfs/dbraw/zinc/78/66/96/523786696.db2.gz YSTBCUXOCPLIHB-PXLXIMEGSA-N 0 0 427.313 3.454 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC)cc1 ZINC000102659321 523810588 /nfs/dbraw/zinc/81/05/88/523810588.db2.gz DPEDOQFBWGKRFS-QGZVFWFLSA-N 0 0 431.448 3.444 50 30 IGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O ZINC000032666374 524033905 /nfs/dbraw/zinc/03/39/05/524033905.db2.gz ZTUPMSSGSBYUPI-GLISRPLSSA-N 0 0 431.492 3.097 50 30 IGEARN CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CCCN1/C=C\C(=O)C(F)(F)F ZINC000033399740 524067938 /nfs/dbraw/zinc/06/79/38/524067938.db2.gz ILHAFEDGZVFLQF-DMIOIOJGSA-N 0 0 426.435 3.403 50 30 IGEARN COc1ccccc1-c1nc(NC(=O)CN2C=Cc3cc(OC)c(OC)cc3CC2=O)n[nH]1 ZINC000095477687 524275982 /nfs/dbraw/zinc/27/59/82/524275982.db2.gz PRFXJGNAMZTPHA-UHFFFAOYSA-N 0 0 449.467 3.141 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)sc2C1 ZINC000012975650 524432410 /nfs/dbraw/zinc/43/24/10/524432410.db2.gz HUOLNQUAFYNKRG-ZDUSSCGKSA-N 0 0 436.493 3.392 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCCCc3ccccc3)cc2)c(=O)c1C#N ZINC000021354596 524511334 /nfs/dbraw/zinc/51/13/34/524511334.db2.gz AXOAHRXHKDJCKE-UHFFFAOYSA-N 0 0 442.519 3.338 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)ccc2O1 ZINC000013110710 525518823 /nfs/dbraw/zinc/51/88/23/525518823.db2.gz QVBYWDGEQKGMRN-ZHRRBRCNSA-N 0 0 444.491 3.270 50 30 IGEARN COc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OC ZINC000004348910 525773864 /nfs/dbraw/zinc/77/38/64/525773864.db2.gz ZQVHIILDXCFAQY-XQNSMLJCSA-N 0 0 425.537 3.315 50 30 IGEARN C[C@@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000022114343 525887335 /nfs/dbraw/zinc/88/73/35/525887335.db2.gz WYQJSXVPINQYOD-GOSISDBHSA-N 0 0 433.508 3.358 50 30 IGEARN Cc1c2c(cc3c1OCN([C@@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C\c1cccc(F)c1)O2 ZINC000036589965 525932831 /nfs/dbraw/zinc/93/28/31/525932831.db2.gz SUDRWRUIQQBSFD-RZWALYHJSA-N 0 0 429.469 3.089 50 30 IGEARN CSc1cccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000021522247 526137492 /nfs/dbraw/zinc/13/74/92/526137492.db2.gz MLXGLWVIRKDRJL-SJORKVTESA-N 0 0 433.580 3.150 50 30 IGEARN COc1cccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009448241 526138698 /nfs/dbraw/zinc/13/86/98/526138698.db2.gz MONGMCCYJHQDFN-VMDIXPSDSA-N 0 0 444.578 3.320 50 30 IGEARN Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000021117252 526179703 /nfs/dbraw/zinc/17/97/03/526179703.db2.gz PTVSTQYYPUGMGE-BEVDRBHNSA-N 0 0 443.594 3.018 50 30 IGEARN Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000058169157 526275026 /nfs/dbraw/zinc/27/50/26/526275026.db2.gz FYXVLZDUEZRSOX-QFIPXVFZSA-N 0 0 443.979 3.189 50 30 IGEARN O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)N1CCOCC1 ZINC000021722576 526384058 /nfs/dbraw/zinc/38/40/58/526384058.db2.gz MQNZIAICDXTTQN-RUZDIDTESA-N 0 0 449.507 3.426 50 30 IGEARN N#CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)c1ccccc1F ZINC000021181509 526448757 /nfs/dbraw/zinc/44/87/57/526448757.db2.gz YBSRCFDIEAPYNP-QGZVFWFLSA-N 0 0 446.866 3.069 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000013554429 526457806 /nfs/dbraw/zinc/45/78/06/526457806.db2.gz RBRCKTDDZIHRQD-VMDIXPSDSA-N 0 0 428.579 3.307 50 30 IGEARN N#CCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 ZINC000012775268 526462214 /nfs/dbraw/zinc/46/22/14/526462214.db2.gz XOACDKNLRDLXDW-UHFFFAOYSA-N 0 0 427.482 3.172 50 30 IGEARN N#CCSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCCc3ccccc3)C(=O)N21 ZINC000002967398 526476167 /nfs/dbraw/zinc/47/61/67/526476167.db2.gz RZEYFHQDQLQVPS-LJQANCHMSA-N 0 0 431.521 3.041 50 30 IGEARN N#Cc1c2c(sc1NC(=O)CNc1cccc(S(=O)(=O)N3CCCCC3)c1)CCC2 ZINC000012792031 526532246 /nfs/dbraw/zinc/53/22/46/526532246.db2.gz LSOIYKWNJBZTJC-UHFFFAOYSA-N 0 0 444.582 3.334 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000021763171 526651888 /nfs/dbraw/zinc/65/18/88/526651888.db2.gz AKKKBBDVTSXFNZ-UHFFFAOYSA-N 0 0 432.402 3.370 50 30 IGEARN N#Cc1ccc(OC[C@@H](O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000023805164 526675896 /nfs/dbraw/zinc/67/58/96/526675896.db2.gz ITCUNKYUOLFRFB-INIZCTEOSA-N 0 0 440.853 3.187 50 30 IGEARN N=C(NN=Cc1cccs1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000018141313 526825439 /nfs/dbraw/zinc/82/54/39/526825439.db2.gz QAAFWTVWOCRMTO-PFHXIJNMSA-N 0 0 437.344 3.434 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000008974243 526980884 /nfs/dbraw/zinc/98/08/84/526980884.db2.gz KGDUJKOFTSFIDP-XZHYIPMRSA-N 0 0 436.942 3.020 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc(C(F)(F)F)c1 ZINC000009972519 527024154 /nfs/dbraw/zinc/02/41/54/527024154.db2.gz FUDODXRBRUAXIJ-OAHLLOKOSA-N 0 0 433.430 3.303 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000009488339 527228518 /nfs/dbraw/zinc/22/85/18/527228518.db2.gz CTKMAAWMUCIHRG-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1 ZINC000000657154 555525421 /nfs/dbraw/zinc/52/54/21/555525421.db2.gz NVZYJYZWQRIHJY-YKUCYRFJSA-N 0 0 437.451 3.223 50 30 IGEARN Cn1c(=O)cc(Sc2nc(Cl)ccc2/N=C/c2ccc(Cl)cc2O)n(C)c1=O ZINC000002239887 555761250 /nfs/dbraw/zinc/76/12/50/555761250.db2.gz FDPAQKXBAPAERP-ZVBGSRNCSA-N 0 0 437.308 3.393 50 30 IGEARN CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc21 ZINC000002396054 555775506 /nfs/dbraw/zinc/77/55/06/555775506.db2.gz IYIYKOVXJUTGOQ-MZJWZYIUSA-N 0 0 446.511 3.299 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000002905112 555861358 /nfs/dbraw/zinc/86/13/58/555861358.db2.gz HGJPJKRFCWCIET-OAQYLSRUSA-N 0 0 429.513 3.497 50 30 IGEARN CCc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4CCCOC)c2ccccc2C3=O)cc1 ZINC000003646401 555943603 /nfs/dbraw/zinc/94/36/03/555943603.db2.gz UHYXGQJBKVPGAM-IBGZPJMESA-N 0 0 443.503 3.301 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000008438781 556174952 /nfs/dbraw/zinc/17/49/52/556174952.db2.gz JUXIXZFVMXWAEE-HXUWFJFHSA-N 0 0 426.900 3.251 50 30 IGEARN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000013801661 556310551 /nfs/dbraw/zinc/31/05/51/556310551.db2.gz HBAFDUZZJBFMKM-QKLQHJQFSA-N 0 0 445.523 3.176 50 30 IGEARN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(N)=O ZINC000013913960 556331932 /nfs/dbraw/zinc/33/19/32/556331932.db2.gz OKFKSDYFROQONT-AWQFTUOYSA-N 0 0 437.250 3.066 50 30 IGEARN N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)CC1 ZINC000013533732 556512952 /nfs/dbraw/zinc/51/29/52/556512952.db2.gz FIVKPFSXZMLORC-RGEXLXHISA-N 0 0 437.481 3.356 50 30 IGEARN O=C(CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000015887240 556561553 /nfs/dbraw/zinc/56/15/53/556561553.db2.gz QKOHOCIKFXDCNK-UHFFFAOYSA-N 0 0 428.539 3.338 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000016779288 556641061 /nfs/dbraw/zinc/64/10/61/556641061.db2.gz ILMIANQAYKFVTJ-NRFANRHFSA-N 0 0 429.432 3.026 50 30 IGEARN CCCOc1ccc(N2/C(=N/C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC ZINC000011907293 556671862 /nfs/dbraw/zinc/67/18/62/556671862.db2.gz QVHQAISYCVUBTD-DJCGZYENSA-N 0 0 440.587 3.276 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000011913816 556672477 /nfs/dbraw/zinc/67/24/77/556672477.db2.gz SEGVUSWFTVIMEN-KDOFPFPSSA-N 0 0 449.887 3.245 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000011913818 556672548 /nfs/dbraw/zinc/67/25/48/556672548.db2.gz SEGVUSWFTVIMEN-KSSFIOAISA-N 0 0 449.887 3.245 50 30 IGEARN C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000241719879 556682412 /nfs/dbraw/zinc/68/24/12/556682412.db2.gz QQMFUCCSSYDMPY-DLBZAZTESA-N 0 0 441.557 3.282 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000018125446 556684404 /nfs/dbraw/zinc/68/44/04/556684404.db2.gz FBKGVTOGKHEETE-LINNUKDLSA-N 0 0 441.509 3.462 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1 ZINC000019629674 556832133 /nfs/dbraw/zinc/83/21/33/556832133.db2.gz QAHWZNRFYLUNTD-XFPJRNFQSA-N 0 0 439.508 3.491 50 30 IGEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OCC ZINC000033088097 556855886 /nfs/dbraw/zinc/85/58/86/556855886.db2.gz DKCMURYCYNCHAY-MRXNPFEDSA-N 0 0 445.483 3.056 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000019883466 556937628 /nfs/dbraw/zinc/93/76/28/556937628.db2.gz HLADABTVGRKILI-FQEVSTJZSA-N 0 0 441.915 3.036 50 30 IGEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000020025512 556967404 /nfs/dbraw/zinc/96/74/04/556967404.db2.gz BSPDAPBHVDEQSV-FQEVSTJZSA-N 0 0 426.900 3.251 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC ZINC000020029077 556968162 /nfs/dbraw/zinc/96/81/62/556968162.db2.gz COWAPAUNJGZORY-GMVOTWDCSA-N 0 0 427.497 3.260 50 30 IGEARN N#Cc1ccc(COC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1 ZINC000023062928 556992209 /nfs/dbraw/zinc/99/22/09/556992209.db2.gz AHRNMVQXTKEBDO-UHFFFAOYSA-N 0 0 435.299 3.118 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000020172028 556994910 /nfs/dbraw/zinc/99/49/10/556994910.db2.gz DYIHZWVQRQSWPO-DGSRBQDKSA-N 0 0 438.549 3.448 50 30 IGEARN COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(-n3ncc(C#N)c3N)n2)cc1 ZINC000013957729 557006216 /nfs/dbraw/zinc/00/62/16/557006216.db2.gz MHXZZZOOLKSWFT-UHFFFAOYSA-N 0 0 429.444 3.016 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020309161 557007119 /nfs/dbraw/zinc/00/71/19/557007119.db2.gz VZFMRKIFWXVXPG-LJQANCHMSA-N 0 0 430.888 3.194 50 30 IGEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000046021803 557021259 /nfs/dbraw/zinc/02/12/59/557021259.db2.gz ZNHNEMUSDQUGST-NRFANRHFSA-N 0 0 426.492 3.293 50 30 IGEARN CCOc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)cc1 ZINC000046133501 557040218 /nfs/dbraw/zinc/04/02/18/557040218.db2.gz KJVXRRCQDRLZTJ-UHFFFAOYSA-N 0 0 430.936 3.269 50 30 IGEARN COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O ZINC000048987997 557082831 /nfs/dbraw/zinc/08/28/31/557082831.db2.gz UXTWNRJWJSKGPF-UHFFFAOYSA-N 0 0 427.464 3.022 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009235984 557140263 /nfs/dbraw/zinc/14/02/63/557140263.db2.gz FYHOBGIQZUXQCQ-QUCCMNQESA-N 0 0 438.436 3.361 50 30 IGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cn(C)c2ccccc12 ZINC000009095933 557181825 /nfs/dbraw/zinc/18/18/25/557181825.db2.gz NLJPLBQUDAPQHA-UHFFFAOYSA-N 0 0 435.509 3.454 50 30 IGEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(N(CC)CC)cc1 ZINC000100875484 557197342 /nfs/dbraw/zinc/19/73/42/557197342.db2.gz UBDHCZPEQAPCAS-FCQUAONHSA-N 0 0 441.578 3.327 50 30 IGEARN C=CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100893811 557198996 /nfs/dbraw/zinc/19/89/96/557198996.db2.gz FZUYGYOEQCTODE-DQRAZIAOSA-N 0 0 429.567 3.497 50 30 IGEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(S(=O)(=O)c2ccc(C)c(C)c2)c1=N ZINC000100942142 557203182 /nfs/dbraw/zinc/20/31/82/557203182.db2.gz VIMHKOKDLVDTKF-UHFFFAOYSA-N 0 0 434.521 3.073 50 30 IGEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974474 557209165 /nfs/dbraw/zinc/20/91/65/557209165.db2.gz BSHBPSGQOSMUEN-PXJVAEEZSA-N 0 0 438.552 3.446 50 30 IGEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(OC(F)(F)F)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201235 557249605 /nfs/dbraw/zinc/24/96/05/557249605.db2.gz RDBBJGJACNJIKZ-ZDUSSCGKSA-N 0 0 427.338 3.127 50 30 IGEARN C=CCc1ccccc1OCCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000000813036 557254011 /nfs/dbraw/zinc/25/40/11/557254011.db2.gz XZEGEZKGFLUTPD-UHFFFAOYSA-N 0 0 431.517 3.363 50 30 IGEARN CCOc1ccc(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1 ZINC000100919029 557278648 /nfs/dbraw/zinc/27/86/48/557278648.db2.gz LUJFFLJVSMRJEU-ULJHMMPZSA-N 0 0 440.506 3.254 50 30 IGEARN CC(=O)Nc1ccc(NC(=O)CCc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1 ZINC000101468285 557285132 /nfs/dbraw/zinc/28/51/32/557285132.db2.gz BXWGGTWFYNYMIQ-UHFFFAOYSA-N 0 0 427.464 3.491 50 30 IGEARN CCOC(=O)c1ccc(/N=C2/SC(CC(N)=O)C(=O)N2CCCc2ccccc2)cc1 ZINC000102407284 557301730 /nfs/dbraw/zinc/30/17/30/557301730.db2.gz YRHKZBHYDKCVEJ-UOVSXWEZSA-N 0 0 439.537 3.303 50 30 IGEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1 ZINC000084544609 557309914 /nfs/dbraw/zinc/30/99/14/557309914.db2.gz NSRMXTGVRDNUCZ-UHFFFAOYSA-N 0 0 425.496 3.138 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000002851521 557323119 /nfs/dbraw/zinc/32/31/19/557323119.db2.gz HOQDLNBUFKISCX-AWEZNQCLSA-N 0 0 442.570 3.451 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC ZINC000102508541 557348941 /nfs/dbraw/zinc/34/89/41/557348941.db2.gz GYMGOEOFPCTVPE-YDJIHCHBSA-N 0 0 441.480 3.089 50 30 IGEARN CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102518963 557350971 /nfs/dbraw/zinc/35/09/71/557350971.db2.gz PSRAYGWNWYPRBO-MRJHHRETSA-N 0 0 440.565 3.455 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1 ZINC000102583809 557355454 /nfs/dbraw/zinc/35/54/54/557355454.db2.gz WJLYSBACXGRQLS-OCCJZESGSA-N 0 0 448.519 3.092 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)ccc2O1 ZINC000102606012 557358135 /nfs/dbraw/zinc/35/81/35/557358135.db2.gz MEZILQQFCOEEBK-NZXCCLHUSA-N 0 0 444.491 3.114 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000102698538 557365072 /nfs/dbraw/zinc/36/50/72/557365072.db2.gz VRQVENFYQRODFU-WHFQQUSYSA-N 0 0 446.569 3.446 50 30 IGEARN N#Cc1ccc(OCCOC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000023575067 557366524 /nfs/dbraw/zinc/36/65/24/557366524.db2.gz QETMFDBFPPTLOS-KRWDZBQOSA-N 0 0 448.928 3.235 50 30 IGEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000102706780 557366752 /nfs/dbraw/zinc/36/67/52/557366752.db2.gz DDVVKUUTRNNUGI-QTHPFAOPSA-N 0 0 428.510 3.041 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)ccc2O1 ZINC000102771509 557381996 /nfs/dbraw/zinc/38/19/96/557381996.db2.gz NHKCOMLHHONYQB-MVQGBCMBSA-N 0 0 433.464 3.312 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC)c1 ZINC000102803038 557385511 /nfs/dbraw/zinc/38/55/11/557385511.db2.gz QWASJLLCNRRWOT-QGZVFWFLSA-N 0 0 431.448 3.444 50 30 IGEARN COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000100279795 557397088 /nfs/dbraw/zinc/39/70/88/557397088.db2.gz PTPPIKDNDLICAT-BFQBXFRASA-N 0 0 427.482 3.072 50 30 IGEARN COC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000101178475 557455715 /nfs/dbraw/zinc/45/57/15/557455715.db2.gz HCCGQACQAGRXQA-MHWRWJLKSA-N 0 0 428.422 3.463 50 30 IGEARN CCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4cccc(C#N)c4)n3n2)cc1 ZINC000045939078 557548213 /nfs/dbraw/zinc/54/82/13/557548213.db2.gz RQSHJGBWZJUINC-UHFFFAOYSA-N 0 0 430.493 3.249 50 30 IGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(OC)cc2OC)C1=O ZINC000001076342 562920333 /nfs/dbraw/zinc/92/03/33/562920333.db2.gz WDAXDFFXOSKWNK-OAQYLSRUSA-N 0 0 446.297 3.460 50 30 IGEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)NC[C@@H]1CCCO1 ZINC000001134274 562920685 /nfs/dbraw/zinc/92/06/85/562920685.db2.gz OHUNXJQPAFTTBW-ZDUSSCGKSA-N 0 0 431.539 3.291 50 30 IGEARN N#Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000003260665 562933469 /nfs/dbraw/zinc/93/34/69/562933469.db2.gz DYKSDBJGFBLEAW-JOCHJYFZSA-N 0 0 435.480 3.452 50 30 IGEARN C=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1C ZINC000008694130 562963718 /nfs/dbraw/zinc/96/37/18/562963718.db2.gz QKGSMWXGEAPHLC-UHFFFAOYSA-N 0 0 447.513 3.245 50 30 IGEARN COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009447406 562971335 /nfs/dbraw/zinc/97/13/35/562971335.db2.gz HFHKJXTVHMBVMB-RXUIDFICSA-N 0 0 444.578 3.320 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000019153193 563022455 /nfs/dbraw/zinc/02/24/55/563022455.db2.gz BXZPWPOCKFPHRO-DYESRHJHSA-N 0 0 439.464 3.167 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)cc1 ZINC000000944381 568641315 /nfs/dbraw/zinc/64/13/15/568641315.db2.gz VQFOAXMKNKZUEL-HXUWFJFHSA-N 0 0 428.452 3.254 50 30 IGEARN C/N=C1/S/C(=C\c2cc(OC)c(O)c(Br)c2Br)C(=O)N1C ZINC000000980677 568648802 /nfs/dbraw/zinc/64/88/02/568648802.db2.gz WOJYCUUESAWVSN-LWMKNSOKSA-N 0 0 436.125 3.458 50 30 IGEARN COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C#N)cnn4C)cc3n2)c1 ZINC000001062765 568655458 /nfs/dbraw/zinc/65/54/58/568655458.db2.gz UWNINUDWQKBDDC-UHFFFAOYSA-N 0 0 441.373 3.281 50 30 IGEARN CC(C)(C)C(=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 ZINC000256948986 568664934 /nfs/dbraw/zinc/66/49/34/568664934.db2.gz PHEOVVDXTQVHAZ-TUMLVXPPSA-N 0 0 444.568 3.155 50 30 IGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 ZINC000003636383 568752040 /nfs/dbraw/zinc/75/20/40/568752040.db2.gz KGZYLSKXIBEAID-HXUWFJFHSA-N 0 0 444.509 3.390 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)cc2)cc(OC)c1OC ZINC000046132157 568788756 /nfs/dbraw/zinc/78/87/56/568788756.db2.gz LWAZYISYZFJEGU-QGZVFWFLSA-N 0 0 431.464 3.228 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 ZINC000014943802 568800674 /nfs/dbraw/zinc/80/06/74/568800674.db2.gz VDAQUSVMOXSOLC-QZMQVMSPSA-N 0 0 435.476 3.194 50 30 IGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 ZINC000011788885 568820672 /nfs/dbraw/zinc/82/06/72/568820672.db2.gz ZNWLZIGRSIMHCF-SBUREZEXSA-N 0 0 432.536 3.194 50 30 IGEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(I)cc2)C1=O ZINC000013943728 568824560 /nfs/dbraw/zinc/82/45/60/568824560.db2.gz QRJQEKGBQPVRHA-LJQANCHMSA-N 0 0 433.245 3.284 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1 ZINC000002137154 568834632 /nfs/dbraw/zinc/83/46/32/568834632.db2.gz MSPGZSFREASFST-UHFFFAOYSA-N 0 0 445.566 3.185 50 30 IGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1 ZINC000006134369 568845064 /nfs/dbraw/zinc/84/50/64/568845064.db2.gz KMUQNAFRLBLMID-OAQYLSRUSA-N 0 0 432.480 3.345 50 30 IGEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OC)cc1 ZINC000006155972 568848050 /nfs/dbraw/zinc/84/80/50/568848050.db2.gz VPEGEPUSSKTPJV-RBBKRZOGSA-N 0 0 443.521 3.386 50 30 IGEARN CC(C)Cn1c2nc(C(C)C)cc(C(=O)N[C@@H](C)c3ccc(C#N)cc3)c2c(=O)[nH]c1=O ZINC000026133079 568858672 /nfs/dbraw/zinc/85/86/72/568858672.db2.gz YWANTBTZBUBLME-HNNXBMFYSA-N 0 0 433.512 3.227 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccn1 ZINC000217601817 568883078 /nfs/dbraw/zinc/88/30/78/568883078.db2.gz CJQWKVCDYDFSDQ-UPRAQXHNSA-N 0 0 438.505 3.077 50 30 IGEARN Cc1nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccc(Cl)cc3)nn2c(=O)c1C ZINC000064814016 568963758 /nfs/dbraw/zinc/96/37/58/568963758.db2.gz NKWBCBVQSODJBS-UHFFFAOYSA-N 0 0 432.871 3.407 50 30 IGEARN CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681821 568992605 /nfs/dbraw/zinc/99/26/05/568992605.db2.gz DPTKSBOBUMIYPM-GRWTVWFQSA-N 0 0 433.512 3.249 50 30 IGEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3N3CCCN23)cc1 ZINC000138569662 569076609 /nfs/dbraw/zinc/07/66/09/569076609.db2.gz UQQUYRAXIADSOM-IPMKNSEASA-N 0 0 427.291 3.401 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(SC)cc1 ZINC000006905660 569105805 /nfs/dbraw/zinc/10/58/05/569105805.db2.gz BRXWDZHOUOSVCD-KRWDZBQOSA-N 0 0 447.516 3.070 50 30 IGEARN N#Cc1ccc(Oc2ccc(NC(=O)N[C@H]3CCO[C@@]4(CCS(=O)(=O)C4)C3)cc2)cc1 ZINC000170591932 569141044 /nfs/dbraw/zinc/14/10/44/569141044.db2.gz HSABUPAXBQSLFY-AVRDEDQJSA-N 0 0 441.509 3.208 50 30 IGEARN Cc1ccc(C[C@H](CO)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000170605335 569143718 /nfs/dbraw/zinc/14/37/18/569143718.db2.gz JCTGILZIJITONM-LJQANCHMSA-N 0 0 434.496 3.051 50 30 IGEARN CC(C)(C)OC(=O)N1CCC[C@@H](N(Cc2ccccn2)S(=O)(=O)CCCC#N)CC1 ZINC000170611310 569145110 /nfs/dbraw/zinc/14/51/10/569145110.db2.gz OLWLDDBVTJSLHT-LJQANCHMSA-N 0 0 436.578 3.307 50 30 IGEARN COc1ccccc1NC(=O)COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000071283532 569150714 /nfs/dbraw/zinc/15/07/14/569150714.db2.gz VVJDHWMDYVWWDD-UHFFFAOYSA-N 0 0 436.512 3.431 50 30 IGEARN O=C1CN(/N=C/c2ccc(Br)cc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002092004 569178991 /nfs/dbraw/zinc/17/89/91/569178991.db2.gz XWMPPGDKNKMFAU-LCLGRWFKSA-N 0 0 437.297 3.060 50 30 IGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1c(F)cccc1F ZINC000252677582 569210560 /nfs/dbraw/zinc/21/05/60/569210560.db2.gz ZEZYGOLRCAGXKY-UHFFFAOYSA-N 0 0 433.418 3.259 50 30 IGEARN COc1ccc2[nH]c3c(ncn(/N=C/c4cccc(I)c4)c3=O)c2c1 ZINC000002274621 569217778 /nfs/dbraw/zinc/21/77/78/569217778.db2.gz INEYIZIODMAVRM-ZVBGSRNCSA-N 0 0 444.232 3.373 50 30 IGEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002388798 569295880 /nfs/dbraw/zinc/29/58/80/569295880.db2.gz DGKBSGNZKHUJRC-AFUMVMLFSA-N 0 0 428.477 3.277 50 30 IGEARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(F)cc2)c1=O ZINC000002422507 569302177 /nfs/dbraw/zinc/30/21/77/569302177.db2.gz JKCZLQVEDSZRNF-DHRITJCHSA-N 0 0 430.443 3.271 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859589 569303111 /nfs/dbraw/zinc/30/31/11/569303111.db2.gz BZGJRUJITMLHKG-WXVFVKJXSA-N 0 0 431.539 3.032 50 30 IGEARN CC(C)(C)[C@H](O)C[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1 ZINC000328591701 569317067 /nfs/dbraw/zinc/31/70/67/569317067.db2.gz SZXMUXPYIHOMQQ-IXDOHACOSA-N 0 0 441.366 3.168 50 30 IGEARN N#CCCNS(=O)(=O)c1ccc(C(=O)NCCc2nc(C3CCCCC3)cs2)cc1 ZINC000078803197 569319028 /nfs/dbraw/zinc/31/90/28/569319028.db2.gz KYIYKYPTISBIHF-UHFFFAOYSA-N 0 0 446.598 3.355 50 30 IGEARN C=CCNS(=O)(=O)Cc1ccc(NC(=O)C(=O)N[C@@H](CC)c2ccc(Cl)cc2)cc1 ZINC000078824567 569319442 /nfs/dbraw/zinc/31/94/42/569319442.db2.gz CDSZRZFWFAPGLT-IBGZPJMESA-N 0 0 449.960 3.151 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309605 569359770 /nfs/dbraw/zinc/35/97/70/569359770.db2.gz FAUXACYGAAKWGC-IBGZPJMESA-N 0 0 430.888 3.194 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccs1 ZINC000020310191 569360042 /nfs/dbraw/zinc/36/00/42/569360042.db2.gz LQNZGFSFKSGTPK-LJQANCHMSA-N 0 0 430.526 3.382 50 30 IGEARN CCCc1nc(N2CCN(CC(=O)Nc3ccccc3OC)CC2)c(C#N)c2c1CCC2 ZINC000095346273 569361457 /nfs/dbraw/zinc/36/14/57/569361457.db2.gz BAHMHGPRMZFKJR-UHFFFAOYSA-N 0 0 433.556 3.164 50 30 IGEARN CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O ZINC000095405519 569364430 /nfs/dbraw/zinc/36/44/30/569364430.db2.gz CSRSMTDELGWOEQ-OPAMFIHVSA-N 0 0 430.480 3.203 50 30 IGEARN CCN(CC)C(=O)c1sc(NC(=O)c2nn(C)c(C)c2Br)c(C#N)c1C ZINC000002781986 569421028 /nfs/dbraw/zinc/42/10/28/569421028.db2.gz WLPYBTIYUOQYJO-UHFFFAOYSA-N 0 0 438.351 3.467 50 30 IGEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000254819748 569441946 /nfs/dbraw/zinc/44/19/46/569441946.db2.gz VHINZCWJFAVZKO-UHFFFAOYSA-N 0 0 426.839 3.122 50 30 IGEARN Cc1ccc(O[C@H](C)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c(Br)c1 ZINC000058268437 569451938 /nfs/dbraw/zinc/45/19/38/569451938.db2.gz LKICCWSZAQXVHV-OAHLLOKOSA-N 0 0 429.318 3.140 50 30 IGEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1nn(C)c(=O)c2ccccc21 ZINC000003563855 569454078 /nfs/dbraw/zinc/45/40/78/569454078.db2.gz FAAOSTYEUOTJOS-UHFFFAOYSA-N 0 0 428.242 3.186 50 30 IGEARN CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)C1 ZINC000008318917 569462627 /nfs/dbraw/zinc/46/26/27/569462627.db2.gz GIQMBZLBGSPKFI-QGZVFWFLSA-N 0 0 426.492 3.319 50 30 IGEARN CN(C(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C1(C#N)CCCCC1 ZINC000008825373 569477373 /nfs/dbraw/zinc/47/73/73/569477373.db2.gz DIUDCVUNJQVVQG-UHFFFAOYSA-N 0 0 433.508 3.311 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1 ZINC000008835673 569477982 /nfs/dbraw/zinc/47/79/82/569477982.db2.gz YJRDYXNXPWPUGY-NRFANRHFSA-N 0 0 436.464 3.326 50 30 IGEARN N#Cc1ccc(OS(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)c(Cl)c1 ZINC000040086219 569486678 /nfs/dbraw/zinc/48/66/78/569486678.db2.gz UUOSPDMRRCNOFZ-UHFFFAOYSA-N 0 0 443.662 3.073 50 30 IGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000040114741 569489149 /nfs/dbraw/zinc/48/91/49/569489149.db2.gz KHELEBJSJSPPGM-UHFFFAOYSA-N 0 0 426.408 3.198 50 30 IGEARN COc1ccccc1-c1csc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)n1 ZINC000040134088 569490492 /nfs/dbraw/zinc/49/04/92/569490492.db2.gz KSUNHXSMSPGIJN-UHFFFAOYSA-N 0 0 427.507 3.244 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008987963 569494894 /nfs/dbraw/zinc/49/48/94/569494894.db2.gz UPRYRKUHEYLXGP-IBGZPJMESA-N 0 0 445.468 3.229 50 30 IGEARN CCOC(=O)c1sc(N=NC2N=C(C)C(C(=O)OCC)=C2C)c(C(=O)OCC)c1C ZINC000245263899 569501747 /nfs/dbraw/zinc/50/17/47/569501747.db2.gz BLBWDPMPQURGLR-UHFFFAOYSA-N 0 0 435.502 3.489 50 30 IGEARN C=CCNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 ZINC000009126968 569505082 /nfs/dbraw/zinc/50/50/82/569505082.db2.gz XXKZUIHGZRDSJZ-UHFFFAOYSA-N 0 0 425.489 3.101 50 30 IGEARN COc1cc2c(cc1OC)/C(=C/C(=O)[C@@H](CC(C)C)N1C(=O)c3ccccc3C1=O)NCC2 ZINC000009129202 569505627 /nfs/dbraw/zinc/50/56/27/569505627.db2.gz BHMZAONNAHJCSP-OKPNHQCWSA-N 0 0 448.519 3.470 50 30 IGEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2OCC(C)(C)C1=O ZINC000009166926 569508960 /nfs/dbraw/zinc/50/89/60/569508960.db2.gz FNBIZVFPEIDQGX-UHFFFAOYSA-N 0 0 444.509 3.196 50 30 IGEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000009187737 569510357 /nfs/dbraw/zinc/51/03/57/569510357.db2.gz ZMKAHRFTPLXRFU-AUEPDCJTSA-N 0 0 443.294 3.224 50 30 IGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3F)n1CC(C)C)c2=O ZINC000009222225 569512676 /nfs/dbraw/zinc/51/26/76/569512676.db2.gz BIMPHHKDUREDFB-SGWCAAJKSA-N 0 0 429.455 3.366 50 30 IGEARN COC(=O)[C@]1(C#N)[C@H]2C=Cc3cc(OC)ccc3N2[C@H](C(C)=O)[C@H]1c1ccc(OC)cc1 ZINC000009272257 569517921 /nfs/dbraw/zinc/51/79/21/569517921.db2.gz FAOLRONXWSQNSX-VWBWNGLSSA-N 0 0 432.476 3.344 50 30 IGEARN CC(C)n1c2cc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc2c(c1)OCO2 ZINC000009291641 569519896 /nfs/dbraw/zinc/51/98/96/569519896.db2.gz DOSJWYJUIADHOG-XTCLZLMSSA-N 0 0 426.432 3.177 50 30 IGEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000009357150 569525562 /nfs/dbraw/zinc/52/55/62/569525562.db2.gz WJGQJIXDKNJNQZ-SFHVURJKSA-N 0 0 443.297 3.164 50 30 IGEARN N#Cc1ccc(Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1 ZINC000009378243 569527550 /nfs/dbraw/zinc/52/75/50/569527550.db2.gz PLELNYASHFCQAU-UHFFFAOYSA-N 0 0 425.492 3.443 50 30 IGEARN CCN(CC)c1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009489345 569539959 /nfs/dbraw/zinc/53/99/59/569539959.db2.gz RKTUGAJFYGOPRU-LJQANCHMSA-N 0 0 436.556 3.131 50 30 IGEARN C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000009519024 569544197 /nfs/dbraw/zinc/54/41/97/569544197.db2.gz VCKWEFILRJRTMD-UHFFFAOYSA-N 0 0 429.480 3.417 50 30 IGEARN CCOc1ccc(N(Cc2ccc(C#N)cc2)C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009530091 569544954 /nfs/dbraw/zinc/54/49/54/569544954.db2.gz RAQOJXZODIAJHJ-VQTJNVASSA-N 0 0 427.551 3.232 50 30 IGEARN C=CCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009556413 569546862 /nfs/dbraw/zinc/54/68/62/569546862.db2.gz DDXVVDJYELPWOL-IBGZPJMESA-N 0 0 445.537 3.098 50 30 IGEARN CC(C)n1ncc2c1nc(-c1ccccc1)cc2C(=O)NCCCc1[nH]nc(N)c1C#N ZINC000009591758 569550231 /nfs/dbraw/zinc/55/02/31/569550231.db2.gz QZCGCJDOSUGHQN-UHFFFAOYSA-N 0 0 428.500 3.219 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3ccc(NC(C)=O)cc3)C2)cc1 ZINC000009660467 569556825 /nfs/dbraw/zinc/55/68/25/569556825.db2.gz YFMXFYLLKMQRCH-KSFYIVLOSA-N 0 0 430.468 3.056 50 30 IGEARN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3cccc(C#N)c3)cc2C[C@@H]1C ZINC000009721866 569563437 /nfs/dbraw/zinc/56/34/37/569563437.db2.gz HGDWQLMMEZWXRH-HNNXBMFYSA-N 0 0 425.510 3.048 50 30 IGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1C#N ZINC000009729896 569564313 /nfs/dbraw/zinc/56/43/13/569564313.db2.gz XHEMMSCLPFZORO-UHFFFAOYSA-N 0 0 429.459 3.456 50 30 IGEARN C=CCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1CCC(C)C)CCCC3 ZINC000009963750 569575827 /nfs/dbraw/zinc/57/58/27/569575827.db2.gz ZLYZGDIUOVLOGX-UHFFFAOYSA-N 0 0 448.614 3.487 50 30 IGEARN C=CCc1cc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC ZINC000010375909 569581543 /nfs/dbraw/zinc/58/15/43/569581543.db2.gz IYLZPWZXJIIZRZ-UHFFFAOYSA-N 0 0 444.553 3.015 50 30 IGEARN Oc1ccc(Cl)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000008575270 569584326 /nfs/dbraw/zinc/58/43/26/569584326.db2.gz AIFVBVZQZVVLEJ-LPYMAVHISA-N 0 0 425.880 3.257 50 30 IGEARN CCCc1nc(N2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)c(C#N)c2c1CCC2 ZINC000009410543 132316142 /nfs/dbraw/zinc/31/61/42/132316142.db2.gz QASOSTYFBQQWEI-UHFFFAOYSA-N 0 0 433.556 3.164 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000008973868 518342875 /nfs/dbraw/zinc/34/28/75/518342875.db2.gz UGDAJKIKSDAHII-ZSBAHVMLSA-N 0 0 434.583 3.461 50 30 IGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 ZINC000014889130 518688139 /nfs/dbraw/zinc/68/81/39/518688139.db2.gz UQERHUHPDSYXPP-GAJHUEQPSA-N 0 0 432.536 3.194 50 30 IGEARN C=CCN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2c(s1)CCCC2 ZINC000015968821 518735563 /nfs/dbraw/zinc/73/55/63/518735563.db2.gz JGJZOHLNSHBXQX-OAHLLOKOSA-N 0 0 439.537 3.365 50 30 IGEARN C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)CC ZINC000036013249 518757728 /nfs/dbraw/zinc/75/77/28/518757728.db2.gz IPVYAGQRXKCNRC-UHFFFAOYSA-N 0 0 448.567 3.321 50 30 IGEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000001076115 518849297 /nfs/dbraw/zinc/84/92/97/518849297.db2.gz DIVOIDFYKBLQIY-IBGZPJMESA-N 0 0 431.242 3.351 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000036209576 518917716 /nfs/dbraw/zinc/91/77/16/518917716.db2.gz NVOHISPCNAPBNB-FQEVSTJZSA-N 0 0 425.554 3.010 50 30 IGEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000021712985 518929390 /nfs/dbraw/zinc/92/93/90/518929390.db2.gz FUXQADDYUPQZNO-OAQYLSRUSA-N 0 0 441.553 3.011 50 30 IGEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)c1 ZINC000020307955 519060580 /nfs/dbraw/zinc/06/05/80/519060580.db2.gz BORUXUNCXGUDMT-HSZRJFAPSA-N 0 0 446.503 3.235 50 30 IGEARN C=CCn1c(C(=O)NCc2ccc(OCC)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561507 519165560 /nfs/dbraw/zinc/16/55/60/519165560.db2.gz UTNIVAHLCTXUBV-UHFFFAOYSA-N 0 0 441.553 3.406 50 30 IGEARN C=CCn1c(C(=O)NCc2ccccc2OC)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561470 519166899 /nfs/dbraw/zinc/16/68/99/519166899.db2.gz APVCIOFFFKOSRR-UHFFFAOYSA-N 0 0 427.526 3.016 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)c1C ZINC000009554432 519169216 /nfs/dbraw/zinc/16/92/16/519169216.db2.gz XTAWSHGTXXALSB-UHFFFAOYSA-N 0 0 448.541 3.026 50 30 IGEARN C=CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1nccs1 ZINC000072191667 519174098 /nfs/dbraw/zinc/17/40/98/519174098.db2.gz FKRLPNWVGVBXLB-UHFFFAOYSA-N 0 0 428.543 3.141 50 30 IGEARN C=CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1-c1ccco1 ZINC000009264449 519203014 /nfs/dbraw/zinc/20/30/14/519203014.db2.gz XRUPXYRIOXWCAV-UHFFFAOYSA-N 0 0 427.505 3.304 50 30 IGEARN C=CCn1c2ccccc2nc1SCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000009670124 519268307 /nfs/dbraw/zinc/26/83/07/519268307.db2.gz WAAQEJSGLYZQGM-UHFFFAOYSA-N 0 0 434.443 3.487 50 30 IGEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000009267035 519574227 /nfs/dbraw/zinc/57/42/27/519574227.db2.gz UWUPQDRXUCGASN-ACAOBZDYSA-N 0 0 436.477 3.233 50 30 IGEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1 ZINC000012558005 519829073 /nfs/dbraw/zinc/82/90/73/519829073.db2.gz BTFAVALSCNXQPY-UZLBHIALSA-N 0 0 438.619 3.181 50 30 IGEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1 ZINC000012558007 519829133 /nfs/dbraw/zinc/82/91/33/519829133.db2.gz BTFAVALSCNXQPY-JXFKEZNVSA-N 0 0 438.619 3.181 50 30 IGEARN CCC1C/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C1 ZINC000012419080 519849960 /nfs/dbraw/zinc/84/99/60/519849960.db2.gz LODQFMGQROPASR-KVVJQUGZSA-N 0 0 448.519 3.271 50 30 IGEARN CCCCCCCn1c(N=NC(C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000102299029 520073004 /nfs/dbraw/zinc/07/30/04/520073004.db2.gz URIOXTLNZGHZJZ-MYYYXRDXSA-N 0 0 426.521 3.238 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC ZINC000013482418 520501258 /nfs/dbraw/zinc/50/12/58/520501258.db2.gz YOUFKGUSCCVDFA-CYFNAFFESA-N 0 0 427.497 3.261 50 30 IGEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCCO)/C(=N/c3ccccc3)S2)cc1 ZINC000006601191 521108587 /nfs/dbraw/zinc/10/85/87/521108587.db2.gz XMQNXVPTWNYXGN-MAVBTGMRSA-N 0 0 427.526 3.428 50 30 IGEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008836757 521520548 /nfs/dbraw/zinc/52/05/48/521520548.db2.gz VUJNONPQHFNAHH-LWVPEANGSA-N 0 0 441.509 3.462 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000020608957 521529800 /nfs/dbraw/zinc/52/98/00/521529800.db2.gz QYQLFGRNGNTUMO-FNWSHLARSA-N 0 0 441.509 3.462 50 30 IGEARN CCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000014622628 521562252 /nfs/dbraw/zinc/56/22/52/521562252.db2.gz OXRWXJWBGLTZJB-UHFFFAOYSA-N 0 0 445.541 3.354 50 30 IGEARN CCN1CCN(CC(=O)[C@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1 ZINC000022035837 521676723 /nfs/dbraw/zinc/67/67/23/521676723.db2.gz VHZYPYZXZFMUEC-INIZCTEOSA-N 0 0 433.375 3.386 50 30 IGEARN COc1c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cccc1[N+](=O)[O-] ZINC000006905789 521773539 /nfs/dbraw/zinc/77/35/39/521773539.db2.gz IUDQATIVRFMJIB-PXLXIMEGSA-N 0 0 440.508 3.215 50 30 IGEARN COc1cc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC#N)ccc1OC(F)F ZINC000012549126 521936878 /nfs/dbraw/zinc/93/68/78/521936878.db2.gz NFAALTUPCDTRHU-VQHVLOKHSA-N 0 0 441.390 3.287 50 30 IGEARN COc1cc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)cc(OC)c1 ZINC000020767190 522013006 /nfs/dbraw/zinc/01/30/06/522013006.db2.gz FNKCGMJKCWGVSH-UHFFFAOYSA-N 0 0 442.516 3.206 50 30 IGEARN COc1cc(CCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc(OC)c1OC ZINC000012563802 522326534 /nfs/dbraw/zinc/32/65/34/522326534.db2.gz ZFELKHVNZCFLAN-UHFFFAOYSA-N 0 0 426.469 3.135 50 30 IGEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000013682049 523229300 /nfs/dbraw/zinc/22/93/00/523229300.db2.gz VOMDRGLSKFXXKV-FMQZQXMHSA-N 0 0 447.237 3.484 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102519079 523275335 /nfs/dbraw/zinc/27/53/35/523275335.db2.gz HZZWMBFYLUYZRJ-YDJIHCHBSA-N 0 0 440.452 3.370 50 30 IGEARN COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1F ZINC000100571291 523361552 /nfs/dbraw/zinc/36/15/52/523361552.db2.gz PEXCMJNJXNUSHM-PKOLSWDWSA-N 0 0 432.452 3.287 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000019635729 523665645 /nfs/dbraw/zinc/66/56/45/523665645.db2.gz BBITWUKVYYEZGN-LWLIDHTLSA-N 0 0 442.468 3.159 50 30 IGEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000040134738 523785552 /nfs/dbraw/zinc/78/55/52/523785552.db2.gz OZVSGDAXJSDFQY-ZWILDRQSSA-N 0 0 428.470 3.060 50 30 IGEARN CCc1ccc(CNC(=O)c2cccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)c2)cc1 ZINC000021354149 523939139 /nfs/dbraw/zinc/93/91/39/523939139.db2.gz FWECOJGSTVZYGJ-UHFFFAOYSA-N 0 0 442.519 3.468 50 30 IGEARN COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c(F)c1 ZINC000020540336 524032737 /nfs/dbraw/zinc/03/27/37/524032737.db2.gz OMKPMLSXWQPQRU-QHCPKHFHSA-N 0 0 440.559 3.026 50 30 IGEARN COc1ccccc1-c1nc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[nH]1 ZINC000040154205 524276939 /nfs/dbraw/zinc/27/69/39/524276939.db2.gz MUQSIYURVZRIQQ-HNNXBMFYSA-N 0 0 441.513 3.169 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1 ZINC000013688185 524295614 /nfs/dbraw/zinc/29/56/14/524295614.db2.gz HHJLZIGGFKIODI-IBGZPJMESA-N 0 0 425.416 3.292 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N[C@H]3CCc4ccccc43)cc2)c(=O)c1C#N ZINC000021354606 524510851 /nfs/dbraw/zinc/51/08/51/524510851.db2.gz JPRQEGJZYCPCLO-QHCPKHFHSA-N 0 0 440.503 3.393 50 30 IGEARN Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)no1 ZINC000022789648 524693462 /nfs/dbraw/zinc/69/34/62/524693462.db2.gz MUPJUXJINYNLFV-UHFFFAOYSA-N 0 0 446.555 3.078 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000013110728 524977902 /nfs/dbraw/zinc/97/79/02/524977902.db2.gz XVROKXSANWHAFJ-KSFYIVLOSA-N 0 0 444.491 3.270 50 30 IGEARN C[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012913014 525129366 /nfs/dbraw/zinc/12/93/66/525129366.db2.gz NFIGAZFMUVCSTK-HNNXBMFYSA-N 0 0 429.567 3.166 50 30 IGEARN Cc1cc(NC(=O)CSCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)no1 ZINC000032721616 525154600 /nfs/dbraw/zinc/15/46/00/525154600.db2.gz VSMUWFNDSRGZIY-ZDLGFXPLSA-N 0 0 443.525 3.079 50 30 IGEARN Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n(CCC#N)n1 ZINC000058441598 525248180 /nfs/dbraw/zinc/24/81/80/525248180.db2.gz XXIQTMXFULBQMU-UHFFFAOYSA-N 0 0 429.546 3.311 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000013110708 525516603 /nfs/dbraw/zinc/51/66/03/525516603.db2.gz QVBYWDGEQKGMRN-OPAMFIHVSA-N 0 0 444.491 3.270 50 30 IGEARN Cc1ccc(S(=O)(=O)N2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)cc1 ZINC000020190866 525545402 /nfs/dbraw/zinc/54/54/02/525545402.db2.gz YDTXTTWHLFNLBN-UHFFFAOYSA-N 0 0 438.597 3.460 50 30 IGEARN CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000015029219 525555148 /nfs/dbraw/zinc/55/51/48/525555148.db2.gz ZDLOMEYXYKYZND-GOSISDBHSA-N 0 0 437.974 3.445 50 30 IGEARN Cc1ccc(-c2noc(CN3CCN([C@@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)n2)cc1 ZINC000022841470 525880108 /nfs/dbraw/zinc/88/01/08/525880108.db2.gz BEEFAPUIDZGBQX-SFHVURJKSA-N 0 0 430.512 3.062 50 30 IGEARN N#C[C@@H](C(=O)C1CCN(C(=O)c2cccnc2)CC1)c1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000040150581 526489927 /nfs/dbraw/zinc/48/99/27/526489927.db2.gz WSVTZPLZENTFHG-KRWDZBQOSA-N 0 0 435.871 3.112 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1 ZINC000247778372 526502554 /nfs/dbraw/zinc/50/25/54/526502554.db2.gz ZFYUPPFFOBSGIC-KWNHSTDBSA-N 0 0 438.462 3.467 50 30 IGEARN N#C[C@H](NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Br)c1 ZINC000089774389 526510261 /nfs/dbraw/zinc/51/02/61/526510261.db2.gz PUHCSTHVELBCRW-HNNXBMFYSA-N 0 0 443.269 3.369 50 30 IGEARN N#Cc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)cc1 ZINC000035425070 526653333 /nfs/dbraw/zinc/65/33/33/526653333.db2.gz RKVHYJLTDATAEH-UHFFFAOYSA-N 0 0 436.431 3.347 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3cccs3)CC2)cc1 ZINC000009765620 526680805 /nfs/dbraw/zinc/68/08/05/526680805.db2.gz YJAINRJPTYRHGD-IBGZPJMESA-N 0 0 429.567 3.384 50 30 IGEARN N#Cc1ccsc1NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012593696 526769353 /nfs/dbraw/zinc/76/93/53/526769353.db2.gz QPUMXFSOUNKXEG-HSZRJFAPSA-N 0 0 430.489 3.248 50 30 IGEARN Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c(C#N)c1C ZINC000020836544 526882770 /nfs/dbraw/zinc/88/27/70/526882770.db2.gz PNHSYLSZRAZNJK-STQMWFEESA-N 0 0 433.555 3.287 50 30 IGEARN NC(=O)COc1cccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c1 ZINC000217999062 526896231 /nfs/dbraw/zinc/89/62/31/526896231.db2.gz MYIBGVJECPISJV-IDMJCQGXSA-N 0 0 442.427 3.003 50 30 IGEARN Cn1c2cn(-c3cccc(C#N)c3)c(-c3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000015109371 527118764 /nfs/dbraw/zinc/11/87/64/527118764.db2.gz MLTJQPANCDFHQQ-UHFFFAOYSA-N 0 0 435.281 3.329 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 ZINC000071796232 527326033 /nfs/dbraw/zinc/32/60/33/527326033.db2.gz CWLSFHPZQJZSNI-XZOQPEGZSA-N 0 0 445.519 3.402 50 30 IGEARN Nc1ccc(S(=O)(=O)NCC(N=Nc2nncc3ccccc32)c2ccccc2)cc1 ZINC000018197906 527498012 /nfs/dbraw/zinc/49/80/12/527498012.db2.gz CDMWAVLTUWNAAF-QLYXXIJNSA-N 0 0 432.509 3.007 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc(Cl)cc1 ZINC000013627344 527661594 /nfs/dbraw/zinc/66/15/94/527661594.db2.gz FKTBSPVQLUFBFL-IOGQSSPCSA-N 0 0 434.970 3.293 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000020065564 527671783 /nfs/dbraw/zinc/67/17/83/527671783.db2.gz ZHXHAEMJOUEVBO-HXUWFJFHSA-N 0 0 444.890 3.390 50 30 IGEARN COC(=O)c1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001202591 555679078 /nfs/dbraw/zinc/67/90/78/555679078.db2.gz YZLFYHNDNUTHLW-UTKZUKDTSA-N 0 0 425.481 3.163 50 30 IGEARN Cc1c(C(=O)N[C@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000071889515 555725310 /nfs/dbraw/zinc/72/53/10/555725310.db2.gz VHARIXPUBNJSFE-MRXNPFEDSA-N 0 0 429.528 3.179 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002796170 555822214 /nfs/dbraw/zinc/82/22/14/555822214.db2.gz FCEKXUBJWUMGRM-OAQYLSRUSA-N 0 0 445.512 3.260 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000004125861 555965817 /nfs/dbraw/zinc/96/58/17/555965817.db2.gz NASSPGQTAWDCDY-SFHVURJKSA-N 0 0 432.929 3.312 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(C)C)cc1 ZINC000006190887 556080003 /nfs/dbraw/zinc/08/00/03/556080003.db2.gz DFUCAHSNDXCIOB-LJQANCHMSA-N 0 0 443.503 3.471 50 30 IGEARN CCN=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000008396304 556163581 /nfs/dbraw/zinc/16/35/81/556163581.db2.gz IEFVEHZQSPSRCD-LJQANCHMSA-N 0 0 441.509 3.476 50 30 IGEARN CN1c2ccc(Br)cc2C(=NNC(=Nc2ccccn2)c2ccccn2)C1=O ZINC000008584432 556187964 /nfs/dbraw/zinc/18/79/64/556187964.db2.gz YRWAISWFZGRWLP-BWAHOGKJSA-N 0 0 435.285 3.479 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000008766708 556212361 /nfs/dbraw/zinc/21/23/61/556212361.db2.gz VGTRETWOTUERTB-IBGZPJMESA-N 0 0 430.501 3.188 50 30 IGEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009559882 556298606 /nfs/dbraw/zinc/29/86/06/556298606.db2.gz IXTWDKQQODHWOZ-QFBILLFUSA-N 0 0 435.476 3.495 50 30 IGEARN CCNC(=O)CC1S/C(=N\Cc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000013880227 556325390 /nfs/dbraw/zinc/32/53/90/556325390.db2.gz XYHNAOPVZFFAHU-ZPKJPUMHSA-N 0 0 441.553 3.230 50 30 IGEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1 ZINC000032868994 556449893 /nfs/dbraw/zinc/44/98/93/556449893.db2.gz YGCLXBZIKOTMQM-UHFFFAOYSA-N 0 0 429.498 3.037 50 30 IGEARN CC(N=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)c1ccccc1 ZINC000014920607 556458702 /nfs/dbraw/zinc/45/87/02/556458702.db2.gz VDSSQTUCLKMHAC-CVKSISIWSA-N 0 0 434.460 3.196 50 30 IGEARN N#C[C@H](c1ccccc1)[C@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000072305318 556553605 /nfs/dbraw/zinc/55/36/05/556553605.db2.gz ITQDBEGMFYSHLZ-RTBURBONSA-N 0 0 433.480 3.393 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000033834304 556568457 /nfs/dbraw/zinc/56/84/57/556568457.db2.gz XIUBFOXEKKWPSD-QFIXIFRTSA-N 0 0 441.524 3.188 50 30 IGEARN NC(=O)COc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000016477938 556610942 /nfs/dbraw/zinc/61/09/42/556610942.db2.gz PRDXVEQETXDDRJ-HSZRJFAPSA-N 0 0 443.528 3.364 50 30 IGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N/c1nccs1 ZINC000016956735 556650640 /nfs/dbraw/zinc/65/06/40/556650640.db2.gz VDKWIIGZMCYUDY-DXPKEERLSA-N 0 0 444.538 3.466 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000017160650 556670564 /nfs/dbraw/zinc/67/05/64/556670564.db2.gz IKJPAHXDBXPQKY-FQEVSTJZSA-N 0 0 441.480 3.246 50 30 IGEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCNc3ncccc3C#N)cc2)cc1C ZINC000032933027 556676107 /nfs/dbraw/zinc/67/61/07/556676107.db2.gz IUDJTCWJCPGBRN-UHFFFAOYSA-N 0 0 449.536 3.213 50 30 IGEARN N=C(NN=Cc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000018057504 556682427 /nfs/dbraw/zinc/68/24/27/556682427.db2.gz XYDIOVYPOLHARC-UGVMZYNRSA-N 0 0 431.315 3.373 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@@H](N3CCC(NC(=O)Nc4ccccc4)CC3)C2=O)cc1 ZINC000018217910 556687407 /nfs/dbraw/zinc/68/74/07/556687407.db2.gz WQWDKVAAXRGMOR-OAQYLSRUSA-N 0 0 436.512 3.017 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000013728977 556721120 /nfs/dbraw/zinc/72/11/20/556721120.db2.gz LJQPJOLVXGEQSW-HXUWFJFHSA-N 0 0 436.443 3.094 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000096832991 556846979 /nfs/dbraw/zinc/84/69/79/556846979.db2.gz RORZZEAZUHHOQE-FQEVSTJZSA-N 0 0 432.436 3.460 50 30 IGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000019720107 556876061 /nfs/dbraw/zinc/87/60/61/556876061.db2.gz RBNKVQVDBZDTJT-QRQCRPRQSA-N 0 0 435.476 3.483 50 30 IGEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020263639 557004175 /nfs/dbraw/zinc/00/41/75/557004175.db2.gz SVNDIBLPTQOALQ-QHCPKHFHSA-N 0 0 448.519 3.162 50 30 IGEARN C[C@@H](OC(=O)c1cccc(I)c1)C(=O)NC1(C#N)CCCCC1 ZINC000010716333 557020550 /nfs/dbraw/zinc/02/05/50/557020550.db2.gz FWAVJBBGQAHLSZ-GFCCVEGCSA-N 0 0 426.254 3.179 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000017180854 557034468 /nfs/dbraw/zinc/03/44/68/557034468.db2.gz UAJXFIYQCRECSX-NRFANRHFSA-N 0 0 441.480 3.246 50 30 IGEARN COC(=O)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2OC)cc1 ZINC000046132277 557038447 /nfs/dbraw/zinc/03/84/47/557038447.db2.gz ZEWMMYYTCIKCKZ-GOSISDBHSA-N 0 0 425.485 3.167 50 30 IGEARN Cc1c(Cl)cccc1NC(=NC(=O)c1ccc(F)c(F)c1)NCCN1CCOCC1 ZINC000046133924 557040489 /nfs/dbraw/zinc/04/04/89/557040489.db2.gz DXQCKTZIGLWWNW-UHFFFAOYSA-N 0 0 436.890 3.457 50 30 IGEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(Br)c1)c1cccc(F)c1 ZINC000046135128 557041995 /nfs/dbraw/zinc/04/19/95/557041995.db2.gz UVGNJLQTWWHNGT-UHFFFAOYSA-N 0 0 449.324 3.118 50 30 IGEARN CC(=O)Nc1ccc(S[C@@H](C)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1 ZINC000048249508 557048706 /nfs/dbraw/zinc/04/87/06/557048706.db2.gz QDUNRXVROAKJMQ-AWEZNQCLSA-N 0 0 439.541 3.211 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccnc3)C2)cc(OC)c1OC ZINC000018198209 557250144 /nfs/dbraw/zinc/25/01/44/557250144.db2.gz ZMOCWUBOVWDSRZ-LHSJRXKWSA-N 0 0 433.468 3.115 50 30 IGEARN COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(c3ccccc3OC)C2=O)cc1F ZINC000100567298 557265078 /nfs/dbraw/zinc/26/50/78/557265078.db2.gz DAMURQGCZMUIOB-AMAFCZHPSA-N 0 0 444.488 3.157 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101302967 557271131 /nfs/dbraw/zinc/27/11/31/557271131.db2.gz REPMPITYJPCZMW-UGJKGHESSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300539 557271195 /nfs/dbraw/zinc/27/11/95/557271195.db2.gz WJBPHUWCJZLMQO-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1C(C)C ZINC000101783076 557296311 /nfs/dbraw/zinc/29/63/11/557296311.db2.gz NTVNUHYITHCYCQ-QUPCICMCSA-N 0 0 449.598 3.091 50 30 IGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102531038 557343114 /nfs/dbraw/zinc/34/31/14/557343114.db2.gz KGOBHLBNGWNWEJ-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN COc1ccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102587069 557356114 /nfs/dbraw/zinc/35/61/14/557356114.db2.gz HFHKJXTVHMBVMB-SFEJASTKSA-N 0 0 444.578 3.320 50 30 IGEARN N#Cc1ccc(CN2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000023438546 557357366 /nfs/dbraw/zinc/35/73/66/557357366.db2.gz SCZDTRCQVNCECM-UHFFFAOYSA-N 0 0 433.508 3.027 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102606830 557358517 /nfs/dbraw/zinc/35/85/17/557358517.db2.gz PAJRKAGTNUDLCR-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1 ZINC000102633115 557360569 /nfs/dbraw/zinc/36/05/69/557360569.db2.gz WHSHXQSLEMNRNM-LJQANCHMSA-N 0 0 426.492 3.102 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102698643 557365318 /nfs/dbraw/zinc/36/53/18/557365318.db2.gz ZQMMNNCIQGGVHX-JBCNATCCSA-N 0 0 441.480 3.171 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000102682345 557368549 /nfs/dbraw/zinc/36/85/49/557368549.db2.gz JMYHRIMEWGDJQL-XSAFGROZSA-N 0 0 440.999 3.241 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102726214 557369922 /nfs/dbraw/zinc/36/99/22/557369922.db2.gz JHAYQIRQVCLCFU-JBCNATCCSA-N 0 0 441.480 3.089 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)c(OC)c1 ZINC000102746504 557378501 /nfs/dbraw/zinc/37/85/01/557378501.db2.gz AWIRZBYWBJHNGP-JBCNATCCSA-N 0 0 442.487 3.216 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102804783 557386710 /nfs/dbraw/zinc/38/67/10/557386710.db2.gz DWKUBVPVVQZGMG-MOBKVPTQSA-N 0 0 445.475 3.166 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102799984 557390196 /nfs/dbraw/zinc/39/01/96/557390196.db2.gz CAZYVAVFRVDUDW-WOOAAIBNSA-N 0 0 426.425 3.062 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2Cl)cc1 ZINC000102889907 557405458 /nfs/dbraw/zinc/40/54/58/557405458.db2.gz PZECXBNSDYFXPW-NHFXJNLRSA-N 0 0 445.899 3.169 50 30 IGEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102926709 557410123 /nfs/dbraw/zinc/41/01/23/557410123.db2.gz CPEONOANZPUSCJ-NYSCORLISA-N 0 0 437.492 3.477 50 30 IGEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102930222 557414010 /nfs/dbraw/zinc/41/40/10/557414010.db2.gz MUOJQZGBVPAIDG-MOBKVPTQSA-N 0 0 447.491 3.412 50 30 IGEARN C=CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 ZINC000002997874 557647749 /nfs/dbraw/zinc/64/77/49/557647749.db2.gz FBCMBOFBPGHVPT-BOPFTXTBSA-N 0 0 430.258 3.430 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000239275000 557843522 /nfs/dbraw/zinc/84/35/22/557843522.db2.gz BBITWUKVYYEZGN-JLBUNGTFSA-N 0 0 442.468 3.159 50 30 IGEARN Cc1nc(S[C@@H](C)c2nc(N)nc(N(C)C)n2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000025036151 557846604 /nfs/dbraw/zinc/84/66/04/557846604.db2.gz HSGGAJLCDDBFLU-ZDUSSCGKSA-N 0 0 434.529 3.201 50 30 IGEARN CCCCCCCNC(=O)C[C@@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C ZINC000008828516 562964540 /nfs/dbraw/zinc/96/45/40/562964540.db2.gz ZIAYDJXQRMBMON-HXUWFJFHSA-N 0 0 425.595 3.425 50 30 IGEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCCOC ZINC000009329061 562969296 /nfs/dbraw/zinc/96/92/96/562969296.db2.gz VBUVFBDXXDEQHC-DEOSSOPVSA-N 0 0 438.480 3.114 50 30 IGEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCCOC ZINC000009358346 562969525 /nfs/dbraw/zinc/96/95/25/562969525.db2.gz VBUVFBDXXDEQHC-XMMPIXPASA-N 0 0 438.480 3.114 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009580261 562973527 /nfs/dbraw/zinc/97/35/27/562973527.db2.gz LXPASGDRIXDLRW-DBWZVEGISA-N 0 0 435.615 3.324 50 30 IGEARN Cc1cc2ccccc2n1CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N ZINC000025162720 568645379 /nfs/dbraw/zinc/64/53/79/568645379.db2.gz ZIMYJLYPIQBYKA-UHFFFAOYSA-N 0 0 430.487 3.477 50 30 IGEARN CCCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000256543693 568664685 /nfs/dbraw/zinc/66/46/85/568664685.db2.gz BOFKYYWJAOZDPB-YURJADMSSA-N 0 0 444.568 3.299 50 30 IGEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000001216888 568740237 /nfs/dbraw/zinc/74/02/37/568740237.db2.gz XXFZJMKEFIVPRA-HYARGMPZSA-N 0 0 439.449 3.435 50 30 IGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000016789666 568792755 /nfs/dbraw/zinc/79/27/55/568792755.db2.gz CYSLVTPIQRGBAB-CIAFOILYSA-N 0 0 429.502 3.236 50 30 IGEARN C=CCOC(=O)C1C(C)=Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccc(CC)cc1 ZINC000006843923 568807205 /nfs/dbraw/zinc/80/72/05/568807205.db2.gz MXAZKUBKVDJMIW-GOSISDBHSA-N 0 0 428.514 3.124 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1 ZINC000008442706 568812797 /nfs/dbraw/zinc/81/27/97/568812797.db2.gz ZDZDEDANJXPBNS-UHFFFAOYSA-N 0 0 443.594 3.495 50 30 IGEARN C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nccs1 ZINC000009262478 568818491 /nfs/dbraw/zinc/81/84/91/568818491.db2.gz WKZQDDXWKHKXBH-UHFFFAOYSA-N 0 0 448.961 3.486 50 30 IGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OC)=C(C)N2 ZINC000009781768 568819450 /nfs/dbraw/zinc/81/94/50/568819450.db2.gz WIJCNLMUOHHSEO-INIZCTEOSA-N 0 0 429.498 3.070 50 30 IGEARN C=CCOc1c(Br)cc(/C=C2/NC(=S)N(C(C)=O)C2=O)cc1OCC ZINC000016192457 568829275 /nfs/dbraw/zinc/82/92/75/568829275.db2.gz CRTXEZLDGKBZEG-MDWZMJQESA-N 0 0 425.304 3.017 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1cccnc1 ZINC000017097377 568851098 /nfs/dbraw/zinc/85/10/98/568851098.db2.gz CJKFBRYEFAYFBJ-UHFFFAOYSA-N 0 0 431.319 3.414 50 30 IGEARN C=CCOc1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 ZINC000030940816 568865867 /nfs/dbraw/zinc/86/58/67/568865867.db2.gz USOMXLYOJABPEZ-IBGZPJMESA-N 0 0 436.917 3.461 50 30 IGEARN O=C1Sc2ccc(S(=O)(=O)OCCN3C(=O)c4ccccc4C3=O)c3cccc1c23 ZINC000008833982 568883937 /nfs/dbraw/zinc/88/39/37/568883937.db2.gz XXTVEGNRVZTWDT-UHFFFAOYSA-N 0 0 439.470 3.087 50 30 IGEARN COCCCN1C(=O)/C(=C\c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000103439432 568896551 /nfs/dbraw/zinc/89/65/51/568896551.db2.gz FYWOFRNGMQDJBX-KQAARNMGSA-N 0 0 446.550 3.393 50 30 IGEARN N#Cc1ccc(Oc2cccc(C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000089780727 569162932 /nfs/dbraw/zinc/16/29/32/569162932.db2.gz KCFNUDYTRSCOML-FGZHOGPDSA-N 0 0 433.420 3.083 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1 ZINC000017028430 569171209 /nfs/dbraw/zinc/17/12/09/569171209.db2.gz HCDREEOXJUVYLF-INIZCTEOSA-N 0 0 435.867 3.001 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccco1 ZINC000002366990 569180804 /nfs/dbraw/zinc/18/08/04/569180804.db2.gz XYAJTIPTFKWQQB-UHFFFAOYSA-N 0 0 427.486 3.422 50 30 IGEARN CCN1C(=O)[C@H]([C@@H](O)c2cc(OC)ccc2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252597919 569193391 /nfs/dbraw/zinc/19/33/91/569193391.db2.gz CWFZYOJXNPBBSO-OALUTQOASA-N 0 0 444.509 3.175 50 30 IGEARN O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1N=Cc1cccc([N+](=O)[O-])c1 ZINC000252616745 569197652 /nfs/dbraw/zinc/19/76/52/569197652.db2.gz KEPVQWLVOGXVLW-UHFFFAOYSA-N 0 0 430.420 3.215 50 30 IGEARN Cc1c(N2C(=O)CSC2=NN=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000252639270 569208329 /nfs/dbraw/zinc/20/83/29/569208329.db2.gz YIWBXQIKNRAXBV-UHFFFAOYSA-N 0 0 448.552 3.020 50 30 IGEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(OC)cc1 ZINC000252670492 569209942 /nfs/dbraw/zinc/20/99/42/569209942.db2.gz KTXJSJKNYMBHHL-UHFFFAOYSA-N 0 0 441.491 3.461 50 30 IGEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3ncnn3c2=O)cc1 ZINC000252679974 569210664 /nfs/dbraw/zinc/21/06/64/569210664.db2.gz UHEGCTWEHAQPIE-UHFFFAOYSA-N 0 0 427.489 3.116 50 30 IGEARN C=CCn1c(N)c(C(=O)NCCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002296124 569268557 /nfs/dbraw/zinc/26/85/57/569268557.db2.gz GWFHRRBSEAQOEQ-UHFFFAOYSA-N 0 0 431.496 3.342 50 30 IGEARN Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c(=O)c(C#N)c1C ZINC000019355043 569318714 /nfs/dbraw/zinc/31/87/14/569318714.db2.gz OMDOERIJPKBEHM-UHFFFAOYSA-N 0 0 433.434 3.380 50 30 IGEARN COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(C#CC(C)(C)O)s1)N(C)CC3)OCO2 ZINC000020111885 569334457 /nfs/dbraw/zinc/33/44/57/569334457.db2.gz IXXMKPUQHAWBNS-MRXNPFEDSA-N 0 0 427.522 3.410 50 30 IGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020264982 569358650 /nfs/dbraw/zinc/35/86/50/569358650.db2.gz BIJXNCYCRTWDSF-QHCPKHFHSA-N 0 0 448.519 3.162 50 30 IGEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)NC(N)=O ZINC000002616768 569410238 /nfs/dbraw/zinc/41/02/38/569410238.db2.gz DASTZLRFZMQIME-OAHLLOKOSA-N 0 0 437.525 3.386 50 30 IGEARN N#Cc1cccc(NC(=O)Cn2c3ccccc3c(=O)n(Cc3cccc(Cl)c3)c2=O)c1 ZINC000057472990 569435715 /nfs/dbraw/zinc/43/57/15/569435715.db2.gz CYPWAGLEJMEGQA-UHFFFAOYSA-N 0 0 444.878 3.375 50 30 IGEARN N#Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 ZINC000003360416 569447856 /nfs/dbraw/zinc/44/78/56/569447856.db2.gz PFECFRGYLVAMPN-NRFANRHFSA-N 0 0 435.480 3.452 50 30 IGEARN COCCn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O ZINC000003441598 569451212 /nfs/dbraw/zinc/45/12/12/569451212.db2.gz HZBHBNOOEFMAFS-UHFFFAOYSA-N 0 0 428.901 3.299 50 30 IGEARN N#Cc1cnc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(Cl)c1 ZINC000058297866 569452517 /nfs/dbraw/zinc/45/25/17/569452517.db2.gz YDCVJJBNXLIYGM-UHFFFAOYSA-N 0 0 431.732 3.424 50 30 IGEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCc1nnc2ccccn21 ZINC000218352879 569457144 /nfs/dbraw/zinc/45/71/44/569457144.db2.gz FONWWLUYVZQJER-UHFFFAOYSA-N 0 0 436.928 3.261 50 30 IGEARN O=S(=O)(c1ccc(-c2csc(N=NCc3ccccc3F)n2)cc1)N1CCOCC1 ZINC000031842126 569458158 /nfs/dbraw/zinc/45/81/58/569458158.db2.gz IMXGHVJJYIWIMY-XKZIYDEJSA-N 0 0 446.529 3.416 50 30 IGEARN CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)C1 ZINC000008318922 569462621 /nfs/dbraw/zinc/46/26/21/569462621.db2.gz GIQMBZLBGSPKFI-KRWDZBQOSA-N 0 0 426.492 3.319 50 30 IGEARN N#Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1 ZINC000067291624 569467602 /nfs/dbraw/zinc/46/76/02/569467602.db2.gz YKAFQXCNIJRCJE-UHFFFAOYSA-N 0 0 449.511 3.482 50 30 IGEARN C=C[C@H](C)N1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000008663761 569469996 /nfs/dbraw/zinc/46/99/96/569469996.db2.gz XKKWSSXPYORBFX-CCRNYGKSSA-N 0 0 425.510 3.111 50 30 IGEARN CCOc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1)C(C)C ZINC000008825978 569477486 /nfs/dbraw/zinc/47/74/86/569477486.db2.gz HFZDGIBKIHYVKR-IERDGZPVSA-N 0 0 437.496 3.282 50 30 IGEARN CCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1)C(C)C ZINC000008825977 569477506 /nfs/dbraw/zinc/47/75/06/569477506.db2.gz HFZDGIBKIHYVKR-KKSFZXQISA-N 0 0 437.496 3.282 50 30 IGEARN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(Cl)cc4)c(=O)n32)cc1 ZINC000008854002 569479599 /nfs/dbraw/zinc/47/95/99/569479599.db2.gz DAJHZNRROQGOMF-PRWBYUBPSA-N 0 0 438.936 3.486 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000008914963 569485484 /nfs/dbraw/zinc/48/54/84/569485484.db2.gz YXJDRUWLIUIHSQ-OAQYLSRUSA-N 0 0 429.432 3.026 50 30 IGEARN C/C(=N\OCc1nc2ccccc2c(=O)n1NC(=O)COc1ccccc1)c1ccccc1 ZINC000008959009 569490321 /nfs/dbraw/zinc/49/03/21/569490321.db2.gz SQSDGLNQYXYRLR-MTDXEUNCSA-N 0 0 442.475 3.486 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009070888 569500120 /nfs/dbraw/zinc/50/01/20/569500120.db2.gz QQBOBELTNZZFKW-JOCHJYFZSA-N 0 0 448.523 3.181 50 30 IGEARN COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)cc1 ZINC000009209654 569511593 /nfs/dbraw/zinc/51/15/93/569511593.db2.gz MIOABYCDAMJFBS-FBROZUCGSA-N 0 0 430.508 3.162 50 30 IGEARN CCCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1CC ZINC000009223077 569512905 /nfs/dbraw/zinc/51/29/05/569512905.db2.gz CSKVSLJZBQGBBU-UHFFFAOYSA-N 0 0 431.583 3.281 50 30 IGEARN N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br ZINC000009348997 569524614 /nfs/dbraw/zinc/52/46/14/569524614.db2.gz FZVIOPCKPPOPGB-UHFFFAOYSA-N 0 0 435.299 3.118 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(C1=O)c1c(oc3ccccc3c1=O)C(=O)N2C[C@@H]1CCCO1 ZINC000009431982 569534301 /nfs/dbraw/zinc/53/43/01/569534301.db2.gz QCZAAXOJSXQNJL-QMTYFTJSSA-N 0 0 442.471 3.204 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009450330 569536278 /nfs/dbraw/zinc/53/62/78/569536278.db2.gz UCIHICJJPQJHLX-LTDXQCTPSA-N 0 0 426.972 3.246 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000009486998 569539670 /nfs/dbraw/zinc/53/96/70/569539670.db2.gz TYLCTUUIYHZJGF-XCJAOTHZSA-N 0 0 434.970 3.180 50 30 IGEARN COc1cc(OC)c(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009488315 569539913 /nfs/dbraw/zinc/53/99/13/569539913.db2.gz PWLTVUOCYDOUHY-SFVRMOQCSA-N 0 0 446.978 3.005 50 30 IGEARN COc1ccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009510977 569542890 /nfs/dbraw/zinc/54/28/90/569542890.db2.gz QOEXACSQKLJJPO-DBWZVEGISA-N 0 0 436.599 3.263 50 30 IGEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NC1CCCCC1 ZINC000009530690 569545044 /nfs/dbraw/zinc/54/50/44/569545044.db2.gz KEMDUUBZFUWVNE-UHFFFAOYSA-N 0 0 447.536 3.433 50 30 IGEARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1cccc(C#N)c1 ZINC000009545856 569546207 /nfs/dbraw/zinc/54/62/07/569546207.db2.gz XEHDGVOXJRSBDI-UHFFFAOYSA-N 0 0 443.554 3.086 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000009579558 569548491 /nfs/dbraw/zinc/54/84/91/569548491.db2.gz ZFVGUCVRBQWITA-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1 ZINC000009580487 569548840 /nfs/dbraw/zinc/54/88/40/569548840.db2.gz RVFJTAGKELLEKQ-VMDIXPSDSA-N 0 0 442.562 3.277 50 30 IGEARN CCOc1cc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3nnnn32)ccc1O ZINC000009660460 569556827 /nfs/dbraw/zinc/55/68/27/569556827.db2.gz FSODILOGQDPRCG-NYHFZMIOSA-N 0 0 433.468 3.202 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2cccs2)CC1 ZINC000009730361 569564422 /nfs/dbraw/zinc/56/44/22/569564422.db2.gz WNYLNBTYACVBJK-SFHVURJKSA-N 0 0 429.567 3.384 50 30 IGEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1ccncc1 ZINC000009872151 569572419 /nfs/dbraw/zinc/57/24/19/569572419.db2.gz SLAFOAJGZKVXFS-OAHLLOKOSA-N 0 0 434.525 3.382 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000010452551 569582293 /nfs/dbraw/zinc/58/22/93/569582293.db2.gz RYNMQOJUMMBOHJ-UHFFFAOYSA-N 0 0 431.517 3.372 50 30 IGEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(F)cc1)C(=O)CC ZINC000036051945 569582813 /nfs/dbraw/zinc/58/28/13/569582813.db2.gz XJKNUJXOWNZSKX-UHFFFAOYSA-N 0 0 436.487 4.050 50 30 IGEARN Cc1cccc(NC(=O)CN2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)c1 ZINC000009306859 132313186 /nfs/dbraw/zinc/31/31/86/132313186.db2.gz ZRRQGLIAJCBMOE-UHFFFAOYSA-N 0 0 433.556 3.182 50 30 IGEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)NCc3ccco3)CC1)CCC2 ZINC000013610047 132351629 /nfs/dbraw/zinc/35/16/29/132351629.db2.gz MEMNBGVQIQRWMJ-UHFFFAOYSA-N 0 0 441.535 3.140 50 30 IGEARN C=CCN1CCN(C(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)CC1 ZINC000067262368 518862358 /nfs/dbraw/zinc/86/23/58/518862358.db2.gz IUXFYZTTZXILFK-UHFFFAOYSA-N 0 0 433.556 3.007 50 30 IGEARN C=CCN1C[C@@H](C(=O)N2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)CC1=O ZINC000012706441 518869535 /nfs/dbraw/zinc/86/95/35/518869535.db2.gz SOCUUVLJQUWZMM-SFHVURJKSA-N 0 0 432.948 3.089 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036212102 518917520 /nfs/dbraw/zinc/91/75/20/518917520.db2.gz TUDVSNIWFIAEQR-QFIPXVFZSA-N 0 0 437.515 3.087 50 30 IGEARN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1=O ZINC000012279653 518945530 /nfs/dbraw/zinc/94/55/30/518945530.db2.gz GMZUVKNKLKUSHT-OALUTQOASA-N 0 0 437.540 3.366 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)Cc2ccncc2)cc1 ZINC000058218320 518956323 /nfs/dbraw/zinc/95/63/23/518956323.db2.gz ZHPHAFQDFKCCLU-UHFFFAOYSA-N 0 0 435.549 3.431 50 30 IGEARN C=CCOC[C@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(Cl)cc2)CC1 ZINC000036340751 518996336 /nfs/dbraw/zinc/99/63/36/518996336.db2.gz ZZEWKRCHIIDNHG-OAQYLSRUSA-N 0 0 445.007 3.277 50 30 IGEARN C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1nccs1)CC2 ZINC000055099751 519000254 /nfs/dbraw/zinc/00/02/54/519000254.db2.gz MIAPFKQJURJDMU-YADHBBJMSA-N 0 0 427.570 3.065 50 30 IGEARN C=CCOc1ccc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OC ZINC000013099459 519025456 /nfs/dbraw/zinc/02/54/56/519025456.db2.gz HAWPCCYOZMUVIC-INIZCTEOSA-N 0 0 437.496 3.096 50 30 IGEARN C=CCc1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc(OC)c1OC ZINC000016191398 519130657 /nfs/dbraw/zinc/13/06/57/519130657.db2.gz XSCVCDUDFLUTAL-UHFFFAOYSA-N 0 0 439.447 3.439 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)[C@H](C)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000012900913 519139740 /nfs/dbraw/zinc/13/97/40/519139740.db2.gz XGZCDEYMWGWZOJ-KXBFYZLASA-N 0 0 428.460 3.160 50 30 IGEARN C=CCn1c(C(=O)NCc2ccc(N(C)C)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561509 519165868 /nfs/dbraw/zinc/16/58/68/519165868.db2.gz QCFOKCFZGYYZNA-UHFFFAOYSA-N 0 0 440.569 3.074 50 30 IGEARN C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021839257 519196797 /nfs/dbraw/zinc/19/67/97/519196797.db2.gz HSCSLWDCATZIOL-HQHQJUQOSA-N 0 0 435.615 3.244 50 30 IGEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000012851344 519248331 /nfs/dbraw/zinc/24/83/31/519248331.db2.gz LJQKKEMSGXMHCG-CYBMUJFWSA-N 0 0 436.497 3.077 50 30 IGEARN CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2N)cc1 ZINC000022017532 519838317 /nfs/dbraw/zinc/83/83/17/519838317.db2.gz LPVVMPVJYWJNRE-QVKFZJNVSA-N 0 0 430.578 3.229 50 30 IGEARN CCCCCCCCn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008387278 520049266 /nfs/dbraw/zinc/04/92/66/520049266.db2.gz RMNHFZHXAAUEEV-MYYYXRDXSA-N 0 0 426.521 3.326 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 ZINC000012412970 521089047 /nfs/dbraw/zinc/08/90/47/521089047.db2.gz KKLDRTRWKIQHIN-RXSFTSLZSA-N 0 0 441.505 3.256 50 30 IGEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1 ZINC000013116471 521102564 /nfs/dbraw/zinc/10/25/64/521102564.db2.gz JSILCCAFIJDMKA-MLSMKVKPSA-N 0 0 427.482 3.404 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859586 521528999 /nfs/dbraw/zinc/52/89/99/521528999.db2.gz RHNOZQFJMQYBFV-SLNYWTKHSA-N 0 0 431.539 3.032 50 30 IGEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cccc(OC)c2)CC1 ZINC000021046272 521678216 /nfs/dbraw/zinc/67/82/16/521678216.db2.gz ZURMCFLTVKVAOF-UHFFFAOYSA-N 0 0 440.544 3.410 50 30 IGEARN CNC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C#N)c4)ccc3n2C)cc1 ZINC000033277012 521794814 /nfs/dbraw/zinc/79/48/14/521794814.db2.gz GNXAQOJXFCBBEV-UHFFFAOYSA-N 0 0 445.504 3.272 50 30 IGEARN COc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC(C)=O ZINC000013583878 521988433 /nfs/dbraw/zinc/98/84/33/521988433.db2.gz WWLODXODGMPGBX-ZVHZXABRSA-N 0 0 431.920 3.434 50 30 IGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)c2)c1 ZINC000012526269 522190804 /nfs/dbraw/zinc/19/08/04/522190804.db2.gz BNTNAZRTPXDLJG-UHFFFAOYSA-N 0 0 448.500 3.497 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)o1 ZINC000004766452 523667691 /nfs/dbraw/zinc/66/76/91/523667691.db2.gz WBRDQFGYAFJPKV-LZHZSBQWSA-N 0 0 445.512 3.169 50 30 IGEARN COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(OC)cc2[N+](=O)[O-])C[C@H]1c1ccc(OC)cc1 ZINC000008846824 523669296 /nfs/dbraw/zinc/66/92/96/523669296.db2.gz CGPVEQLKXPLWBV-UWJYYQICSA-N 0 0 426.425 3.454 50 30 IGEARN COCCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N\c1ccccc1 ZINC000008400629 523785877 /nfs/dbraw/zinc/78/58/77/523785877.db2.gz HYADFJWICTUIKS-OFPPLWLTSA-N 0 0 426.494 3.489 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000017138999 523793231 /nfs/dbraw/zinc/79/32/31/523793231.db2.gz NGEIFIZPKRAUIH-OAQYLSRUSA-N 0 0 441.480 3.246 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N3CCc4ccccc4C3)cc2)c(=O)c1C#N ZINC000021354765 524511915 /nfs/dbraw/zinc/51/19/15/524511915.db2.gz PNZDFTVDPDNUAF-UHFFFAOYSA-N 0 0 440.503 3.174 50 30 IGEARN Cc1ccc(Cn2c(NN=Cc3c(F)cccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005356623 524766013 /nfs/dbraw/zinc/76/60/13/524766013.db2.gz HOWRIYHOWGRSGY-YSURURNPSA-N 0 0 440.866 3.019 50 30 IGEARN C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(OCC#N)c2)C1=O ZINC000040145467 525322013 /nfs/dbraw/zinc/32/20/13/525322013.db2.gz LILSWQZMSPNWHQ-XMMPIXPASA-N 0 0 428.448 3.148 50 30 IGEARN CSCCCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000012550724 525379343 /nfs/dbraw/zinc/37/93/43/525379343.db2.gz CHFUBVPGIZWXSM-UHFFFAOYSA-N 0 0 441.566 3.051 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000035023409 525517407 /nfs/dbraw/zinc/51/74/07/525517407.db2.gz DAOSJZIPIYEFIR-LNHNDHHWSA-N 0 0 435.476 3.473 50 30 IGEARN Cc1ccc(S(=O)(=O)N2CCN([C@H](C#N)c3ccc(Br)cc3)CC2)s1 ZINC000095468707 525545876 /nfs/dbraw/zinc/54/58/76/525545876.db2.gz CPJAHNCKTMTVLY-MRXNPFEDSA-N 0 0 440.388 3.390 50 30 IGEARN Cc1c2c(cc3c1OCN([C@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C\c1cccc(F)c1)O2 ZINC000036589966 525932758 /nfs/dbraw/zinc/93/27/58/525932758.db2.gz SUDRWRUIQQBSFD-WPJYADHBSA-N 0 0 429.469 3.089 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000019216351 525986032 /nfs/dbraw/zinc/98/60/32/525986032.db2.gz KBDVQQXXOXEHDM-IBGZPJMESA-N 0 0 430.888 3.152 50 30 IGEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)c2ccco2)CC1 ZINC000035362558 526175323 /nfs/dbraw/zinc/17/53/23/526175323.db2.gz KKBDLAUVGQGAMU-OAHLLOKOSA-N 0 0 426.542 3.267 50 30 IGEARN Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000058169159 526274886 /nfs/dbraw/zinc/27/48/86/526274886.db2.gz FYXVLZDUEZRSOX-JOCHJYFZSA-N 0 0 443.979 3.189 50 30 IGEARN O=C([O-])c1ccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ncccn3)CC2)cc1 ZINC000021046849 526374917 /nfs/dbraw/zinc/37/49/17/526374917.db2.gz HFLJOVPPLJQPFQ-UHFFFAOYSA-N 0 0 430.512 3.008 50 30 IGEARN O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)N1CCOCC1 ZINC000021722572 526384012 /nfs/dbraw/zinc/38/40/12/526384012.db2.gz MQNZIAICDXTTQN-VWLOTQADSA-N 0 0 449.507 3.426 50 30 IGEARN N#CCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000022476392 526474995 /nfs/dbraw/zinc/47/49/95/526474995.db2.gz NOACMIVRBPAMES-AWEZNQCLSA-N 0 0 425.919 3.096 50 30 IGEARN N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2c(=O)[nH]1 ZINC000009086799 526493599 /nfs/dbraw/zinc/49/35/99/526493599.db2.gz ZBNAZKKOMXQDFR-SFHVURJKSA-N 0 0 436.493 3.000 50 30 IGEARN N#Cc1c2c(sc1NC(=O)c1nc(-n3cnnc3)ccc1Br)CCCC2 ZINC000021721199 526533689 /nfs/dbraw/zinc/53/36/89/526533689.db2.gz DYXRUGKERAFRSC-UHFFFAOYSA-N 0 0 429.303 3.489 50 30 IGEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022109298 526663482 /nfs/dbraw/zinc/66/34/82/526663482.db2.gz LYGOBBFQFOEUEO-UHFFFAOYSA-N 0 0 446.547 3.420 50 30 IGEARN N#Cc1cccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 ZINC000012552697 526699768 /nfs/dbraw/zinc/69/97/68/526699768.db2.gz CKWLGPFSHZZURO-UHFFFAOYSA-N 0 0 435.461 3.383 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000104215314 526953221 /nfs/dbraw/zinc/95/32/21/526953221.db2.gz SXWQZMLWKWISBQ-SELCWUDQSA-N 0 0 432.929 3.155 50 30 IGEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Br)cc1 ZINC000018142761 527020333 /nfs/dbraw/zinc/02/03/33/527020333.db2.gz ANWIGLNZZIDWFT-CQSZACIVSA-N 0 0 436.265 3.001 50 30 IGEARN O=C1c2ccccc2C(=O)C(N2CCCCC2)=C1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000095544248 527128863 /nfs/dbraw/zinc/12/88/63/527128863.db2.gz FAMXMLGWWRDVLL-UHFFFAOYSA-N 0 0 430.913 3.395 50 30 IGEARN O=S(=O)(N[C@@H]1CCCC[C@@H]1Sc1nncn1/N=C/c1ccco1)c1ccccc1 ZINC000009494409 527236480 /nfs/dbraw/zinc/23/64/80/527236480.db2.gz GNGGUYSRZRUWKK-UGGMNAPNSA-N 0 0 431.543 3.135 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000013557453 527299838 /nfs/dbraw/zinc/29/98/38/527299838.db2.gz JMYHRIMEWGDJQL-YUMLTWSLSA-N 0 0 440.999 3.241 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1 ZINC000000703003 555543513 /nfs/dbraw/zinc/54/35/13/555543513.db2.gz KCZNLXRLAHXRNL-QFIPXVFZSA-N 0 0 447.491 3.128 50 30 IGEARN COc1cccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)c1OC ZINC000002251176 555762314 /nfs/dbraw/zinc/76/23/14/555762314.db2.gz FKBNKLMGHVQDTA-UVHMKAGCSA-N 0 0 446.511 3.452 50 30 IGEARN C=CCNC(=O)c1cccc(CN(CCN2CCOCC2)Cc2ccc(F)cc2F)c1 ZINC000034670156 555792795 /nfs/dbraw/zinc/79/27/95/555792795.db2.gz UUOAIXJQUPFECK-UHFFFAOYSA-N 0 0 429.511 3.215 50 30 IGEARN O=C(NCCNC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F ZINC000008398859 556165111 /nfs/dbraw/zinc/16/51/11/556165111.db2.gz MLDHOBIMRRAUHZ-UHFFFAOYSA-N 0 0 448.216 3.237 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000009008930 556240578 /nfs/dbraw/zinc/24/05/78/556240578.db2.gz KCZNLXRLAHXRNL-JOCHJYFZSA-N 0 0 447.491 3.128 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000009046532 556243059 /nfs/dbraw/zinc/24/30/59/556243059.db2.gz JBIDFDDWSDLYLT-NRFANRHFSA-N 0 0 441.480 3.414 50 30 IGEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000013801671 556310583 /nfs/dbraw/zinc/31/05/83/556310583.db2.gz HBAFDUZZJBFMKM-ABSDTBQOSA-N 0 0 445.523 3.176 50 30 IGEARN Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1 ZINC000013893624 556327973 /nfs/dbraw/zinc/32/79/73/556327973.db2.gz ZIGBEENSXYZRST-WQLSENKSSA-N 0 0 427.301 3.299 50 30 IGEARN Cc1ccccc1Nc1nc(N=NCc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1 ZINC000013940026 556337634 /nfs/dbraw/zinc/33/76/34/556337634.db2.gz LEVQXSTYMPKXPD-HYARGMPZSA-N 0 0 434.460 3.114 50 30 IGEARN N#Cc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccco5)csc4[nH]3)CC2)cc1 ZINC000022919680 556339097 /nfs/dbraw/zinc/33/90/97/556339097.db2.gz LPSYXIDAVHYTTD-UHFFFAOYSA-N 0 0 431.521 3.434 50 30 IGEARN C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1 ZINC000032829993 556416757 /nfs/dbraw/zinc/41/67/57/556416757.db2.gz VRRLXJHAQKRTNR-ZDUSSCGKSA-N 0 0 439.863 3.448 50 30 IGEARN N#Cc1c(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cn2ccccc12 ZINC000032871597 556466433 /nfs/dbraw/zinc/46/64/33/556466433.db2.gz CVPWTLWZQDMLSR-UHFFFAOYSA-N 0 0 432.908 3.110 50 30 IGEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)c1 ZINC000032885763 556510515 /nfs/dbraw/zinc/51/05/15/556510515.db2.gz IQFJIMZZMUZGPY-UHFFFAOYSA-N 0 0 430.869 3.264 50 30 IGEARN O=C([N-]S(=O)(=O)Oc1ccccc1Br)OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015319815 556519760 /nfs/dbraw/zinc/51/97/60/556519760.db2.gz JCOJNBDHDJSWCY-ZFWWWQNUSA-N 0 0 447.351 3.268 50 30 IGEARN C=CCn1c(SCc2nc3ccccc3n2C(F)F)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032901657 556537183 /nfs/dbraw/zinc/53/71/83/556537183.db2.gz OUXSSMCSFMVLCR-GFCCVEGCSA-N 0 0 439.513 3.403 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000033936473 556569969 /nfs/dbraw/zinc/56/99/69/556569969.db2.gz FYFMUFLWXPWPAH-YHBQJITHSA-N 0 0 445.487 3.018 50 30 IGEARN CCCC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100551794 556580151 /nfs/dbraw/zinc/58/01/51/556580151.db2.gz KSGCMLZHFUWZOE-OAQYLSRUSA-N 0 0 431.529 3.247 50 30 IGEARN COc1ccccc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCc1c(C)nn(C)c1C ZINC000032972505 556591004 /nfs/dbraw/zinc/59/10/04/556591004.db2.gz XELHAXMJWJTFJJ-UHFFFAOYSA-N 0 0 448.527 3.402 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016736481 556633661 /nfs/dbraw/zinc/63/36/61/556633661.db2.gz YYLPWMUFBYLOJC-LJQANCHMSA-N 0 0 444.415 3.357 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011851615 556661372 /nfs/dbraw/zinc/66/13/72/556661372.db2.gz MYVPJDXQLOMBHD-DVCONVQISA-N 0 0 449.529 3.172 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000011914286 556673678 /nfs/dbraw/zinc/67/36/78/556673678.db2.gz XXJXEZYAVZKITL-PKOBYXMFSA-N 0 0 445.924 3.414 50 30 IGEARN N#Cc1cccc(NC(=O)COC(=O)[C@H]2CCCN(c3ncccc3C(F)(F)F)C2)c1 ZINC000032933273 556676584 /nfs/dbraw/zinc/67/65/84/556676584.db2.gz VAWZUGJMAIHIKG-HNNXBMFYSA-N 0 0 432.402 3.370 50 30 IGEARN O=C1c2ccccc2C(N2CCOCC2)=C1CC1=C(N2CCOCC2)c2ccccc2C1=O ZINC000226760636 556685404 /nfs/dbraw/zinc/68/54/04/556685404.db2.gz PBQUXMNBCCMIKS-UHFFFAOYSA-N 0 0 442.515 3.256 50 30 IGEARN N#Cc1ccc(NC(=O)CNc2cc(N3CCCS3(=O)=O)ccc2Cl)cc1Cl ZINC000072312428 556687682 /nfs/dbraw/zinc/68/76/82/556687682.db2.gz CAWZNJVJJUFJMI-UHFFFAOYSA-N 0 0 439.324 3.456 50 30 IGEARN C[C@H]1CN(c2oc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@H](C)O1 ZINC000013776961 556730982 /nfs/dbraw/zinc/73/09/82/556730982.db2.gz VCIOUIBIKXBBGT-KCMKAYGJSA-N 0 0 430.511 3.154 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000019635724 556835065 /nfs/dbraw/zinc/83/50/65/556835065.db2.gz BBITWUKVYYEZGN-KHDYIWLOSA-N 0 0 442.468 3.159 50 30 IGEARN O=C1CS/C(=N/c2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)N1C[C@H]1CCCO1 ZINC000019644408 556839201 /nfs/dbraw/zinc/83/92/01/556839201.db2.gz FMSCZZLRDRPWAU-CPPSAXRGSA-N 0 0 446.401 3.369 50 30 IGEARN CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)cc21 ZINC000033129765 556868890 /nfs/dbraw/zinc/86/88/90/556868890.db2.gz QLRXSGBHRXMUPM-UHFFFAOYSA-N 0 0 438.553 3.079 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000019883464 556937656 /nfs/dbraw/zinc/93/76/56/556937656.db2.gz HLADABTVGRKILI-HXUWFJFHSA-N 0 0 441.915 3.036 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc(F)cc1 ZINC000019883899 556937955 /nfs/dbraw/zinc/93/79/55/556937955.db2.gz HFVVTKOTNKTJRD-IBGZPJMESA-N 0 0 430.501 3.188 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000020172030 556994840 /nfs/dbraw/zinc/99/48/40/556994840.db2.gz DYIHZWVQRQSWPO-CZQLGGELSA-N 0 0 438.549 3.448 50 30 IGEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020263636 557004097 /nfs/dbraw/zinc/00/40/97/557004097.db2.gz SVNDIBLPTQOALQ-HSZRJFAPSA-N 0 0 448.519 3.162 50 30 IGEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(Cc2cccc(F)c2)CC1 ZINC000046021956 557021637 /nfs/dbraw/zinc/02/16/37/557021637.db2.gz WCNZCJULGADGIE-UHFFFAOYSA-N 0 0 442.535 3.345 50 30 IGEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCO3)c1 ZINC000046128619 557039335 /nfs/dbraw/zinc/03/93/35/557039335.db2.gz IAIJSTGZODBDPB-UHFFFAOYSA-N 0 0 431.452 3.167 50 30 IGEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCCOc2ccc(Cl)cc2Cl)cc1 ZINC000023292787 557082352 /nfs/dbraw/zinc/08/23/52/557082352.db2.gz PSXBISXWZYOJJR-UHFFFAOYSA-N 0 0 443.308 3.421 50 30 IGEARN Cc1ccc2c(c1)N(Cc1cccc(C#N)c1)N=C(C(=O)N1CCCCCC1)S2(=O)=O ZINC000049402718 557098307 /nfs/dbraw/zinc/09/83/07/557098307.db2.gz RADHUYDTQSUDPN-UHFFFAOYSA-N 0 0 436.537 3.377 50 30 IGEARN N#CCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 ZINC000023817704 557118025 /nfs/dbraw/zinc/11/80/25/557118025.db2.gz QIZVTHWVGKXPNI-UHFFFAOYSA-N 0 0 447.358 3.321 50 30 IGEARN CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4ccccn4c3=O)n2C(C)C)cc1 ZINC000017779175 557118983 /nfs/dbraw/zinc/11/89/83/557118983.db2.gz GJFYUDZREHIPSJ-SZXQPVLSSA-N 0 0 427.464 3.242 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1 ZINC000000703028 557138641 /nfs/dbraw/zinc/13/86/41/557138641.db2.gz DLMAZBSGNLWFRS-JOCHJYFZSA-N 0 0 448.475 3.049 50 30 IGEARN COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cn3ccccc3c2C#N)C(C)C)c1 ZINC000011456158 557150775 /nfs/dbraw/zinc/15/07/75/557150775.db2.gz VDPTYGJZIGJJMP-QFIPXVFZSA-N 0 0 435.480 3.326 50 30 IGEARN Cc1[nH]c2ccccc2c1CCNC(c1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000016957053 557158398 /nfs/dbraw/zinc/15/83/98/557158398.db2.gz BJJQBRQLPBBYKU-QLYXXIJNSA-N 0 0 434.471 3.314 50 30 IGEARN CCOC(=O)c1cc(C(C)(C)C)n(C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1 ZINC000023304787 557163004 /nfs/dbraw/zinc/16/30/04/557163004.db2.gz IQWNHOIPMYTLHV-UHFFFAOYSA-N 0 0 444.557 3.255 50 30 IGEARN C#CCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000100875372 557197243 /nfs/dbraw/zinc/19/72/43/557197243.db2.gz JYSTURXOULUMFY-LNVKXUELSA-N 0 0 443.525 3.001 50 30 IGEARN O=C(OCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000100897351 557199318 /nfs/dbraw/zinc/19/93/18/557199318.db2.gz DYECZQZWIJOQRO-UHFFFAOYSA-N 0 0 438.443 3.126 50 30 IGEARN COc1cc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C ZINC000000804421 557224296 /nfs/dbraw/zinc/22/42/96/557224296.db2.gz ZBGQVPAFBNNKIG-QGZVFWFLSA-N 0 0 425.485 3.060 50 30 IGEARN C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)nc(C)n2[C@@H]1CCS(=O)(=O)C1 ZINC000072301646 557226290 /nfs/dbraw/zinc/22/62/90/557226290.db2.gz MSFDIDKYSUSXRF-HXUWFJFHSA-N 0 0 439.512 3.119 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cc(C)ccc2OC)cc1 ZINC000100129452 557241712 /nfs/dbraw/zinc/24/17/12/557241712.db2.gz XSSVIMXSBSPSIY-SJLPKXTDSA-N 0 0 434.492 3.488 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000100563745 557264822 /nfs/dbraw/zinc/26/48/22/557264822.db2.gz LMXCPZZQHUDSOT-GOSISDBHSA-N 0 0 427.482 3.086 50 30 IGEARN Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(S(=O)(=O)/N=C3/CCCN3C)cc1)C2 ZINC000102787665 557308383 /nfs/dbraw/zinc/30/83/83/557308383.db2.gz RYDWMAMJKQFFPE-IGTQYIEMSA-N 0 0 429.567 3.463 50 30 IGEARN C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000002869330 557313028 /nfs/dbraw/zinc/31/30/28/557313028.db2.gz YAONJPLCXWZEIH-UHFFFAOYSA-N 0 0 437.525 3.385 50 30 IGEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000102492031 557335383 /nfs/dbraw/zinc/33/53/83/557335383.db2.gz MYQRFWUGYYMWCH-HFEWCJDKSA-N 0 0 441.491 3.351 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102523146 557352951 /nfs/dbraw/zinc/35/29/51/557352951.db2.gz KYBMHEVYHJIAHK-WOOAAIBNSA-N 0 0 431.872 3.425 50 30 IGEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102644121 557363673 /nfs/dbraw/zinc/36/36/73/557363673.db2.gz AOBVSKMORSBCRR-FCQICNGXSA-N 0 0 427.478 3.135 50 30 IGEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C ZINC000102705865 557366457 /nfs/dbraw/zinc/36/64/57/557366457.db2.gz AAESNHZKGVRPQQ-NHFXJNLRSA-N 0 0 429.469 3.127 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000102711964 557373985 /nfs/dbraw/zinc/37/39/85/557373985.db2.gz YIVKTDFKESXFNS-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC ZINC000102799100 557389348 /nfs/dbraw/zinc/38/93/48/557389348.db2.gz JWHNWBDRFLJBQY-JBCNATCCSA-N 0 0 441.480 3.089 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000102860213 557399829 /nfs/dbraw/zinc/39/98/29/557399829.db2.gz IFDRHFYLIBNJFH-WOOAAIBNSA-N 0 0 430.888 3.077 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1 ZINC000102878262 557407016 /nfs/dbraw/zinc/40/70/16/557407016.db2.gz XMRWTHNNENZMMC-JBCNATCCSA-N 0 0 440.927 3.402 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102878248 557407078 /nfs/dbraw/zinc/40/70/78/557407078.db2.gz OESUMHLNCKGKKW-YDJIHCHBSA-N 0 0 441.480 3.089 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@H](C)O ZINC000105003391 557470241 /nfs/dbraw/zinc/47/02/41/557470241.db2.gz QSJAYEPDGWRSRI-PKOBYXMFSA-N 0 0 430.570 3.130 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@H](C)O ZINC000105001899 557470342 /nfs/dbraw/zinc/47/03/42/557470342.db2.gz UTQCNNGVFXOXKJ-LAUBAEHRSA-N 0 0 430.570 3.130 50 30 IGEARN O=C1CCCN1CCC[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000105697135 557510317 /nfs/dbraw/zinc/51/03/17/557510317.db2.gz HZEZWYQAOWVDBU-KSEXSDGBSA-N 0 0 437.447 3.226 50 30 IGEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)cc1 ZINC000045939634 557548587 /nfs/dbraw/zinc/54/85/87/557548587.db2.gz SHEIZFWZHANDTR-UHFFFAOYSA-N 0 0 446.463 3.385 50 30 IGEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)C(=O)NC1=S ZINC000002996536 557689327 /nfs/dbraw/zinc/68/93/27/557689327.db2.gz KEXWRYWLHSEUFD-GZTJUZNOSA-N 0 0 426.469 3.226 50 30 IGEARN CCN(C[C@H](C)C#N)C(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1OC ZINC000225726333 557769328 /nfs/dbraw/zinc/76/93/28/557769328.db2.gz RTMPXWHONZJNMH-UYAOXDASSA-N 0 0 444.576 3.297 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2cccnc2-n2cccn2)CC1 ZINC000025012658 557831874 /nfs/dbraw/zinc/83/18/74/557831874.db2.gz JVBZFSYFQFAADP-UHFFFAOYSA-N 0 0 429.440 3.242 50 30 IGEARN O=C1Nc2ccc(S(=O)(=O)ON3C(=O)c4cccc5cccc(c54)C3=O)c3cccc1c23 ZINC000002987603 557841481 /nfs/dbraw/zinc/84/14/81/557841481.db2.gz RJQDULNVFJVKKH-UHFFFAOYSA-N 0 0 444.424 3.475 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1 ZINC000239165161 557842993 /nfs/dbraw/zinc/84/29/93/557842993.db2.gz NOVYKYZGGOZTSQ-ORPRQENYSA-N 0 0 427.497 3.260 50 30 IGEARN C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 ZINC000008665999 562960463 /nfs/dbraw/zinc/96/04/63/562960463.db2.gz SFSCTTGFZCHITL-MHWRWJLKSA-N 0 0 429.270 3.251 50 30 IGEARN COc1ccc(NS(=O)(=O)c2cccc(N3CC(=O)C(c4ccccc4)=C3N)c2)cc1 ZINC000008685604 562962560 /nfs/dbraw/zinc/96/25/60/562962560.db2.gz QIFWLYCXWQOAQE-UHFFFAOYSA-N 0 0 435.505 3.213 50 30 IGEARN COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000008971878 562966426 /nfs/dbraw/zinc/96/64/26/562966426.db2.gz YXURCQSWPOBDNR-WLSHBCHJSA-N 0 0 436.599 3.263 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009487718 562971854 /nfs/dbraw/zinc/97/18/54/562971854.db2.gz DSIZOJWDUWMTSQ-RXUIDFICSA-N 0 0 442.562 3.123 50 30 IGEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C#N)c3)c12 ZINC000009873141 562977676 /nfs/dbraw/zinc/97/76/76/562977676.db2.gz QRAKEBHLLAMHTC-KRWDZBQOSA-N 0 0 435.509 3.101 50 30 IGEARN Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)C2)cc1 ZINC000025081345 568635693 /nfs/dbraw/zinc/63/56/93/568635693.db2.gz XHZPNCXAAQQZOG-RUZDIDTESA-N 0 0 444.579 3.453 50 30 IGEARN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)C(=CC[C@H]4C4=CC(=O)OC4)[C@H]3CC[C@@]2(O)C1 ZINC000257349153 568731117 /nfs/dbraw/zinc/73/11/17/568731117.db2.gz LWJKEWQLUWXOGC-YNIIPUDGSA-N 0 0 428.525 3.274 50 30 IGEARN CCCCN1C(C(C)=O)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O ZINC000015669421 568801980 /nfs/dbraw/zinc/80/19/80/568801980.db2.gz PIGNKFWMKIUMBO-UHFFFAOYSA-N 0 0 429.494 3.371 50 30 IGEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)C1 ZINC000009329148 568818604 /nfs/dbraw/zinc/81/86/04/568818604.db2.gz UXJNJPMHQYWPPK-INIZCTEOSA-N 0 0 441.915 3.321 50 30 IGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=S ZINC000015319032 568828228 /nfs/dbraw/zinc/82/82/28/568828228.db2.gz OXEVLPZQCDYGPP-FQEVSTJZSA-N 0 0 439.537 3.216 50 30 IGEARN C=CCN1C(=O)[C@](NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000019939445 568855539 /nfs/dbraw/zinc/85/55/39/568855539.db2.gz BVOXNPHADMEHAO-IBGZPJMESA-N 0 0 437.443 3.007 50 30 IGEARN C=CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000033330381 568866446 /nfs/dbraw/zinc/86/64/46/568866446.db2.gz REWCKHLUIBAHJE-FOWTUZBSSA-N 0 0 426.567 3.380 50 30 IGEARN CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)C1 ZINC000026468212 568877802 /nfs/dbraw/zinc/87/78/02/568877802.db2.gz FPZBOXNKMUJSGV-IBGZPJMESA-N 0 0 440.519 3.378 50 30 IGEARN C[C@@H](NC(=O)CN(C)S(=O)(=O)Cc1ccccc1C#N)C12CC3CC(CC(C3)C1)C2 ZINC000013000214 568898066 /nfs/dbraw/zinc/89/80/66/568898066.db2.gz NBSRJDOHFMDWGO-DNBYOKIBSA-N 0 0 429.586 3.041 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000006445615 568907389 /nfs/dbraw/zinc/90/73/89/568907389.db2.gz OCRBKVPXMNDJIJ-JBCNATCCSA-N 0 0 442.462 3.109 50 30 IGEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000064473560 568930579 /nfs/dbraw/zinc/93/05/79/568930579.db2.gz BBVSDDMCVIKZPA-UHFFFAOYSA-N 0 0 444.491 3.377 50 30 IGEARN Cn1nc(-c2nc(-c3ccccc3F)no2)c2c1CCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000064566183 568933014 /nfs/dbraw/zinc/93/30/14/568933014.db2.gz AERCQJLNIRROJU-UHFFFAOYSA-N 0 0 428.427 3.346 50 30 IGEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCCO)/C(=N/c3ccccc3)S2)cc1 ZINC000006601179 568936379 /nfs/dbraw/zinc/93/63/79/568936379.db2.gz XMQNXVPTWNYXGN-COPMAWBXSA-N 0 0 427.526 3.428 50 30 IGEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000064930245 568988660 /nfs/dbraw/zinc/98/86/60/568988660.db2.gz OTDZYQCVVKLKCP-INIZCTEOSA-N 0 0 447.476 3.368 50 30 IGEARN N#Cc1ccc(-n2cnc(-c3nnc(SCC(=O)NCc4ccc(F)cc4)o3)c2)cc1 ZINC000065132317 569109780 /nfs/dbraw/zinc/10/97/80/569109780.db2.gz FDXDHZLUSDMZSO-UHFFFAOYSA-N 0 0 434.456 3.342 50 30 IGEARN Cc1ccc(Sc2nccn3c2nn(CC(=O)Nc2ccc(C#N)cc2)c3=O)c(C)c1 ZINC000065151012 569111563 /nfs/dbraw/zinc/11/15/63/569111563.db2.gz CZTIJKHMKPSDCZ-UHFFFAOYSA-N 0 0 430.493 3.169 50 30 IGEARN CC(C)N1c2ccc(C(=O)N3CCN(CCC#N)CC3)cc2Sc2ncccc2C1=O ZINC000065241445 569121001 /nfs/dbraw/zinc/12/10/01/569121001.db2.gz CGKRUKTXJYHWBJ-UHFFFAOYSA-N 0 0 435.553 3.273 50 30 IGEARN C[C@H](C(=O)Nc1ccccc1C#N)N1C(=O)N[C@@](C)(c2ccccc2Br)C1=O ZINC000009883535 569150104 /nfs/dbraw/zinc/15/01/04/569150104.db2.gz ORGOIOFCEWFSKM-ODXCJYRJSA-N 0 0 441.285 3.115 50 30 IGEARN COC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C ZINC000013953861 569157448 /nfs/dbraw/zinc/15/74/48/569157448.db2.gz ZUENFJOFDSXRKF-UHFFFAOYSA-N 0 0 425.278 3.401 50 30 IGEARN C=CCc1cc(OC)cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1O ZINC000089614411 569159819 /nfs/dbraw/zinc/15/98/19/569159819.db2.gz XXRVBSRDTBVQMG-UHFFFAOYSA-N 0 0 430.570 3.253 50 30 IGEARN COc1ccc(-n2c(O)cc(SC(N)=NN=Cc3c(O)ccc4ccccc43)c2O)cc1 ZINC000002071367 569176994 /nfs/dbraw/zinc/17/69/94/569176994.db2.gz KMEIVOPVFJBMTG-FQEVSTJZSA-N 0 0 448.504 3.268 50 30 IGEARN O=C(CON=Cc1cccc(OCc2ccncc2)c1)Nc1ccc(N2CCOCC2)cc1 ZINC000252452344 569184170 /nfs/dbraw/zinc/18/41/70/569184170.db2.gz DDBBWQDZVBLRSE-UHFFFAOYSA-N 0 0 446.507 3.486 50 30 IGEARN COC(=O)[C@]12O[C@]13C[C@@H](c1cn(Cc4ccccc4)c4ccccc14)N(C)C[C@@]3(C)OC2=O ZINC000252629937 569203906 /nfs/dbraw/zinc/20/39/06/569203906.db2.gz UQNWCSVKAOWFCG-XDWXJERXSA-N 0 0 446.503 3.063 50 30 IGEARN C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@H](C)O1 ZINC000002333728 569274028 /nfs/dbraw/zinc/27/40/28/569274028.db2.gz VCIOUIBIKXBBGT-MKYVSNJXSA-N 0 0 430.511 3.154 50 30 IGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccc(Br)o1 ZINC000009127528 569293873 /nfs/dbraw/zinc/29/38/73/569293873.db2.gz DTCADSRUWSSAKT-GQCTYLIASA-N 0 0 425.260 3.491 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c1C#N ZINC000013076221 569308755 /nfs/dbraw/zinc/30/87/55/569308755.db2.gz GHAQDDMLVZHBSS-JWTNVVGKSA-N 0 0 437.496 3.495 50 30 IGEARN CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O ZINC000095405518 569364476 /nfs/dbraw/zinc/36/44/76/569364476.db2.gz CSRSMTDELGWOEQ-KSFYIVLOSA-N 0 0 430.480 3.203 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2C1 ZINC000002503834 569406103 /nfs/dbraw/zinc/40/61/03/569406103.db2.gz SMWVYBIAFBLHGU-AWEZNQCLSA-N 0 0 445.566 3.018 50 30 IGEARN CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)C1 ZINC000028637171 569415876 /nfs/dbraw/zinc/41/58/76/569415876.db2.gz DLLJYCBQELJKHF-QGZVFWFLSA-N 0 0 426.492 3.319 50 30 IGEARN C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000003445769 569451387 /nfs/dbraw/zinc/45/13/87/569451387.db2.gz CHXMJHSFLTUQJY-UHFFFAOYSA-N 0 0 442.566 3.379 50 30 IGEARN CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NCCSCc2ccccc2C#N)C1 ZINC000058329741 569453085 /nfs/dbraw/zinc/45/30/85/569453085.db2.gz MSUPGORPQYKUSA-OAQYLSRUSA-N 0 0 436.537 3.106 50 30 IGEARN Cc1c(NC(=O)CSc2nc3ccccc3n2CCC#N)c(=O)n(-c2ccccc2)n1C ZINC000008707477 569470642 /nfs/dbraw/zinc/47/06/42/569470642.db2.gz MGJAAEFYEOGVMW-UHFFFAOYSA-N 0 0 446.536 3.479 50 30 IGEARN CC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2C1=O ZINC000008735067 569472557 /nfs/dbraw/zinc/47/25/57/569472557.db2.gz JWBBNTGVFNWFDP-HNNXBMFYSA-N 0 0 433.464 3.384 50 30 IGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000008817407 569476875 /nfs/dbraw/zinc/47/68/75/569476875.db2.gz ATIMNFIFILKGQM-SELCWUDQSA-N 0 0 429.314 3.432 50 30 IGEARN CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)N(C)Cc1ccccc1 ZINC000040061730 569484849 /nfs/dbraw/zinc/48/48/49/569484849.db2.gz IRLDTLCOVBLSFG-UHFFFAOYSA-N 0 0 425.304 3.475 50 30 IGEARN COc1ccc(CNc2nnc(SCc3cc(=O)n4ncc(C#N)c4[nH]3)s2)cc1 ZINC000040127807 569489752 /nfs/dbraw/zinc/48/97/52/569489752.db2.gz OWTFJAYQMWTFED-UHFFFAOYSA-N 0 0 425.499 3.071 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290044 569519701 /nfs/dbraw/zinc/51/97/01/569519701.db2.gz MVQXXBOPOJNMCC-UHFFFAOYSA-N 0 0 444.542 3.395 50 30 IGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309657 569521655 /nfs/dbraw/zinc/52/16/55/569521655.db2.gz ISENVSQBVQMUBI-LSDAEQDQSA-N 0 0 426.869 3.370 50 30 IGEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009353669 569524920 /nfs/dbraw/zinc/52/49/20/569524920.db2.gz MNCYELKXKVYGLX-AYWGPLOBSA-N 0 0 434.536 3.311 50 30 IGEARN C[C@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C#N)c2C1 ZINC000009354711 569525121 /nfs/dbraw/zinc/52/51/21/569525121.db2.gz OQTRNWLULIUOLG-AWEZNQCLSA-N 0 0 445.566 3.018 50 30 IGEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000009383635 569528380 /nfs/dbraw/zinc/52/83/80/569528380.db2.gz UWUPQDRXUCGASN-UBCQOEOESA-N 0 0 436.477 3.233 50 30 IGEARN COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1 ZINC000009436011 569534919 /nfs/dbraw/zinc/53/49/19/569534919.db2.gz AALMZVVDWXHCNH-GOSISDBHSA-N 0 0 435.528 3.075 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009450323 569536296 /nfs/dbraw/zinc/53/62/96/569536296.db2.gz UCIHICJJPQJHLX-PFANNTFUSA-N 0 0 426.972 3.246 50 30 IGEARN Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2N)c(C)c1 ZINC000009465136 569537824 /nfs/dbraw/zinc/53/78/24/569537824.db2.gz MYOMUMUSGHILSG-UHFFFAOYSA-N 0 0 442.932 3.444 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 ZINC000009471246 569538927 /nfs/dbraw/zinc/53/89/27/569538927.db2.gz MCZFEYGYCKFITL-LJQANCHMSA-N 0 0 429.856 3.336 50 30 IGEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1cccnc1 ZINC000009478217 569539320 /nfs/dbraw/zinc/53/93/20/569539320.db2.gz LPVXUGKUINBGQN-HNNXBMFYSA-N 0 0 434.525 3.382 50 30 IGEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccccc1C#N ZINC000009507304 569542044 /nfs/dbraw/zinc/54/20/44/569542044.db2.gz BCOYGBGUSUHKPV-UHFFFAOYSA-N 0 0 443.525 3.149 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000009510439 569542728 /nfs/dbraw/zinc/54/27/28/569542728.db2.gz JUCAMDKLPFKXHE-MCYOWCNASA-N 0 0 426.972 3.246 50 30 IGEARN C[C@H](C(=O)Nc1sccc1C#N)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009578747 569548383 /nfs/dbraw/zinc/54/83/83/569548383.db2.gz WJTSCJCKWUWIIV-CYBMUJFWSA-N 0 0 426.498 3.026 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1)C1CC1 ZINC000009579786 569548596 /nfs/dbraw/zinc/54/85/96/569548596.db2.gz PPKUJTPEJZWDCA-ZPTLURPKSA-N 0 0 428.535 3.490 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000009660440 569556829 /nfs/dbraw/zinc/55/68/29/569556829.db2.gz ZCINMAGDZWRGJF-QKKBWIMNSA-N 0 0 433.468 3.115 50 30 IGEARN Cn1c2nc(Oc3ccc(C(C)(C)C)cc3)n(Cc3ccc(C#N)cc3)c2c(=O)n(C)c1=O ZINC000009679664 569559874 /nfs/dbraw/zinc/55/98/74/569559874.db2.gz QQKMLPXZQTVOCA-UHFFFAOYSA-N 0 0 443.507 3.443 50 30 IGEARN C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1C1CCCCC1 ZINC000009884588 569572721 /nfs/dbraw/zinc/57/27/21/569572721.db2.gz GQXMPMDLOIBJBE-UHFFFAOYSA-N 0 0 443.573 3.182 50 30 IGEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2n[nH]c(=O)c3ccccc32)cc1OC ZINC000009986663 569576726 /nfs/dbraw/zinc/57/67/26/569576726.db2.gz ZSPRNHDHQYWFMC-SFHVURJKSA-N 0 0 449.507 3.318 50 30 IGEARN CCOCCCNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 ZINC000010469762 569582536 /nfs/dbraw/zinc/58/25/36/569582536.db2.gz OBHNJOYFUVIZSO-UHFFFAOYSA-N 0 0 436.537 3.169 50 30 IGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000102708989 123643352 /nfs/dbraw/zinc/64/33/52/123643352.db2.gz CBXLRCGACMNZQR-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Cl)cc2)CC1)N1CCCCC1 ZINC000006059938 132275947 /nfs/dbraw/zinc/27/59/47/132275947.db2.gz FVDSBZKYCLKCDM-LFVJCYFKSA-N 0 0 447.992 3.066 50 30 IGEARN CC(C)Cc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000006764201 132278660 /nfs/dbraw/zinc/27/86/60/132278660.db2.gz UQJAMSPUGOSBRO-UHFFFAOYSA-N 0 0 431.584 3.079 50 30 IGEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000008974663 518552271 /nfs/dbraw/zinc/55/22/71/518552271.db2.gz MGTNOYDBZMEPFS-XYBFLQDLSA-N 0 0 436.477 3.233 50 30 IGEARN C=C(C)CN(CC)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000020888245 518594066 /nfs/dbraw/zinc/59/40/66/518594066.db2.gz NWEBWLSIYAZDDQ-UHFFFAOYSA-N 0 0 442.537 3.019 50 30 IGEARN C=C(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(=S)s1 ZINC000012853343 518625884 /nfs/dbraw/zinc/62/58/84/518625884.db2.gz LMDGYHBGNHHGMJ-UHFFFAOYSA-N 0 0 442.657 3.306 50 30 IGEARN C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000009243051 518637137 /nfs/dbraw/zinc/63/71/37/518637137.db2.gz YJAVOVSZSFJKKQ-UHFFFAOYSA-N 0 0 429.480 3.417 50 30 IGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 ZINC000014889132 518688901 /nfs/dbraw/zinc/68/89/01/518688901.db2.gz UQERHUHPDSYXPP-SBUREZEXSA-N 0 0 432.536 3.194 50 30 IGEARN C=CCC[C@@H](O)CN(C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1 ZINC000036207755 518713208 /nfs/dbraw/zinc/71/32/08/518713208.db2.gz SUTXJNXPNSFBHV-OAHLLOKOSA-N 0 0 429.542 3.428 50 30 IGEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(C)cc1 ZINC000012654714 518797877 /nfs/dbraw/zinc/79/78/77/518797877.db2.gz JIKWAPULUVWYQL-UHFFFAOYSA-N 0 0 429.498 3.439 50 30 IGEARN C=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COc1ccccc1 ZINC000036159423 518800580 /nfs/dbraw/zinc/80/05/80/518800580.db2.gz SQTXOHKJSBOFLH-MRXNPFEDSA-N 0 0 425.554 3.291 50 30 IGEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1)S(C)(=O)=O ZINC000010060239 518809599 /nfs/dbraw/zinc/80/95/99/518809599.db2.gz RFLGNQAYAJTIOU-UHFFFAOYSA-N 0 0 429.542 3.277 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)C(C)(C)C)[C@H]2C1=O ZINC000248259857 518847943 /nfs/dbraw/zinc/84/79/43/518847943.db2.gz MDZHGXRGYUZIAU-OWSLCNJRSA-N 0 0 443.341 3.436 50 30 IGEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@H](c2cc(OC)ccc2OC)NC1=O ZINC000035834645 518856340 /nfs/dbraw/zinc/85/63/40/518856340.db2.gz DCWAMTBSDLUSHK-QFIPXVFZSA-N 0 0 437.471 3.392 50 30 IGEARN C=CCNC(=O)CCc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O ZINC000021807361 518885598 /nfs/dbraw/zinc/88/55/98/518885598.db2.gz USFIDRYRZQYGOQ-UHFFFAOYSA-N 0 0 427.508 3.150 50 30 IGEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)c1 ZINC000058166349 518957349 /nfs/dbraw/zinc/95/73/49/518957349.db2.gz PVPRWQKUXQCXGQ-UHFFFAOYSA-N 0 0 447.944 3.293 50 30 IGEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000101314028 519059172 /nfs/dbraw/zinc/05/91/72/519059172.db2.gz CBFURERUSAOGSM-AYWGPLOBSA-N 0 0 448.519 3.005 50 30 IGEARN C=CCn1c(CN(C)Cc2cc(OC)c(OC)c(OC)c2)nnc1SC[C@H]1CCCO1 ZINC000055167276 519178465 /nfs/dbraw/zinc/17/84/65/519178465.db2.gz YTGVLQGJDOHKBO-QGZVFWFLSA-N 0 0 448.589 3.393 50 30 IGEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1ccncc1 ZINC000013118144 519203691 /nfs/dbraw/zinc/20/36/91/519203691.db2.gz SLAFOAJGZKVXFS-HNNXBMFYSA-N 0 0 434.525 3.382 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc2c(c1)OCO2 ZINC000012843487 519254061 /nfs/dbraw/zinc/25/40/61/519254061.db2.gz ZVOXZBSQIIRLGY-JTQLQIEISA-N 0 0 430.515 3.139 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc2sccc2c1=O ZINC000012556975 519257817 /nfs/dbraw/zinc/25/78/17/519257817.db2.gz MJGIJWCNDRASNT-GFCCVEGCSA-N 0 0 449.579 3.379 50 30 IGEARN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000048356124 519687433 /nfs/dbraw/zinc/68/74/33/519687433.db2.gz YRUMYSHRDKVNMH-NRFANRHFSA-N 0 0 427.426 3.402 50 30 IGEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=S)Nc3cccc(Cl)c3)CC2)C(=O)C1 ZINC000100566981 520252313 /nfs/dbraw/zinc/25/23/13/520252313.db2.gz LATXXLADNQRORC-UHFFFAOYSA-N 0 0 449.020 3.086 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1OC ZINC000012413014 521090087 /nfs/dbraw/zinc/09/00/87/521090087.db2.gz MWLRCCCTLRNUCD-STSQHVNTSA-N 0 0 449.503 3.497 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1cc(OC)ccc1OC ZINC000001432351 521090244 /nfs/dbraw/zinc/09/02/44/521090244.db2.gz NASZFCZDPGXVOD-MCFFVMPBSA-N 0 0 439.464 3.090 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000012413008 521090308 /nfs/dbraw/zinc/09/03/08/521090308.db2.gz DFYBWVUGWKTAML-MDOVXXIYSA-N 0 0 440.477 3.450 50 30 IGEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)c1 ZINC000012632079 521395298 /nfs/dbraw/zinc/39/52/98/521395298.db2.gz WQZLOAKXWDFVOE-LWVPEANGSA-N 0 0 441.509 3.462 50 30 IGEARN COC(=O)c1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1OC ZINC000000628470 521914195 /nfs/dbraw/zinc/91/41/95/521914195.db2.gz VBLNGSKADCZOBU-FQEVSTJZSA-N 0 0 443.496 3.267 50 30 IGEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc(F)c1 ZINC000000657909 521990779 /nfs/dbraw/zinc/99/07/79/521990779.db2.gz DJQOIXAVSZVAOP-OEAKJJBVSA-N 0 0 428.441 3.366 50 30 IGEARN CN(CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000012890350 522452499 /nfs/dbraw/zinc/45/24/99/522452499.db2.gz ZPZQCFAMSSKOKK-DEOSSOPVSA-N 0 0 445.544 3.353 50 30 IGEARN COC(=O)C(=C(C)N)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000104667651 522739549 /nfs/dbraw/zinc/73/95/49/522739549.db2.gz GVKGNYGUVDZEKM-QGOAFFKASA-N 0 0 426.473 3.140 50 30 IGEARN COc1cc2nc(CSc3nnc(-c4ccccc4)o3)n(CC#N)c(=O)c2cc1OC ZINC000003305871 523066456 /nfs/dbraw/zinc/06/64/56/523066456.db2.gz DGDBHRARRTWYPR-UHFFFAOYSA-N 0 0 435.465 3.280 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102799981 523274400 /nfs/dbraw/zinc/27/44/00/523274400.db2.gz CAZYVAVFRVDUDW-LFVOPCPISA-N 0 0 426.425 3.062 50 30 IGEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1OC ZINC000012418734 523407772 /nfs/dbraw/zinc/40/77/72/523407772.db2.gz BKUMAGDBWPNILF-SOFGYWHQSA-N 0 0 434.452 3.289 50 30 IGEARN COc1ccc(C=C2SC(=O)N=C2Nc2ccc3c(c2)OCO3)cc1OCC(N)=O ZINC000072401169 523429381 /nfs/dbraw/zinc/42/93/81/523429381.db2.gz RTABILRXPSZVQM-IDUWFGFVSA-N 0 0 427.438 3.020 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccs1 ZINC000013483024 523667308 /nfs/dbraw/zinc/66/73/08/523667308.db2.gz OPNOQFNEPIKROC-VOWSPCBNSA-N 0 0 447.553 3.329 50 30 IGEARN CCc1cc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000012547443 523794815 /nfs/dbraw/zinc/79/48/15/523794815.db2.gz NOHQLRVPWRDERS-XMMPIXPASA-N 0 0 438.535 3.270 50 30 IGEARN COc1ccc(CCc2nnc(NC(=O)[C@H](C)N3Cc4ccccc4C3=O)[nH]2)cc1OC ZINC000095473275 523984564 /nfs/dbraw/zinc/98/45/64/523984564.db2.gz VLRXCZQXIIEXKU-AWEZNQCLSA-N 0 0 435.484 3.240 50 30 IGEARN COC(=O)[C@]1(C#N)[C@H]2C=Cc3cc(OC)ccc3N2[C@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009019521 524006946 /nfs/dbraw/zinc/00/69/46/524006946.db2.gz FROGISDDCMUVBR-GBEXAXCTSA-N 0 0 447.447 3.243 50 30 IGEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1 ZINC000012628380 524081454 /nfs/dbraw/zinc/08/14/54/524081454.db2.gz YDRAGTCMYREUKT-NWIBBQCFSA-N 0 0 445.516 3.153 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1 ZINC000013687988 524297078 /nfs/dbraw/zinc/29/70/78/524297078.db2.gz YVKNJUDRXZEDRV-HXUWFJFHSA-N 0 0 436.443 3.094 50 30 IGEARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1Cl ZINC000012887286 524471879 /nfs/dbraw/zinc/47/18/79/524471879.db2.gz KHCFEZVIHJNWFZ-UHFFFAOYSA-N 0 0 433.917 3.260 50 30 IGEARN Cc1ccc(CNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)cc1 ZINC000021354468 524559969 /nfs/dbraw/zinc/55/99/69/524559969.db2.gz OCVJMXFNYNTEHB-UHFFFAOYSA-N 0 0 428.492 3.214 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000100455323 525214542 /nfs/dbraw/zinc/21/45/42/525214542.db2.gz REFDZHCGTSWCNY-HOGKFDNTSA-N 0 0 447.491 3.412 50 30 IGEARN CS/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOCC1 ZINC000013464579 525285322 /nfs/dbraw/zinc/28/53/22/525285322.db2.gz XWHLEEXAMNAPEY-MTJSOVHGSA-N 0 0 436.399 3.464 50 30 IGEARN CSC(=Nc1cccc(S(=O)(=O)N2CCCC2)c1)NS(=O)(=O)c1cccs1 ZINC000013165658 525286267 /nfs/dbraw/zinc/28/62/67/525286267.db2.gz DEFMLVJRDIWGRD-UHFFFAOYSA-N 0 0 445.613 3.052 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)ccc2O1 ZINC000013110729 525518419 /nfs/dbraw/zinc/51/84/19/525518419.db2.gz XVROKXSANWHAFJ-ZHRRBRCNSA-N 0 0 444.491 3.270 50 30 IGEARN COc1ccc2cc(CN(C)C(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)ccc2c1 ZINC000022811749 525625516 /nfs/dbraw/zinc/62/55/16/525625516.db2.gz WMBDTEPAVPOOHZ-UHFFFAOYSA-N 0 0 442.563 3.496 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000013554427 526457575 /nfs/dbraw/zinc/45/75/75/526457575.db2.gz RBRCKTDDZIHRQD-JGNZBCPXSA-N 0 0 428.579 3.307 50 30 IGEARN N#CCSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N21 ZINC000020642837 526476753 /nfs/dbraw/zinc/47/67/53/526476753.db2.gz KJLNEDSQYOFFLO-SFHVURJKSA-N 0 0 435.484 3.138 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1 ZINC000247778374 526503050 /nfs/dbraw/zinc/50/30/50/526503050.db2.gz ZFYUPPFFOBSGIC-NZCWTCFWSA-N 0 0 438.462 3.467 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3cc(F)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000247754178 526503152 /nfs/dbraw/zinc/50/31/52/526503152.db2.gz VKWRUYWKUGSXHS-NZCWTCFWSA-N 0 0 438.462 3.467 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000012535230 526832154 /nfs/dbraw/zinc/83/21/54/526832154.db2.gz BRNPJHCTICTXMC-LJQANCHMSA-N 0 0 430.501 3.188 50 30 IGEARN O=C(COc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000009579633 526951755 /nfs/dbraw/zinc/95/17/55/526951755.db2.gz DWWXGYLQGHMSGU-NMQZXRHPSA-N 0 0 436.942 3.020 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000008974244 526981723 /nfs/dbraw/zinc/98/17/23/526981723.db2.gz KGDUJKOFTSFIDP-OVGZCAFISA-N 0 0 436.942 3.020 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300527 527284954 /nfs/dbraw/zinc/28/49/54/527284954.db2.gz WJBPHUWCJZLMQO-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000009446562 527285084 /nfs/dbraw/zinc/28/50/84/527285084.db2.gz ACQXCZXEOMESSX-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN O=C(CNC(=O)c1cccc(Br)c1)Nc1n[nH]c(Cc2cccc(F)c2)n1 ZINC000095464962 527467937 /nfs/dbraw/zinc/46/79/37/527467937.db2.gz KDCXCWGIZTXNLO-UHFFFAOYSA-N 0 0 432.253 3.315 50 30 IGEARN CCOc1cc(C#N)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC ZINC000008782768 535662117 /nfs/dbraw/zinc/66/21/17/535662117.db2.gz WAGFDLUCLWODDX-UHFFFAOYSA-N 0 0 440.456 3.353 50 30 IGEARN COC1(OC)[C@H](/C=C/c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000000721511 555550179 /nfs/dbraw/zinc/55/01/79/555550179.db2.gz UHQVHKNFNDMQKB-IFTVWREOSA-N 0 0 443.521 3.044 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000000816000 555562486 /nfs/dbraw/zinc/56/24/86/555562486.db2.gz PPBRXQJEYXKKDL-LJQANCHMSA-N 0 0 431.330 3.276 50 30 IGEARN Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@@H](c4ccccn4)[C@@H]3C2=O)c1 ZINC000001046277 555610924 /nfs/dbraw/zinc/61/09/24/555610924.db2.gz CASMQBRWXVWRAC-URVUXULASA-N 0 0 449.466 3.173 50 30 IGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000001121541 555638166 /nfs/dbraw/zinc/63/81/66/555638166.db2.gz UYOLZAIGRZURMA-HKUYNNGSSA-N 0 0 426.400 3.491 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002797124 555822792 /nfs/dbraw/zinc/82/27/92/555822792.db2.gz GWCKKCBMNDKKAL-FQEVSTJZSA-N 0 0 425.485 3.058 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000003094402 555885801 /nfs/dbraw/zinc/88/58/01/555885801.db2.gz ZFCPJDRDHQPZSO-FQEVSTJZSA-N 0 0 427.497 3.267 50 30 IGEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Cl)cc1 ZINC000005295581 556043851 /nfs/dbraw/zinc/04/38/51/556043851.db2.gz RJHRRGJLNQHIHX-WGARJPEWSA-N 0 0 436.903 3.156 50 30 IGEARN COC1(OC)[C@@H](/C=C\c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000008445510 556179926 /nfs/dbraw/zinc/17/99/26/556179926.db2.gz UHQVHKNFNDMQKB-IWYOOINJSA-N 0 0 443.521 3.044 50 30 IGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009176905 556249914 /nfs/dbraw/zinc/24/99/14/556249914.db2.gz KSPBDJOPZLDDEY-QGZVFWFLSA-N 0 0 432.270 3.028 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009357927 556285328 /nfs/dbraw/zinc/28/53/28/556285328.db2.gz HTZUXKOQRSLTSX-IBGZPJMESA-N 0 0 426.425 3.137 50 30 IGEARN CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1 ZINC000013810587 556311807 /nfs/dbraw/zinc/31/18/07/556311807.db2.gz UPEABDHFPCYGAR-GOSISDBHSA-N 0 0 437.544 3.323 50 30 IGEARN Nc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000013839617 556317782 /nfs/dbraw/zinc/31/77/82/556317782.db2.gz WFYMSLVCNMADQC-SFHVURJKSA-N 0 0 428.448 3.136 50 30 IGEARN C[C@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1 ZINC000032829989 556416638 /nfs/dbraw/zinc/41/66/38/556416638.db2.gz VRRLXJHAQKRTNR-CYBMUJFWSA-N 0 0 439.863 3.448 50 30 IGEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc4ccc(Cl)nn43)cc2)C1 ZINC000032860463 556447611 /nfs/dbraw/zinc/44/76/11/556447611.db2.gz UJAYTPSTXWWCJG-CHWSQXEVSA-N 0 0 448.936 3.081 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000015894445 556561938 /nfs/dbraw/zinc/56/19/38/556561938.db2.gz XWWZNORSVQBVRM-VMDIXPSDSA-N 0 0 442.562 3.123 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)C1CC1 ZINC000015894490 556562201 /nfs/dbraw/zinc/56/22/01/556562201.db2.gz KROTXHSGEACMDF-QLTQQZPISA-N 0 0 449.779 3.114 50 30 IGEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O ZINC000032912910 556593495 /nfs/dbraw/zinc/59/34/95/556593495.db2.gz MPMRRABNKQOPRK-FYSMJZIKSA-N 0 0 447.495 3.493 50 30 IGEARN CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S ZINC000033740034 556629233 /nfs/dbraw/zinc/62/92/33/556629233.db2.gz PRMVIYGOWQPXEY-GZTJUZNOSA-N 0 0 430.599 3.413 50 30 IGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N/c1nccs1 ZINC000016956733 556650443 /nfs/dbraw/zinc/65/04/43/556650443.db2.gz VDKWIIGZMCYUDY-OZZWHHLJSA-N 0 0 444.538 3.466 50 30 IGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC ZINC000017095900 556659548 /nfs/dbraw/zinc/65/95/48/556659548.db2.gz LSUXHIVWPZPZNT-FSJBWODESA-N 0 0 428.514 3.332 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 ZINC000017112299 556667785 /nfs/dbraw/zinc/66/77/85/556667785.db2.gz DQSOCQBWWJTFQE-OAQYLSRUSA-N 0 0 441.480 3.333 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000011913807 556672498 /nfs/dbraw/zinc/67/24/98/556672498.db2.gz ZIUPZKZIILUHHU-SJLPKXTDSA-N 0 0 449.887 3.245 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000011913810 556672553 /nfs/dbraw/zinc/67/25/53/556672553.db2.gz ZIUPZKZIILUHHU-WMZOPIPTSA-N 0 0 449.887 3.245 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(-c3ccccc3OC)no2)cc1 ZINC000011982762 556678592 /nfs/dbraw/zinc/67/85/92/556678592.db2.gz PDERVOCGITTYGO-UHFFFAOYSA-N 0 0 428.466 3.172 50 30 IGEARN CCOC(=O)c1ccc(NC(=NC)S[C@@H]2CC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000017917471 556680266 /nfs/dbraw/zinc/68/02/66/556680266.db2.gz JBGLIEKMJFIBMM-QGZVFWFLSA-N 0 0 429.473 3.275 50 30 IGEARN C=C(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000241719882 556682474 /nfs/dbraw/zinc/68/24/74/556682474.db2.gz QQMFUCCSSYDMPY-SJORKVTESA-N 0 0 441.557 3.282 50 30 IGEARN C=C(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000241719881 556682481 /nfs/dbraw/zinc/68/24/81/556682481.db2.gz QQMFUCCSSYDMPY-IRXDYDNUSA-N 0 0 441.557 3.282 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000013733677 556722394 /nfs/dbraw/zinc/72/23/94/556722394.db2.gz RLOQTYGZTNNTQS-OAQYLSRUSA-N 0 0 432.480 3.219 50 30 IGEARN C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCc3cccs3)cc2)c2ccccc21 ZINC000033106809 556859456 /nfs/dbraw/zinc/85/94/56/556859456.db2.gz BFFUQHKNEKQDOO-UHFFFAOYSA-N 0 0 445.544 3.432 50 30 IGEARN COc1ccc(OC)c([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019770224 556912425 /nfs/dbraw/zinc/91/24/25/556912425.db2.gz GKYYLKHPEQAEPM-ZHRRBRCNSA-N 0 0 427.497 3.394 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccnc1 ZINC000019857949 556931787 /nfs/dbraw/zinc/93/17/87/556931787.db2.gz VXHDNWGFOLWMBG-MDASCCDHSA-N 0 0 438.505 3.077 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019902887 556942366 /nfs/dbraw/zinc/94/23/66/556942366.db2.gz WVWYZYYZGZWVCK-QFIPXVFZSA-N 0 0 438.499 3.435 50 30 IGEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020069248 556978344 /nfs/dbraw/zinc/97/83/44/556978344.db2.gz MGAKBTKATFFPEM-HSZRJFAPSA-N 0 0 449.551 3.053 50 30 IGEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(F)c1)c1ccc(C(F)(F)F)cc1 ZINC000046134733 557041273 /nfs/dbraw/zinc/04/12/73/557041273.db2.gz KFLHUVGYFQLAPS-UHFFFAOYSA-N 0 0 438.425 3.375 50 30 IGEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046132683 557042597 /nfs/dbraw/zinc/04/25/97/557042597.db2.gz VEOXOOMWVDQVRD-LJQANCHMSA-N 0 0 425.485 3.233 50 30 IGEARN CCOc1ccc(-n2c(=O)c3sccc3nc2SCC(=O)Nc2nc[nH]n2)cc1 ZINC000033302064 557083697 /nfs/dbraw/zinc/08/36/97/557083697.db2.gz CWPIZBJTIQVZQJ-UHFFFAOYSA-N 0 0 428.499 3.344 50 30 IGEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3nc(N)nn32)cc1 ZINC000018198966 557250756 /nfs/dbraw/zinc/25/07/56/557250756.db2.gz MAFAHPUQYNPURB-NYHFZMIOSA-N 0 0 447.495 3.302 50 30 IGEARN CC(CCc1ccc2c(c1)OCO2)=NNC(=N)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100507722 557263032 /nfs/dbraw/zinc/26/30/32/557263032.db2.gz FEBWTLJZAZQSSD-ANRKENSESA-N 0 0 438.509 3.313 50 30 IGEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)OCCOc3ccc(C#N)cc3)cc2)CC1 ZINC000014251819 557329668 /nfs/dbraw/zinc/32/96/68/557329668.db2.gz VBWVASIBCMMXKW-UHFFFAOYSA-N 0 0 428.510 3.215 50 30 IGEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102501990 557338531 /nfs/dbraw/zinc/33/85/31/557338531.db2.gz AOBVSKMORSBCRR-ASBLKLPYSA-N 0 0 427.478 3.135 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000102596921 557357521 /nfs/dbraw/zinc/35/75/21/557357521.db2.gz WLOFSCXKPNRHFK-WNJSPFFUSA-N 0 0 442.606 3.349 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000102606834 557358490 /nfs/dbraw/zinc/35/84/90/557358490.db2.gz PAJRKAGTNUDLCR-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000102625703 557359991 /nfs/dbraw/zinc/35/99/91/557359991.db2.gz ZRGIXEWYGWIAHE-FZVFMAQTSA-N 0 0 448.997 3.222 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000102669345 557362909 /nfs/dbraw/zinc/36/29/09/557362909.db2.gz RBRCKTDDZIHRQD-LPDJZZSPSA-N 0 0 428.579 3.307 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC ZINC000102722224 557368757 /nfs/dbraw/zinc/36/87/57/557368757.db2.gz CCOWZJPHOXMIGC-MRJHHRETSA-N 0 0 441.480 3.089 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)ccc1O ZINC000102725708 557369565 /nfs/dbraw/zinc/36/95/65/557369565.db2.gz CYQUQQOLGJXHFD-MRJHHRETSA-N 0 0 441.480 3.176 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000102730611 557371265 /nfs/dbraw/zinc/37/12/65/557371265.db2.gz CQFZDUCGALOCIZ-MRJHHRETSA-N 0 0 449.463 3.068 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102735186 557372562 /nfs/dbraw/zinc/37/25/62/557372562.db2.gz RZOJPHISEJLLDP-LEQIOXTRSA-N 0 0 449.551 3.059 50 30 IGEARN COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102736307 557373825 /nfs/dbraw/zinc/37/38/25/557373825.db2.gz KSLLOSWGZANQDJ-MRJHHRETSA-N 0 0 432.480 3.062 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC ZINC000102803755 557385984 /nfs/dbraw/zinc/38/59/84/557385984.db2.gz CMOCTXSJNCHBTO-JBCNATCCSA-N 0 0 447.491 3.412 50 30 IGEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC ZINC000102803757 557386046 /nfs/dbraw/zinc/38/60/46/557386046.db2.gz CMOCTXSJNCHBTO-MRJHHRETSA-N 0 0 447.491 3.412 50 30 IGEARN O=C1CN(/N=C/c2ccc(Br)cc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000011692251 557388299 /nfs/dbraw/zinc/38/82/99/557388299.db2.gz XWMPPGDKNKMFAU-LGWXCPLXSA-N 0 0 437.297 3.060 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102876320 557395542 /nfs/dbraw/zinc/39/55/42/557395542.db2.gz JFOFLQVMKQPGCO-WOOAAIBNSA-N 0 0 426.425 3.062 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1Cl ZINC000102872971 557395778 /nfs/dbraw/zinc/39/57/78/557395778.db2.gz NOEBEBIINRGRPE-WOOAAIBNSA-N 0 0 429.904 3.117 50 30 IGEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102858046 557399122 /nfs/dbraw/zinc/39/91/22/557399122.db2.gz AZNXSFSIWNAEBN-YDJIHCHBSA-N 0 0 437.452 3.005 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000102868672 557404736 /nfs/dbraw/zinc/40/47/36/557404736.db2.gz DDVVNMNKAJPVIL-MOBKVPTQSA-N 0 0 444.443 3.180 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102882894 557408376 /nfs/dbraw/zinc/40/83/76/557408376.db2.gz PLELJHUFMONTLN-MOBKVPTQSA-N 0 0 446.459 3.426 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000102883923 557409084 /nfs/dbraw/zinc/40/90/84/557409084.db2.gz WQJZWLKBMKRALW-HOGKFDNTSA-N 0 0 438.499 3.278 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000102926110 557410003 /nfs/dbraw/zinc/41/00/03/557410003.db2.gz CWPWXPROMAJVLY-BXAQKGHLSA-N 0 0 429.494 3.366 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000102926116 557410038 /nfs/dbraw/zinc/41/00/38/557410038.db2.gz CWPWXPROMAJVLY-GDINMXIOSA-N 0 0 429.494 3.366 50 30 IGEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc21 ZINC000004964810 557418596 /nfs/dbraw/zinc/41/85/96/557418596.db2.gz ZGBLVRRCIKDNAZ-RPPGKUMJSA-N 0 0 432.484 3.236 50 30 IGEARN Cc1ccc(C)c(S(=O)(=O)NN=C2C(=O)Nc3c2cc(F)cc3Br)c1 ZINC000045331076 557543267 /nfs/dbraw/zinc/54/32/67/557543267.db2.gz VTXLRNDZWIBIIK-UHFFFAOYSA-N 0 0 426.267 3.489 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1 ZINC000239173758 557842990 /nfs/dbraw/zinc/84/29/90/557842990.db2.gz OPNOQFNEPIKROC-ASUYLVSUSA-N 0 0 447.553 3.329 50 30 IGEARN CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3sccc3C#N)nc2c1 ZINC000006498417 562946869 /nfs/dbraw/zinc/94/68/69/562946869.db2.gz GMICJYWRBUKYCK-UHFFFAOYSA-N 0 0 449.583 3.305 50 30 aggregator IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000013095882 562984319 /nfs/dbraw/zinc/98/43/19/562984319.db2.gz ROMXSHVTPLXZNQ-UHFFFAOYSA-N 0 0 435.311 3.200 50 30 IGEARN Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000018037728 563022201 /nfs/dbraw/zinc/02/22/01/563022201.db2.gz LGAMIGJTZJEXAM-QURGRASLSA-N 0 0 428.535 3.451 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000020265425 563024368 /nfs/dbraw/zinc/02/43/68/563024368.db2.gz FCASVFSUSVDWJJ-OAQYLSRUSA-N 0 0 436.464 3.245 50 30 IGEARN CC(=O)O[C@@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)C(=CC[C@H]4C4=CC(=O)OC4)[C@@H]3CC[C@]2(O)C1 ZINC000257349151 568731109 /nfs/dbraw/zinc/73/11/09/568731109.db2.gz LWJKEWQLUWXOGC-HYJVPMDOSA-N 0 0 428.525 3.274 50 30 IGEARN CC(=O)OCCN(C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@H]12)C(C)=O ZINC000261492005 568734478 /nfs/dbraw/zinc/73/44/78/568734478.db2.gz PDRYIRDFTLDREO-GGAKRVASSA-N 0 0 429.557 3.479 50 30 IGEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000251169800 568783344 /nfs/dbraw/zinc/78/33/44/568783344.db2.gz OHHSVTBWRAMRJR-PDFGSZSQSA-N 0 0 428.525 3.482 50 30 IGEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21 ZINC000010058821 568819665 /nfs/dbraw/zinc/81/96/65/568819665.db2.gz BDFIQHIGWPYRBX-OAQYLSRUSA-N 0 0 444.281 3.214 50 30 IGEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)C1=O ZINC000016713565 568830256 /nfs/dbraw/zinc/83/02/56/568830256.db2.gz QPKXJPUSXYVSPK-VXPUYCOJSA-N 0 0 444.516 3.057 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000016804939 568830340 /nfs/dbraw/zinc/83/03/40/568830340.db2.gz QFRJUDWUWMOSRF-XYSGSMRZSA-N 0 0 440.521 3.165 50 30 IGEARN C#CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(OCC)c2)C1=O ZINC000001147694 568833343 /nfs/dbraw/zinc/83/33/43/568833343.db2.gz YEIWESHXEHHSKT-UKTHLTGXSA-N 0 0 443.262 3.368 50 30 IGEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)cc1 ZINC000006155976 568848051 /nfs/dbraw/zinc/84/80/51/568848051.db2.gz VPEGEPUSSKTPJV-IFMALSPDSA-N 0 0 443.521 3.386 50 30 IGEARN N#Cc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc1 ZINC000090607659 568890410 /nfs/dbraw/zinc/89/04/10/568890410.db2.gz UXDDRXRDUCWJGQ-UHFFFAOYSA-N 0 0 427.404 3.084 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4cccc(Cl)c4)CCC3)CC2)cc1 ZINC000026879901 568923507 /nfs/dbraw/zinc/92/35/07/568923507.db2.gz NODZRWJUNYUAJG-UHFFFAOYSA-N 0 0 443.956 3.166 50 30 IGEARN COCCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)SC1=Nc1ccccc1 ZINC000252610017 569195458 /nfs/dbraw/zinc/19/54/58/569195458.db2.gz HYADFJWICTUIKS-NPPZMEKISA-N 0 0 426.494 3.489 50 30 IGEARN COc1ccc(C(=O)Oc2ccc(C=NNS(=O)(=O)c3ccccc3)cc2OC)cc1 ZINC000252623694 569202174 /nfs/dbraw/zinc/20/21/74/569202174.db2.gz OXLZUAZYAVUZJZ-UHFFFAOYSA-N 0 0 440.477 3.235 50 30 IGEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc21 ZINC000002265573 569216138 /nfs/dbraw/zinc/21/61/38/569216138.db2.gz IQHBNQLEFCEWMP-JUCPORTRSA-N 0 0 444.495 3.364 50 30 IGEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc21 ZINC000002254360 569216714 /nfs/dbraw/zinc/21/67/14/569216714.db2.gz MPAKJVKDCPFLQM-MZJWZYIUSA-N 0 0 444.495 3.365 50 30 IGEARN COc1ccc2[nH]c3c(ncn(/N=C/c4c(F)c(F)c(N(C)C)c(F)c4F)c3=O)c2c1 ZINC000002274803 569217830 /nfs/dbraw/zinc/21/78/30/569217830.db2.gz RTIPZSLJAKEASG-IOXBOXJCSA-N 0 0 433.365 3.391 50 30 IGEARN C=CCOC(=O)COc1cc2c(cc1Br)oc(C)c2C(=O)OCCOC ZINC000002318847 569273500 /nfs/dbraw/zinc/27/35/00/569273500.db2.gz GDRQLJWAPLKUMP-UHFFFAOYSA-N 0 0 427.247 3.415 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3ccc(OC)cc3)[C@H]2C1=O ZINC000253529945 569283787 /nfs/dbraw/zinc/28/37/87/569283787.db2.gz ZLOWCUJLNZQMBH-LDVJMBRRSA-N 0 0 428.488 3.339 50 30 IGEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OC)cc1 ZINC000008771900 569290421 /nfs/dbraw/zinc/29/04/21/569290421.db2.gz UYFYSKNUXOSZQG-XAYXJRQQSA-N 0 0 441.491 3.379 50 30 IGEARN CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000002420139 569301860 /nfs/dbraw/zinc/30/18/60/569301860.db2.gz AGTOAOHZBGHJKR-LJQANCHMSA-N 0 0 441.944 3.074 50 30 IGEARN N#Cc1c(C#N)c2c(nc1NCC1CCN(S(=O)(=O)C(F)F)CC1)CCCCCC2 ZINC000225456194 569302153 /nfs/dbraw/zinc/30/21/53/569302153.db2.gz DHOJNMLEPWGWTP-UHFFFAOYSA-N 0 0 437.516 3.160 50 30 IGEARN COc1ccc(CN(c2cnn(C)c2)S(=O)(=O)c2ccc(C#N)c(Cl)c2)c(OC)c1 ZINC000078967277 569320555 /nfs/dbraw/zinc/32/05/55/569320555.db2.gz AZGHTUDBCYRFFS-UHFFFAOYSA-N 0 0 446.916 3.358 50 30 IGEARN CON(C)S(=O)(=O)c1cc(C(=O)N(C)c2cc(Cl)ccc2C#N)ccc1Cl ZINC000079052884 569323534 /nfs/dbraw/zinc/32/35/34/569323534.db2.gz LRKDBSHIKPPMCO-UHFFFAOYSA-N 0 0 428.297 3.324 50 30 IGEARN COc1cc(-c2c(C#N)c(N)nc(SCC(=O)OC(C)C)c2C#N)cc(OC)c1OC ZINC000019851938 569330327 /nfs/dbraw/zinc/33/03/27/569330327.db2.gz GFQWILMJKFPGDV-UHFFFAOYSA-N 0 0 442.497 3.144 50 30 IGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1cccnc1 ZINC000020309112 569359598 /nfs/dbraw/zinc/35/95/98/569359598.db2.gz FCKQSFAVEIBXMH-OAQYLSRUSA-N 0 0 431.492 3.470 50 30 IGEARN COc1cc(OC)c2ncc(C#N)c(N3CCN(Cc4cn5ccccc5n4)CC3)c2c1 ZINC000225537418 569403762 /nfs/dbraw/zinc/40/37/62/569403762.db2.gz WQQUJLFGNIHTSU-UHFFFAOYSA-N 0 0 428.496 3.094 50 30 IGEARN C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc(CC)cc2c1=O ZINC000003395983 569449445 /nfs/dbraw/zinc/44/94/45/569449445.db2.gz DKUPGJILGQYFNA-UHFFFAOYSA-N 0 0 440.550 3.284 50 30 IGEARN O=[N+]([O-])c1ccc(N=NCc2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000008826685 569477557 /nfs/dbraw/zinc/47/75/57/569477557.db2.gz GMAJVYZSSJXIDX-FYJGNVAPSA-N 0 0 446.485 3.334 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3cc(Cl)ccc3o2)CC1 ZINC000008938733 569488238 /nfs/dbraw/zinc/48/82/38/569488238.db2.gz PWTBUXQPPFSIBE-UHFFFAOYSA-N 0 0 429.885 3.105 50 30 IGEARN N#Cc1c(F)cccc1NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000040122790 569489646 /nfs/dbraw/zinc/48/96/46/569489646.db2.gz VWTDHNZCPMJAIT-QHCPKHFHSA-N 0 0 430.483 3.267 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000008974233 569492893 /nfs/dbraw/zinc/49/28/93/569492893.db2.gz DJCIAGRPORCARH-NHWLHPCLSA-N 0 0 426.972 3.246 50 30 IGEARN COC(=O)c1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)cc1 ZINC000008993149 569495435 /nfs/dbraw/zinc/49/54/35/569495435.db2.gz FREIGVDRXMZPBC-DEDYPNTBSA-N 0 0 434.473 3.297 50 30 IGEARN C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)n1C ZINC000009059531 569499355 /nfs/dbraw/zinc/49/93/55/569499355.db2.gz BAWJCASNEFJQMU-UHFFFAOYSA-N 0 0 447.326 3.024 50 30 IGEARN Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000009111035 569502301 /nfs/dbraw/zinc/50/23/01/569502301.db2.gz OARDDOZHDSFJTR-AUEPDCJTSA-N 0 0 443.294 3.224 50 30 IGEARN C=CCn1c(=O)c2sccc2nc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000009154226 569508181 /nfs/dbraw/zinc/50/81/81/569508181.db2.gz WJCNCFISALBVPV-UHFFFAOYSA-N 0 0 428.539 3.183 50 30 IGEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc2OCC(C)(C)C1=O ZINC000009171050 569509354 /nfs/dbraw/zinc/50/93/54/569509354.db2.gz WPSXFZKOQKMIDV-UHFFFAOYSA-N 0 0 446.525 3.442 50 30 IGEARN Cn1c2cn(-c3cccc(C#N)c3)c(-c3ccccc3Br)c2c(=O)n(C)c1=O ZINC000009185388 569510124 /nfs/dbraw/zinc/51/01/24/569510124.db2.gz LAUWEJZBHXEAGA-UHFFFAOYSA-N 0 0 435.281 3.329 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000009236550 569514116 /nfs/dbraw/zinc/51/41/16/569514116.db2.gz JWTOCYVSBFDTRW-MRJHHRETSA-N 0 0 440.927 3.484 50 30 IGEARN C=CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nc2ccccc2c1=O ZINC000009244749 569515165 /nfs/dbraw/zinc/51/51/65/569515165.db2.gz LELGPPVXHZIWCL-UHFFFAOYSA-N 0 0 448.504 3.166 50 30 IGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cc(Br)ccc1OC ZINC000009249800 569515495 /nfs/dbraw/zinc/51/54/95/569515495.db2.gz UITKBXMLKLJFKQ-LBPRGKRZSA-N 0 0 436.331 3.304 50 30 IGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OC)c(Br)c1 ZINC000009249810 569515503 /nfs/dbraw/zinc/51/55/03/569515503.db2.gz MJEVFVLVWVBKJU-NSHDSACASA-N 0 0 436.331 3.304 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccccc1 ZINC000009302187 569520787 /nfs/dbraw/zinc/52/07/87/569520787.db2.gz WHFYWTBOHCJYPV-PHJXOXRPSA-N 0 0 434.492 3.104 50 30 IGEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000009348743 569524540 /nfs/dbraw/zinc/52/45/40/569524540.db2.gz HBAFDUZZJBFMKM-MBOZVWFJSA-N 0 0 445.523 3.176 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@]12C(=O)N(C)c1ccccc12 ZINC000009356759 569525507 /nfs/dbraw/zinc/52/55/07/569525507.db2.gz VANCFGJKGYRJSP-VWLOTQADSA-N 0 0 446.459 3.178 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2)cc1 ZINC000009415151 569532162 /nfs/dbraw/zinc/53/21/62/569532162.db2.gz BSELCIFDJFKUCV-UHFFFAOYSA-N 0 0 441.528 3.289 50 30 IGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000009447153 569536016 /nfs/dbraw/zinc/53/60/16/569536016.db2.gz YSKYGXACGDRDLS-NCUQJHPUSA-N 0 0 438.590 3.436 50 30 IGEARN C[C@@H]1CCCC(N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1 ZINC000009459308 569536835 /nfs/dbraw/zinc/53/68/35/569536835.db2.gz CPYCHTZJEKCIFY-ZSEHCBJVSA-N 0 0 428.924 3.113 50 30 IGEARN CCCCOc1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009489353 569539952 /nfs/dbraw/zinc/53/99/52/569539952.db2.gz SOUXXVSIWXZFKF-LJQANCHMSA-N 0 0 437.540 3.464 50 30 IGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000009488677 569539977 /nfs/dbraw/zinc/53/99/77/569539977.db2.gz ZFVGKOYUKPDIAA-WLUNRTAJSA-N 0 0 436.505 3.199 50 30 IGEARN COc1cc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009581036 569549139 /nfs/dbraw/zinc/54/91/39/569549139.db2.gz XZAFSOGSPXWRSD-IVMUMDBHSA-N 0 0 446.978 3.005 50 30 IGEARN N#Cc1ccsc1NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000009585556 569549546 /nfs/dbraw/zinc/54/95/46/569549546.db2.gz FZNBSAJFJPBFNH-UHFFFAOYSA-N 0 0 431.429 3.216 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3ccc(NC(C)=O)cc3)C2)cc1 ZINC000009660469 569556842 /nfs/dbraw/zinc/55/68/42/569556842.db2.gz YFMXFYLLKMQRCH-OPAMFIHVSA-N 0 0 430.468 3.056 50 30 IGEARN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000009971764 569576321 /nfs/dbraw/zinc/57/63/21/569576321.db2.gz YTZXSLQXXOLYKZ-IRXDYDNUSA-N 0 0 430.526 3.302 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(C(F)(F)F)c1 ZINC000009972517 569576361 /nfs/dbraw/zinc/57/63/61/569576361.db2.gz FUDODXRBRUAXIJ-HNNXBMFYSA-N 0 0 433.430 3.303 50 30 IGEARN C=CCn1c(SCC(=O)NCCOc2ccc(OCC)cc2)nc2sccc2c1=O ZINC000010495078 569582573 /nfs/dbraw/zinc/58/25/73/569582573.db2.gz QJJZRUADMUCDTO-UHFFFAOYSA-N 0 0 445.566 3.330 50 30 IGEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C ZINC000002425520 132254157 /nfs/dbraw/zinc/25/41/57/132254157.db2.gz VCJWZMGNCCUQTN-OAQYLSRUSA-N 0 0 435.553 3.037 50 30 IGEARN C#CCN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCc2ccccc2)=C1C ZINC000020569041 518266832 /nfs/dbraw/zinc/26/68/32/518266832.db2.gz HCQHAWOBDAKIHY-RUZDIDTESA-N 0 0 425.444 3.016 50 30 IGEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)c1 ZINC000010552946 518290512 /nfs/dbraw/zinc/29/05/12/518290512.db2.gz UDEVKROUIGFUKC-UHFFFAOYSA-N 0 0 437.546 3.463 50 30 IGEARN C=CCC1(CC=C)CCCCN1C(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1 ZINC000055120470 518689480 /nfs/dbraw/zinc/68/94/80/518689480.db2.gz BMYLNPNUYVKSJK-UHFFFAOYSA-N 0 0 436.560 3.304 50 30 IGEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035767032 518745323 /nfs/dbraw/zinc/74/53/23/518745323.db2.gz PUOSGNPTIAFWSY-HXUWFJFHSA-N 0 0 427.457 3.024 50 30 IGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1nccs1 ZINC000101224815 518846485 /nfs/dbraw/zinc/84/64/85/518846485.db2.gz VDKWIIGZMCYUDY-DCBSDEPNSA-N 0 0 444.538 3.466 50 30 IGEARN C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br ZINC000012343777 518880628 /nfs/dbraw/zinc/88/06/28/518880628.db2.gz PSXMENTWCMSEDL-MHWRWJLKSA-N 0 0 429.270 3.251 50 30 IGEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1 ZINC000006073509 518919864 /nfs/dbraw/zinc/91/98/64/518919864.db2.gz WLXFXBKJXUXUQD-OAHLLOKOSA-N 0 0 427.888 3.013 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000036212135 518928101 /nfs/dbraw/zinc/92/81/01/518928101.db2.gz KGJQHSPNQPTAOZ-HSZRJFAPSA-N 0 0 433.552 3.256 50 30 IGEARN C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156874 518990378 /nfs/dbraw/zinc/99/03/78/518990378.db2.gz MWQGWKBHNKADAO-HNNXBMFYSA-N 0 0 429.542 3.022 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)Cn2cnc3ccc(Br)cc3c2=O)c(OC)c1 ZINC000022018808 519138591 /nfs/dbraw/zinc/13/85/91/519138591.db2.gz IYOCVTPBPILGSE-INIZCTEOSA-N 0 0 445.313 3.336 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CSc2nnnn2-c2cc(C)ccc2OC)c(OC)c1 ZINC000012882543 519140853 /nfs/dbraw/zinc/14/08/53/519140853.db2.gz ZGGOQBYSAUSACP-KRWDZBQOSA-N 0 0 442.541 3.248 50 30 IGEARN C=CCc1ccc(OC[C@H](O)Cn2nnc(-c3ccc(Br)cc3)n2)c(OC)c1 ZINC000012950518 519141007 /nfs/dbraw/zinc/14/10/07/519141007.db2.gz ROYUGIVIEXVIJX-QGZVFWFLSA-N 0 0 445.317 3.280 50 30 IGEARN C=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccccc3Cl)CC2)nc2cccnc21 ZINC000064579427 519155160 /nfs/dbraw/zinc/15/51/60/519155160.db2.gz DQBQMXCOOGECMQ-UHFFFAOYSA-N 0 0 438.919 3.421 50 30 IGEARN C=CCn1c(C)nnc1SCC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000012982511 519172855 /nfs/dbraw/zinc/17/28/55/519172855.db2.gz XGKMZPLFPLOKEQ-UHFFFAOYSA-N 0 0 428.558 3.264 50 30 IGEARN C=CCn1c(Cc2csc(NC(=O)CCc3ccc4c(c3)OCO4)n2)n[nH]c1=S ZINC000012791182 519192937 /nfs/dbraw/zinc/19/29/37/519192937.db2.gz RXMUZOOKORPIKV-UHFFFAOYSA-N 0 0 429.527 3.474 50 30 IGEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ncc(C)s2)c1C ZINC000033324703 519269217 /nfs/dbraw/zinc/26/92/17/519269217.db2.gz SZUQPOIRAGBZFF-UHFFFAOYSA-N 0 0 434.525 3.307 50 30 IGEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2nc(C)cs2)c1C ZINC000064813860 519269593 /nfs/dbraw/zinc/26/95/93/519269593.db2.gz QQDCJRYIRNFZQX-UHFFFAOYSA-N 0 0 434.525 3.307 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NCc2ccccc2F)c1C ZINC000064813566 519270509 /nfs/dbraw/zinc/27/05/09/519270509.db2.gz ATZPWTWHRJEQNY-UHFFFAOYSA-N 0 0 431.471 3.050 50 30 IGEARN CC(=O)C1=C(OC(=O)COc2ccc(C)cc2)c2ccccc2S(=O)(=O)N1C(C)C ZINC000020894038 519370851 /nfs/dbraw/zinc/37/08/51/519370851.db2.gz HWJNMDRZSHIOOP-UHFFFAOYSA-N 0 0 429.494 3.288 50 30 IGEARN CCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)n1Cc1ccccc1 ZINC000012849009 520914802 /nfs/dbraw/zinc/91/48/02/520914802.db2.gz NUZUOQRCYRTHJW-MRXNPFEDSA-N 0 0 449.536 3.423 50 30 IGEARN CC1CCN(c2nc(SCC(=O)NC[C@@H]3CCCO3)c(C#N)c3c2CCCC3)CC1 ZINC000020572947 521045230 /nfs/dbraw/zinc/04/52/30/521045230.db2.gz DHAWUSCKZRMBJS-KRWDZBQOSA-N 0 0 428.602 3.456 50 30 IGEARN CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000019999613 521424700 /nfs/dbraw/zinc/42/47/00/521424700.db2.gz IYFGYPYATRZMHF-FQEVSTJZSA-N 0 0 442.537 3.057 50 30 IGEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(OC)c2)CC1 ZINC000015786601 521678097 /nfs/dbraw/zinc/67/80/97/521678097.db2.gz FSDJXWZSCPNKHY-UHFFFAOYSA-N 0 0 440.544 3.410 50 30 IGEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccccc2OC)CC1 ZINC000021046267 521678487 /nfs/dbraw/zinc/67/84/87/521678487.db2.gz PCHMNTKAWSBXHI-UHFFFAOYSA-N 0 0 440.544 3.410 50 30 IGEARN COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(C)cc(=O)oc4c1)N(C)CC3)OCO2 ZINC000020111732 521890201 /nfs/dbraw/zinc/89/02/01/521890201.db2.gz GHNGNYPHJNRHSC-IBGZPJMESA-N 0 0 433.460 3.450 50 30 IGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3c(=O)cnc4ccccc43)c2)c1 ZINC000012780722 522190104 /nfs/dbraw/zinc/19/01/04/522190104.db2.gz BAOWDZMEPCRKKD-UHFFFAOYSA-N 0 0 437.455 3.222 50 30 IGEARN CN(C)c1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCCO3)c1 ZINC000021152651 522253990 /nfs/dbraw/zinc/25/39/90/522253990.db2.gz BPXQRGIAKKPEDX-UHFFFAOYSA-N 0 0 431.496 3.317 50 30 IGEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC000049548340 522353758 /nfs/dbraw/zinc/35/37/58/522353758.db2.gz QCBJPUDWNOBUFS-GOSISDBHSA-N 0 0 427.457 3.051 50 30 IGEARN COCc1c2ccccc2oc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035388216 522903948 /nfs/dbraw/zinc/90/39/48/522903948.db2.gz PTBUWAJUTFJFDG-UHFFFAOYSA-N 0 0 427.482 3.302 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102724486 523275047 /nfs/dbraw/zinc/27/50/47/523275047.db2.gz MTQNEJUIUXVVLA-MRJHHRETSA-N 0 0 441.480 3.171 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000103884116 523275753 /nfs/dbraw/zinc/27/57/53/523275753.db2.gz DOKVTGWPNNRBHD-LFVOPCPISA-N 0 0 445.468 3.072 50 30 IGEARN CC[C@@H]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2C1 ZINC000018039004 523372347 /nfs/dbraw/zinc/37/23/47/523372347.db2.gz IGKMAOABUUYUOF-MRXNPFEDSA-N 0 0 443.594 3.281 50 30 IGEARN COc1ccc(CCNC(=O)CC2S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC ZINC000013136860 523960479 /nfs/dbraw/zinc/96/04/79/523960479.db2.gz JXPOPAOMPJLOQR-HXUWFJFHSA-N 0 0 441.553 3.289 50 30 IGEARN Cc1cc(C(F)(F)F)n2ncc(C(=N)NOC(=O)c3cc(F)c(F)cc3Cl)c2n1 ZINC000013644936 524205901 /nfs/dbraw/zinc/20/59/01/524205901.db2.gz XYJZLMHNPGTIGG-UHFFFAOYSA-N 0 0 433.724 3.465 50 30 IGEARN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccc(F)cc4)ccc3c2=O)cc1 ZINC000004791897 524255809 /nfs/dbraw/zinc/25/58/09/524255809.db2.gz ZNDWSSNYAPTCNQ-UHFFFAOYSA-N 0 0 433.439 3.391 50 30 IGEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)c2ccco2)CC1 ZINC000035362555 524288277 /nfs/dbraw/zinc/28/82/77/524288277.db2.gz KKBDLAUVGQGAMU-HNNXBMFYSA-N 0 0 426.542 3.267 50 30 IGEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000102861875 524909960 /nfs/dbraw/zinc/90/99/60/524909960.db2.gz BMKDIAQJIDESOQ-SZFNYVLUSA-N 0 0 429.494 3.366 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1OC ZINC000009272701 525220095 /nfs/dbraw/zinc/22/00/95/525220095.db2.gz NGBQRMJIPGTMCU-LJQANCHMSA-N 0 0 431.872 3.318 50 30 IGEARN C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccccc1F ZINC000013031434 525412583 /nfs/dbraw/zinc/41/25/83/525412583.db2.gz OURQUDZIHNSBPP-MRXNPFEDSA-N 0 0 446.548 3.366 50 30 IGEARN N#CCCn1cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc21 ZINC000009470957 526466467 /nfs/dbraw/zinc/46/64/67/526466467.db2.gz IFJXSTPWALMIKB-NRFANRHFSA-N 0 0 439.475 3.382 50 30 IGEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000095454674 526497231 /nfs/dbraw/zinc/49/72/31/526497231.db2.gz IYPKPHXVRSQPTC-IBGZPJMESA-N 0 0 431.309 3.409 50 30 IGEARN N#C[C@H](C(=O)COc1ccc2c(c1)CCC(=O)N2)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000040150563 526504306 /nfs/dbraw/zinc/50/43/06/526504306.db2.gz WNLZBKBIGQGOAT-OAHLLOKOSA-N 0 0 448.504 3.003 50 30 IGEARN N#Cc1cccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 ZINC000022715680 526717934 /nfs/dbraw/zinc/71/79/34/526717934.db2.gz SEAMQKPHRZVNQS-UHFFFAOYSA-N 0 0 432.402 3.370 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCSc3ccccc32)CC1 ZINC000018134474 526748897 /nfs/dbraw/zinc/74/88/97/526748897.db2.gz YLTLMRRCZWXBJM-IBGZPJMESA-N 0 0 441.578 3.312 50 30 IGEARN N#Cc1nc(-c2ccc(Br)o2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000041097661 526784283 /nfs/dbraw/zinc/78/42/83/526784283.db2.gz LJVHULQJBWBCCW-NEPJUHHUSA-N 0 0 427.258 3.354 50 30 IGEARN O=C(CSc1nnc(NN=Cc2c[nH]c3ccccc23)[nH]1)Nc1ccc2c(c1)OCO2 ZINC000020608379 527049768 /nfs/dbraw/zinc/04/97/68/527049768.db2.gz QTKDFMPHVPFLHM-LSFURLLWSA-N 0 0 435.469 3.192 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000000861205 555572379 /nfs/dbraw/zinc/57/23/79/555572379.db2.gz MEHNCGXLNKGMRW-YCRPNKLZSA-N 0 0 427.497 3.394 50 30 IGEARN COc1c(O)ccc([C@@H]2NC(=O)N(CCc3ccccc3)C(C)=C2C(C)=O)c1[N+](=O)[O-] ZINC000001130795 555644212 /nfs/dbraw/zinc/64/42/12/555644212.db2.gz LFJSPHZOWJCYCI-IBGZPJMESA-N 0 0 425.441 3.481 50 30 IGEARN O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1 ZINC000001214894 555683683 /nfs/dbraw/zinc/68/36/83/555683683.db2.gz YWRVNCXMBOPJLM-YTTILGKYSA-N 0 0 432.354 3.239 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000034808300 555908242 /nfs/dbraw/zinc/90/82/42/555908242.db2.gz VUANKLBIGIJPSF-UMHMGIAYSA-N 0 0 432.520 3.387 50 30 IGEARN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC ZINC000004119361 555964154 /nfs/dbraw/zinc/96/41/54/555964154.db2.gz RYCLPBUIHXTGPQ-XQNSMLJCSA-N 0 0 425.537 3.315 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000004766080 556010597 /nfs/dbraw/zinc/01/05/97/556010597.db2.gz NLMFYFODNRNTMW-WILYLXEWSA-N 0 0 447.915 3.143 50 30 IGEARN COc1ccc(CN=Nc2nc(Nc3ccc(C)cc3)nc(N3CCOCC3)n2)c(OC)c1 ZINC000008403301 556166472 /nfs/dbraw/zinc/16/64/72/556166472.db2.gz BFXBLFZWQNWUIO-BUVRLJJBSA-N 0 0 449.515 3.223 50 30 IGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009046687 556243254 /nfs/dbraw/zinc/24/32/54/556243254.db2.gz KSPBDJOPZLDDEY-KRWDZBQOSA-N 0 0 432.270 3.028 50 30 IGEARN Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C#N)c1C ZINC000032768164 556332841 /nfs/dbraw/zinc/33/28/41/556332841.db2.gz UMBQAQKMXQPQLP-UHFFFAOYSA-N 0 0 428.539 3.148 50 30 IGEARN CC[C@@H](C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000032808761 556369414 /nfs/dbraw/zinc/36/94/14/556369414.db2.gz AQOAUFRXCHYZRC-NRFANRHFSA-N 0 0 449.946 3.161 50 30 IGEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O ZINC000032859557 556445733 /nfs/dbraw/zinc/44/57/33/556445733.db2.gz MTVYEVLAOZMMIT-HXUWFJFHSA-N 0 0 442.269 3.059 50 30 IGEARN NC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000015013611 556484489 /nfs/dbraw/zinc/48/44/89/556484489.db2.gz ZNSVGYQTWKGMAU-BPNJFPKKSA-N 0 0 437.521 3.334 50 30 IGEARN Cc1ccccc1-n1cnnc1SCC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000072307141 556561297 /nfs/dbraw/zinc/56/12/97/556561297.db2.gz PDQUIBPNCSLNFZ-NRFANRHFSA-N 0 0 432.553 3.077 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894405 556561955 /nfs/dbraw/zinc/56/19/55/556561955.db2.gz PFVOIHMNXBYXST-ZPTLURPKSA-N 0 0 435.615 3.324 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000015894444 556562033 /nfs/dbraw/zinc/56/20/33/556562033.db2.gz XWWZNORSVQBVRM-MFHOCOOASA-N 0 0 442.562 3.123 50 30 IGEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1 ZINC000033834279 556568439 /nfs/dbraw/zinc/56/84/39/556568439.db2.gz VIYHJHRYFQEKBG-YNXJIDDESA-N 0 0 427.497 3.347 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000033834393 556568774 /nfs/dbraw/zinc/56/87/74/556568774.db2.gz MZRGAHUCAGXMQE-YHBQJITHSA-N 0 0 445.487 3.018 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000033936477 556570027 /nfs/dbraw/zinc/57/00/27/556570027.db2.gz GORDACQYQHJFRY-YHBQJITHSA-N 0 0 427.497 3.261 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC ZINC000033936493 556570200 /nfs/dbraw/zinc/57/02/00/556570200.db2.gz YTSGDNAVUVXJEX-YHBQJITHSA-N 0 0 427.497 3.261 50 30 IGEARN Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000032975655 556600166 /nfs/dbraw/zinc/60/01/66/556600166.db2.gz RHGPSNPDLPOBFP-WOJBJXKFSA-N 0 0 437.521 3.343 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3ccccc3n2C)cc1 ZINC000011726414 556646841 /nfs/dbraw/zinc/64/68/41/556646841.db2.gz JQRLYRIWTOTJKJ-QURGRASLSA-N 0 0 427.551 3.344 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000011913902 556672704 /nfs/dbraw/zinc/67/27/04/556672704.db2.gz BPJLXYBELWTWCA-WMZOPIPTSA-N 0 0 431.897 3.105 50 30 IGEARN N#Cc1c(F)cccc1NCCNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000032934477 556677453 /nfs/dbraw/zinc/67/74/53/556677453.db2.gz MTRRRCUQPRYMLC-UHFFFAOYSA-N 0 0 447.492 3.304 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@H]3C=Cc4cc(Br)ccc4N3[C@@H](C(=O)C(C)(C)C)[C@H]2C1=O ZINC000248259860 556677752 /nfs/dbraw/zinc/67/77/52/556677752.db2.gz MDZHGXRGYUZIAU-VSZNYVQBSA-N 0 0 443.341 3.436 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)c(C)n1 ZINC000013718473 556716975 /nfs/dbraw/zinc/71/69/75/556716975.db2.gz ALDUTPPZIVAJDJ-HXUWFJFHSA-N 0 0 435.459 3.098 50 30 IGEARN COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000013728996 556720258 /nfs/dbraw/zinc/72/02/58/556720258.db2.gz YUOGXXWANCGPJU-UHFFFAOYSA-N 0 0 426.498 3.109 50 30 IGEARN C[C@@H]1CN(c2oc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@@H](C)O1 ZINC000013776952 556730971 /nfs/dbraw/zinc/73/09/71/556730971.db2.gz VCIOUIBIKXBBGT-LRHJGITESA-N 0 0 430.511 3.154 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000019643358 556838170 /nfs/dbraw/zinc/83/81/70/556838170.db2.gz MZRGAHUCAGXMQE-VIZZQPHQSA-N 0 0 445.487 3.018 50 30 IGEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@@H](C)Cc3ccco3)cc2)c(=O)c1=O ZINC000033106805 556859322 /nfs/dbraw/zinc/85/93/22/556859322.db2.gz MOIBZJKLRIFFOF-SFHVURJKSA-N 0 0 443.503 3.352 50 30 IGEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@H](C)Cc3ccco3)cc2)c(=O)c1=O ZINC000033106806 556859453 /nfs/dbraw/zinc/85/94/53/556859453.db2.gz MOIBZJKLRIFFOF-GOSISDBHSA-N 0 0 443.503 3.352 50 30 IGEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)cc1Cl ZINC000046134504 557041283 /nfs/dbraw/zinc/04/12/83/557041283.db2.gz JHIZDMFNZNGYFT-UHFFFAOYSA-N 0 0 434.899 3.018 50 30 IGEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000009281787 557142012 /nfs/dbraw/zinc/14/20/12/557142012.db2.gz YWORUENIHHBBJM-LGJNPRDNSA-N 0 0 442.454 3.210 50 30 IGEARN COCCCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100913114 557199913 /nfs/dbraw/zinc/19/99/13/557199913.db2.gz APNNGLXBUYYPSN-LRXSNBMBSA-N 0 0 446.550 3.393 50 30 IGEARN CN1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1 ZINC000025246988 557201214 /nfs/dbraw/zinc/20/12/14/557201214.db2.gz FUILPFLXBPFTKI-UHFFFAOYSA-N 0 0 428.492 3.326 50 30 IGEARN CC[C@H]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2C1 ZINC000018039005 557232253 /nfs/dbraw/zinc/23/22/53/557232253.db2.gz IGKMAOABUUYUOF-INIZCTEOSA-N 0 0 443.594 3.281 50 30 IGEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccnc3)C2)cc(OC)c1OC ZINC000018198214 557250140 /nfs/dbraw/zinc/25/01/40/557250140.db2.gz ZMOCWUBOVWDSRZ-SZNDQCEHSA-N 0 0 433.468 3.115 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccccc3F)C2)cc1OC ZINC000018199091 557250826 /nfs/dbraw/zinc/25/08/26/557250826.db2.gz JXZRHFQEQXYFML-LRTDBIEQSA-N 0 0 435.459 3.432 50 30 IGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000101219123 557266130 /nfs/dbraw/zinc/26/61/30/557266130.db2.gz XIDLOKKDDDXYCD-MLSMKVKPSA-N 0 0 443.550 3.199 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000101306141 557271807 /nfs/dbraw/zinc/27/18/07/557271807.db2.gz ACQXCZXEOMESSX-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000002868586 557313025 /nfs/dbraw/zinc/31/30/25/557313025.db2.gz FJWQQTOAYFTSBB-UHFFFAOYSA-N 0 0 443.479 3.403 50 30 IGEARN C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O ZINC000002861868 557313318 /nfs/dbraw/zinc/31/33/18/557313318.db2.gz DCQMWIOZGUHKFQ-UHFFFAOYSA-N 0 0 443.550 3.398 50 30 IGEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)N[C@H](Cc2ccccc2)C1=O ZINC000014201450 557316472 /nfs/dbraw/zinc/31/64/72/557316472.db2.gz UQQNKNNCHYXFGK-RDTXWAMCSA-N 0 0 436.537 3.379 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102546956 557349032 /nfs/dbraw/zinc/34/90/32/557349032.db2.gz SWZKQZPITQIYSF-IBOXJLQUSA-N 0 0 426.252 3.017 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102511284 557350022 /nfs/dbraw/zinc/35/00/22/557350022.db2.gz UNAYECOZXJQFRL-WOOAAIBNSA-N 0 0 426.425 3.062 50 30 IGEARN COc1ccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102587066 557356007 /nfs/dbraw/zinc/35/60/07/557356007.db2.gz HFHKJXTVHMBVMB-SBONIWPVSA-N 0 0 444.578 3.320 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000102551040 557358409 /nfs/dbraw/zinc/35/84/09/557358409.db2.gz HUXGIVNZBDYOCV-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102624817 557359934 /nfs/dbraw/zinc/35/99/34/557359934.db2.gz JOEWEOXFTMMQPK-SELCWUDQSA-N 0 0 446.297 3.262 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000102646848 557361018 /nfs/dbraw/zinc/36/10/18/557361018.db2.gz SWNOCRSUEBJXHO-LFVOPCPISA-N 0 0 430.501 3.031 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1OC ZINC000102661462 557362047 /nfs/dbraw/zinc/36/20/47/557362047.db2.gz OULYYLCBCQYDHS-KRWDZBQOSA-N 0 0 431.448 3.444 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000102669583 557362832 /nfs/dbraw/zinc/36/28/32/557362832.db2.gz WLOFSCXKPNRHFK-QPBJCBRQSA-N 0 0 442.606 3.349 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000102704588 557366050 /nfs/dbraw/zinc/36/60/50/557366050.db2.gz VRQVENFYQRODFU-ZOSYWJFYSA-N 0 0 446.569 3.446 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000102730605 557371143 /nfs/dbraw/zinc/37/11/43/557371143.db2.gz CQFZDUCGALOCIZ-JBCNATCCSA-N 0 0 449.463 3.068 50 30 IGEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102926702 557410072 /nfs/dbraw/zinc/41/00/72/557410072.db2.gz CPEONOANZPUSCJ-CBLITQMPSA-N 0 0 437.492 3.477 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102930311 557414037 /nfs/dbraw/zinc/41/40/37/557414037.db2.gz RJKDVZZQSYQPSO-JXQDGVRSSA-N 0 0 438.436 3.204 50 30 IGEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3N3CCCN23)cc1 ZINC000103014755 557416433 /nfs/dbraw/zinc/41/64/33/557416433.db2.gz UQQUYRAXIADSOM-GUDVDZBRSA-N 0 0 427.291 3.401 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000104201567 557453102 /nfs/dbraw/zinc/45/31/02/557453102.db2.gz DOEUEUPXKOHBDW-YDJIHCHBSA-N 0 0 426.538 3.201 50 30 IGEARN COc1cc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCc2ccncc2)cc(OC)c1 ZINC000045940720 557549062 /nfs/dbraw/zinc/54/90/62/557549062.db2.gz KGKZTMPHJUQMED-UHFFFAOYSA-N 0 0 447.495 3.455 50 30 IGEARN N#Cc1ccccc1Cn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccc(Cl)cc1 ZINC000034694513 557849078 /nfs/dbraw/zinc/84/90/78/557849078.db2.gz GUNPTQNFGIELKO-UHFFFAOYSA-N 0 0 431.883 3.332 50 30 IGEARN CN(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003287005 562933776 /nfs/dbraw/zinc/93/37/76/562933776.db2.gz IQSBUWYUWOOKLJ-UHFFFAOYSA-N 0 0 429.816 3.008 50 30 IGEARN C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O ZINC000003470462 562936173 /nfs/dbraw/zinc/93/61/73/562936173.db2.gz FUZIWPKANNHWFY-UHFFFAOYSA-N 0 0 434.568 3.152 50 30 IGEARN Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1C ZINC000009782132 562976845 /nfs/dbraw/zinc/97/68/45/562976845.db2.gz HVLBHAVAQQFEGA-RUZDIDTESA-N 0 0 430.508 3.051 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894471 563018232 /nfs/dbraw/zinc/01/82/32/563018232.db2.gz DSIZOJWDUWMTSQ-VMDIXPSDSA-N 0 0 442.562 3.123 50 30 IGEARN COc1ccc(N2/C(=N/C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015890514 563018255 /nfs/dbraw/zinc/01/82/55/563018255.db2.gz HFHKJXTVHMBVMB-VMDIXPSDSA-N 0 0 444.578 3.320 50 30 IGEARN COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1OC ZINC000019360488 563022734 /nfs/dbraw/zinc/02/27/34/563022734.db2.gz XTRFZNTZCPILDF-UHFFFAOYSA-N 0 0 430.480 3.337 50 30 IGEARN CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)nc1C(F)(F)F ZINC000020230287 563024146 /nfs/dbraw/zinc/02/41/46/563024146.db2.gz OCVKDYYAUDEVDL-UHFFFAOYSA-N 0 0 432.402 3.111 50 30 IGEARN CCc1nc2ccccc2n1CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N ZINC000025162509 568646969 /nfs/dbraw/zinc/64/69/69/568646969.db2.gz RTZOSNVUNTWTNC-UHFFFAOYSA-N 0 0 445.502 3.126 50 30 IGEARN COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]2[C@H](OC(C)=O)C[C@]13C ZINC000257350715 568731279 /nfs/dbraw/zinc/73/12/79/568731279.db2.gz ZMXBEHBNPUZDNE-NTQMACDWSA-N 0 0 448.556 3.423 50 30 IGEARN COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]2[C@H](OC(C)=O)C[C@@]13C ZINC000257350714 568731313 /nfs/dbraw/zinc/73/13/13/568731313.db2.gz ZMXBEHBNPUZDNE-ISPAVVHJSA-N 0 0 448.556 3.423 50 30 IGEARN C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccc(Br)cc1 ZINC000003455125 568749827 /nfs/dbraw/zinc/74/98/27/568749827.db2.gz MRJYOPCAMJDCDQ-HNNXBMFYSA-N 0 0 437.363 3.281 50 30 IGEARN N#Cc1ccc(CN2CCN(C(=O)CNC(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000025638084 568753602 /nfs/dbraw/zinc/75/36/02/568753602.db2.gz DYTQVQUKIKWYHR-UHFFFAOYSA-N 0 0 438.531 3.299 50 30 IGEARN N#Cc1nc2c(nc1C#N)n(Cc1ccc(Cl)cc1)c(N)c2S(=O)(=O)c1ccccc1 ZINC000001320773 568779905 /nfs/dbraw/zinc/77/99/05/568779905.db2.gz UEHAXFDZLXGLTA-UHFFFAOYSA-N 0 0 448.895 3.291 50 30 IGEARN C#CC(C)(C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 ZINC000006074257 568805637 /nfs/dbraw/zinc/80/56/37/568805637.db2.gz JSNQDOLZPGZJNC-UHFFFAOYSA-N 0 0 435.343 3.172 50 30 IGEARN C#CCN(Cc1ccco1)Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC ZINC000011933901 568821056 /nfs/dbraw/zinc/82/10/56/568821056.db2.gz FLSBWNNDISDMQG-UHFFFAOYSA-N 0 0 433.574 3.254 50 30 IGEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)C(=O)NC1=S ZINC000015012548 568828160 /nfs/dbraw/zinc/82/81/60/568828160.db2.gz NKQXVZADGTUZCQ-LDADJPATSA-N 0 0 437.521 3.002 50 30 IGEARN C=CCN(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2c(s1)CCCC2 ZINC000015968819 568828872 /nfs/dbraw/zinc/82/88/72/568828872.db2.gz JGJZOHLNSHBXQX-HNNXBMFYSA-N 0 0 439.537 3.365 50 30 IGEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)NCc3ccccc3)C2=O)SC1=S ZINC000016732701 568830401 /nfs/dbraw/zinc/83/04/01/568830401.db2.gz OSTOMBLOWLZHCG-VXPUYCOJSA-N 0 0 449.557 3.107 50 30 IGEARN COc1cccc(C=NNc2[nH]c(=O)nnc2C)c1OCc1ccc(Br)cc1 ZINC000006143384 568845634 /nfs/dbraw/zinc/84/56/34/568845634.db2.gz JDYPBKOARUYKEK-UFFVCSGVSA-N 0 0 444.289 3.269 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1C1CCCC1 ZINC000017099163 568850913 /nfs/dbraw/zinc/85/09/13/568850913.db2.gz OSCKGASFARKJNN-UHFFFAOYSA-N 0 0 434.591 3.319 50 30 IGEARN Cc1c(/N=C2/c3ccccc3N(CN3CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000016249107 568874845 /nfs/dbraw/zinc/87/48/45/568874845.db2.gz QPSPQJNSNQYQET-RWEWTDSWSA-N 0 0 429.524 3.395 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102888393 568890393 /nfs/dbraw/zinc/89/03/93/568890393.db2.gz FHXDCBKFYXBFMI-MRJHHRETSA-N 0 0 432.432 3.376 50 30 IGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC(O)(c1cccs1)c1cccs1 ZINC000090617665 568892662 /nfs/dbraw/zinc/89/26/62/568892662.db2.gz XZJHWHWBUULYLV-UHFFFAOYSA-N 0 0 431.926 3.325 50 30 IGEARN Cc1nc2[nH]c(N(Cc3cccc(C#N)c3)C(=O)c3ccc(Cl)cc3)nn2c(=O)c1C ZINC000064814049 568963939 /nfs/dbraw/zinc/96/39/39/568963939.db2.gz XSIPUIVSVRZQHL-UHFFFAOYSA-N 0 0 432.871 3.407 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnnn2-c2ccccc2)c1C#N ZINC000009882718 569149828 /nfs/dbraw/zinc/14/98/28/569149828.db2.gz JTXLOAMYQLOGOV-UHFFFAOYSA-N 0 0 433.497 3.324 50 30 IGEARN C[C@H](C(=O)Nc1ccccc1C#N)N1C(=O)N[C@](C)(c2ccccc2Br)C1=O ZINC000009883531 569149998 /nfs/dbraw/zinc/14/99/98/569149998.db2.gz ORGOIOFCEWFSKM-MPBGBICISA-N 0 0 441.285 3.115 50 30 IGEARN C[C@@H](C(=O)Nc1ccccc1C#N)N1C(=O)N[C@](C)(c2ccccc2Br)C1=O ZINC000009883529 569150037 /nfs/dbraw/zinc/15/00/37/569150037.db2.gz ORGOIOFCEWFSKM-FKIZINRSSA-N 0 0 441.285 3.115 50 30 IGEARN C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000089913988 569167368 /nfs/dbraw/zinc/16/73/68/569167368.db2.gz RSQZGZIXSYNRLK-UHFFFAOYSA-N 0 0 446.573 3.418 50 30 IGEARN COc1cc(C=NO)cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000252596359 569193299 /nfs/dbraw/zinc/19/32/99/569193299.db2.gz CIPVMIODCBVOKJ-UHFFFAOYSA-N 0 0 440.237 3.434 50 30 IGEARN CCCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@]12c1cc(Br)ccc1NC2=O ZINC000002216670 569203679 /nfs/dbraw/zinc/20/36/79/569203679.db2.gz BAXMQULYVVHJTI-HXUWFJFHSA-N 0 0 449.301 3.046 50 30 IGEARN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OC)c1 ZINC000252634859 569207790 /nfs/dbraw/zinc/20/77/90/569207790.db2.gz WSDZQBKQAQAITJ-UHFFFAOYSA-N 0 0 425.537 3.315 50 30 IGEARN C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCC=C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000101026247 569258678 /nfs/dbraw/zinc/25/86/78/569258678.db2.gz WZERQFNBSBWGLE-HQJTZPOCSA-N 0 0 440.536 3.035 50 30 IGEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=NNC(N)=S)CC[C@@]43C)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253533878 569284056 /nfs/dbraw/zinc/28/40/56/569284056.db2.gz TYBQFRBNYXEIEX-HYLNKNNXSA-N 0 0 445.629 3.433 50 30 IGEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=NNC(N)=S)CC[C@@]43C)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000253533880 569284072 /nfs/dbraw/zinc/28/40/72/569284072.db2.gz TYBQFRBNYXEIEX-IUVLNQRKSA-N 0 0 445.629 3.433 50 30 IGEARN Cn1nc(-c2nc(-c3ccc(F)cc3)no2)c2c1CCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000064566109 569290085 /nfs/dbraw/zinc/29/00/85/569290085.db2.gz RAUWRRDDTUTULW-UHFFFAOYSA-N 0 0 428.427 3.346 50 30 IGEARN Cc1c(NC(=O)NC[C@H](O)c2ccc(Cl)c(F)c2)cccc1N1C(=O)N[C@@H](C)C1=O ZINC000328595743 569317895 /nfs/dbraw/zinc/31/78/95/569317895.db2.gz DACABRCXJFPUKG-GTNSWQLSSA-N 0 0 434.855 3.496 50 30 IGEARN O=C(C#Cc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 ZINC000079110685 569326169 /nfs/dbraw/zinc/32/61/69/569326169.db2.gz GSYLGRYAAYYJCJ-UHFFFAOYSA-N 0 0 442.427 3.064 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000020171877 569354398 /nfs/dbraw/zinc/35/43/98/569354398.db2.gz ZUQPFIZLUYKDEK-NRFANRHFSA-N 0 0 442.462 3.265 50 30 IGEARN CCCOc1c(Br)cc(C=NNC(=S)NC[C@H]2CCCO2)cc1OC ZINC000254736806 569429226 /nfs/dbraw/zinc/42/92/26/569429226.db2.gz GKMBPFDNLABRQA-CYBMUJFWSA-N 0 0 430.368 3.224 50 30 IGEARN N#Cc1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000058160561 569448864 /nfs/dbraw/zinc/44/88/64/569448864.db2.gz CNKWWEPDXYDJKC-UHFFFAOYSA-N 0 0 433.390 3.246 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)sc2C1 ZINC000003417124 569450254 /nfs/dbraw/zinc/45/02/54/569450254.db2.gz VCXWODCWVFJZMI-ZAMGYDSWSA-N 0 0 434.521 3.077 50 30 IGEARN Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(C#N)c(C)c1C ZINC000008708219 569470679 /nfs/dbraw/zinc/47/06/79/569470679.db2.gz FMXLIRNBRZJAHG-UHFFFAOYSA-N 0 0 432.571 3.296 50 30 IGEARN COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1OC ZINC000008834447 569477906 /nfs/dbraw/zinc/47/79/06/569477906.db2.gz DJVVBDMTMJGURG-SFHVURJKSA-N 0 0 445.523 3.213 50 30 IGEARN COc1ccc2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 ZINC000008872385 569480937 /nfs/dbraw/zinc/48/09/37/569480937.db2.gz KPTSOTIJGIVIQP-KOEQRZSOSA-N 0 0 447.543 3.306 50 30 IGEARN CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)N=Nc1cc(OC)ccc1OC ZINC000008926131 569487254 /nfs/dbraw/zinc/48/72/54/569487254.db2.gz NMPWHVSIZWEBIV-MOHJPFBDSA-N 0 0 439.468 3.111 50 30 IGEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 ZINC000008942712 569488694 /nfs/dbraw/zinc/48/86/94/569488694.db2.gz CBZYWWMWCZTULI-HSZRJFAPSA-N 0 0 440.617 3.459 50 30 IGEARN N#Cc1cnn2c1[nH]c(CSc1nnc(-c3ccco3)n1Cc1ccccc1)cc2=O ZINC000040122865 569489656 /nfs/dbraw/zinc/48/96/56/569489656.db2.gz VQTHFYWVAPDXRF-UHFFFAOYSA-N 0 0 429.465 3.499 50 30 IGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000008964632 569491234 /nfs/dbraw/zinc/49/12/34/569491234.db2.gz ZEWZPYNKPVCLLK-FQEVSTJZSA-N 0 0 425.437 3.370 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009043331 569497823 /nfs/dbraw/zinc/49/78/23/569497823.db2.gz ZXGQVKDXLHJYLL-HOGKFDNTSA-N 0 0 438.499 3.278 50 30 IGEARN COc1cccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000009222652 569512769 /nfs/dbraw/zinc/51/27/69/569512769.db2.gz FLMLEDIYDLIYGF-AWEZNQCLSA-N 0 0 426.542 3.262 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1OC ZINC000009236417 569514150 /nfs/dbraw/zinc/51/41/50/569514150.db2.gz YKQILMNLGYBYCR-NRFANRHFSA-N 0 0 431.448 3.272 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009243221 569514826 /nfs/dbraw/zinc/51/48/26/569514826.db2.gz YRWXATBJALZJBK-OAQYLSRUSA-N 0 0 441.480 3.327 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009243223 569514879 /nfs/dbraw/zinc/51/48/79/569514879.db2.gz YRWXATBJALZJBK-NRFANRHFSA-N 0 0 441.480 3.327 50 30 IGEARN N#Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 ZINC000009255080 569516469 /nfs/dbraw/zinc/51/64/69/569516469.db2.gz NEXPUIMJRABINP-UHFFFAOYSA-N 0 0 429.432 3.234 50 30 IGEARN C[C@@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C#N)c2C1 ZINC000009354710 569525134 /nfs/dbraw/zinc/52/51/34/569525134.db2.gz OQTRNWLULIUOLG-CQSZACIVSA-N 0 0 445.566 3.018 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000009453182 569536599 /nfs/dbraw/zinc/53/65/99/569536599.db2.gz PPDRJLDYGLREHR-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN CCOC(=O)COn1c(=O)c2ccccc2nc1NN=Cc1ccc(Cl)c(Cl)c1 ZINC000009460975 569536994 /nfs/dbraw/zinc/53/69/94/569536994.db2.gz HCEKMONOIHDAND-LSHDLFTRSA-N 0 0 435.267 3.141 50 30 IGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3c(F)cccc3F)n1C(C)C)c2=O ZINC000009463212 569537454 /nfs/dbraw/zinc/53/74/54/569537454.db2.gz XMXBZQARRVSNDW-VFCFBJKWSA-N 0 0 433.418 3.430 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC000009510400 569542777 /nfs/dbraw/zinc/54/27/77/569542777.db2.gz UFXQPBCUOJFEMX-OEPKORKXSA-N 0 0 438.880 3.370 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000009579553 569548496 /nfs/dbraw/zinc/54/84/96/569548496.db2.gz ZFVGUCVRBQWITA-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009665027 569557558 /nfs/dbraw/zinc/55/75/58/569557558.db2.gz GZTXSLPHCCZARY-CHWSQXEVSA-N 0 0 432.575 3.173 50 30 IGEARN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3cccc(C#N)c3)cc2C[C@H]1C ZINC000009721868 569563414 /nfs/dbraw/zinc/56/34/14/569563414.db2.gz HGDWQLMMEZWXRH-OAHLLOKOSA-N 0 0 425.510 3.048 50 30 IGEARN COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(Cl)cc2Cl)C1C(=O)c1cccs1 ZINC000010232433 569579327 /nfs/dbraw/zinc/57/93/27/569579327.db2.gz ZJPRCMOQKDTZKS-AWEZNQCLSA-N 0 0 436.280 3.366 50 30 IGEARN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc(C)c(C)c3C#N)CC2)cc1 ZINC000010337688 569581390 /nfs/dbraw/zinc/58/13/90/569581390.db2.gz RONXDYKEQHCMBQ-UHFFFAOYSA-N 0 0 433.555 3.285 50 30 IGEARN COc1cccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)c1 ZINC000013593333 132351379 /nfs/dbraw/zinc/35/13/79/132351379.db2.gz FFIAVTFAQNCECM-UHFFFAOYSA-N 0 0 433.556 3.335 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000009045967 518199018 /nfs/dbraw/zinc/19/90/18/518199018.db2.gz VBZKAYQKUNDJPT-FWRKBDRZSA-N 0 0 434.970 3.180 50 30 IGEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c1 ZINC000024864700 518290283 /nfs/dbraw/zinc/29/02/83/518290283.db2.gz YSTNHAVDKDIWJT-UHFFFAOYSA-N 0 0 440.550 3.492 50 30 IGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1 ZINC000065362023 518328722 /nfs/dbraw/zinc/32/87/22/518328722.db2.gz XGAROGWQKNAETF-FQEVSTJZSA-N 0 0 442.523 3.447 50 30 IGEARN C#Cc1cccc(NC(=O)CNC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)c1 ZINC000040151965 518363522 /nfs/dbraw/zinc/36/35/22/518363522.db2.gz LTSKZZGUFLEBQF-UHFFFAOYSA-N 0 0 438.549 3.126 50 30 IGEARN C=CCN(CC=C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 ZINC000299797022 518760926 /nfs/dbraw/zinc/76/09/26/518760926.db2.gz OHKCYWNRAJTASI-UHFFFAOYSA-N 0 0 444.535 3.295 50 30 IGEARN C=CCN(CC=C)C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1 ZINC000010680600 518764752 /nfs/dbraw/zinc/76/47/52/518764752.db2.gz BITMEXHBRZPANZ-UHFFFAOYSA-N 0 0 449.532 3.465 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O ZINC000012977982 518849322 /nfs/dbraw/zinc/84/93/22/518849322.db2.gz MTMNFEYQELQUAV-UHFFFAOYSA-N 0 0 445.397 3.198 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000036212110 518917208 /nfs/dbraw/zinc/91/72/08/518917208.db2.gz QSGLOTQRWAVKPQ-QHCPKHFHSA-N 0 0 433.552 3.256 50 30 IGEARN C=CCNC(=S)N/N=C/c1ccc(O[C@@H](NC(=O)CC)C(Cl)(Cl)Cl)cc1 ZINC000019833273 518948339 /nfs/dbraw/zinc/94/83/39/518948339.db2.gz PGHVLHBONWGOMS-YVJZOELXSA-N 0 0 437.780 3.272 50 30 IGEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)(C)C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000225368319 518977192 /nfs/dbraw/zinc/97/71/92/518977192.db2.gz OHHSVTBWRAMRJR-HSGJQSDISA-N 0 0 428.525 3.482 50 30 IGEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCC)c(OC)c4)c(=O)n3n2)cc1 ZINC000033168314 519007614 /nfs/dbraw/zinc/00/76/14/519007614.db2.gz SWTYYBUBFBRNHV-XSFVSMFZSA-N 0 0 435.505 3.338 50 30 IGEARN C=CCc1cc(CNC(=O)c2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)cc(OC)c1OC ZINC000095392972 519132746 /nfs/dbraw/zinc/13/27/46/519132746.db2.gz SUEPNBCQUIRGKB-IRXDYDNUSA-N 0 0 425.529 3.371 50 30 IGEARN C=CCc1cc(OC)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000012922887 519132944 /nfs/dbraw/zinc/13/29/44/519132944.db2.gz WQYHMDGJOGWDML-UHFFFAOYSA-N 0 0 430.526 3.226 50 30 IGEARN C=CCc1ccc(OC[C@H](O)Cn2cnc3cc(Cl)c([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000012742612 519140969 /nfs/dbraw/zinc/14/09/69/519140969.db2.gz KSTPDSVAVCULOH-CQSZACIVSA-N 0 0 445.859 3.135 50 30 IGEARN C=CCn1c(SCCC(=O)NC(=O)NC2CCCC2)nc2sc3c(c2c1=O)CCC3 ZINC000024923361 519233950 /nfs/dbraw/zinc/23/39/50/519233950.db2.gz AFPIAJQLTZNKJZ-UHFFFAOYSA-N 0 0 446.598 3.383 50 30 IGEARN C=CCn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000026112987 519244979 /nfs/dbraw/zinc/24/49/79/519244979.db2.gz RTQXFVRJYMRRKB-CQSZACIVSA-N 0 0 434.518 3.453 50 30 IGEARN CC(C)CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000012801633 519657486 /nfs/dbraw/zinc/65/74/86/519657486.db2.gz WWQQGXNUKBQPOL-UHFFFAOYSA-N 0 0 449.536 3.221 50 30 IGEARN CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000049257947 519798099 /nfs/dbraw/zinc/79/80/99/519798099.db2.gz SGSJWJWGRCKQGN-OAQYLSRUSA-N 0 0 443.450 3.209 50 30 IGEARN CCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCCO)SC1=S ZINC000096021901 520051868 /nfs/dbraw/zinc/05/18/68/520051868.db2.gz OVERZQKJDZXKMV-PEZBUJJGSA-N 0 0 446.598 3.270 50 30 IGEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2Cc1cccnc1 ZINC000008892458 520287128 /nfs/dbraw/zinc/28/71/28/520287128.db2.gz ZDZYXUUTBOPYLU-NRFANRHFSA-N 0 0 447.413 3.391 50 30 IGEARN CC1(C)CC(OC(=O)c2ccco2)CC(C)(C)N1OC(=O)c1ccc(-n2cnnn2)cc1 ZINC000001089632 520288805 /nfs/dbraw/zinc/28/88/05/520288805.db2.gz OTSGCBOTMYNVBT-UHFFFAOYSA-N 0 0 439.472 3.206 50 30 IGEARN CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1cccc(C#N)c1 ZINC000020932460 520858235 /nfs/dbraw/zinc/85/82/35/520858235.db2.gz USPSDFBZJFBVHG-HXUWFJFHSA-N 0 0 437.496 3.067 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)ccc1OC ZINC000012412951 521089381 /nfs/dbraw/zinc/08/93/81/521089381.db2.gz NASZFCZDPGXVOD-DMPWYTOCSA-N 0 0 439.464 3.090 50 30 IGEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1 ZINC000013116472 521108638 /nfs/dbraw/zinc/10/86/38/521108638.db2.gz JSILCCAFIJDMKA-QCLNCQLRSA-N 0 0 427.482 3.404 50 30 IGEARN CCOC(=O)c1c(OCCOC(=O)c2cccc(C(F)(F)F)c2)noc1/N=C/N(C)C ZINC000008762712 521415767 /nfs/dbraw/zinc/41/57/67/521415767.db2.gz MMVKZQHTGUPTCC-FOKLQQMPSA-N 0 0 443.378 3.327 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000012438280 521533624 /nfs/dbraw/zinc/53/36/24/521533624.db2.gz FANYPLFQUVIVOA-DVCONVQISA-N 0 0 449.529 3.172 50 30 IGEARN COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000013423873 521940452 /nfs/dbraw/zinc/94/04/52/521940452.db2.gz XNMIZHIKJCMCRA-JEBJBBSMSA-N 0 0 427.482 3.072 50 30 IGEARN COc1cc(C=C2SC(=O)N=C2Nc2ccc3c(c2)OCO3)ccc1OCC(N)=O ZINC000095473711 521957624 /nfs/dbraw/zinc/95/76/24/521957624.db2.gz ZJKZACWXWBBMTQ-REZTVBANSA-N 0 0 427.438 3.020 50 30 IGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1OC ZINC000012418453 523188447 /nfs/dbraw/zinc/18/84/47/523188447.db2.gz IVOVEJHGTXMRLG-UHFFFAOYSA-N 0 0 436.443 3.332 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102865097 523273896 /nfs/dbraw/zinc/27/38/96/523273896.db2.gz BDMPFBTWTRGRKW-YDJIHCHBSA-N 0 0 440.452 3.370 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC ZINC000102721500 523275375 /nfs/dbraw/zinc/27/53/75/523275375.db2.gz QHHRXBGWJGHALY-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN COC(=O)CC(c1cc2cc(OC)ccc2[nH]c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217861729 523340749 /nfs/dbraw/zinc/34/07/49/523340749.db2.gz MKTBKFJFXNLLKW-MRXNPFEDSA-N 0 0 433.416 3.075 50 30 IGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 ZINC000040134695 523786256 /nfs/dbraw/zinc/78/62/56/523786256.db2.gz XWEFQCDXCRUHJL-XDJHFCHBSA-N 0 0 426.292 3.107 50 30 IGEARN CN1CCCCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cn3ccccc3n2)cc1 ZINC000102779559 523790385 /nfs/dbraw/zinc/79/03/85/523790385.db2.gz KZFXFURNRUVETQ-GFMRDNFCSA-N 0 0 425.514 3.180 50 30 IGEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013191955 524034955 /nfs/dbraw/zinc/03/49/55/524034955.db2.gz MNWMMYFZZPOOMV-JWGURIENSA-N 0 0 426.538 3.202 50 30 IGEARN COc1ccccc1CN(C)C(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000022803359 524429433 /nfs/dbraw/zinc/42/94/33/524429433.db2.gz PUKDQHXIYCTRTB-UHFFFAOYSA-N 0 0 444.963 3.213 50 30 IGEARN Cc1cc(N2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)n2c3ccccc3nc2c1C#N ZINC000012629855 525078626 /nfs/dbraw/zinc/07/86/26/525078626.db2.gz XKKWYPVXDQKJID-RTBURBONSA-N 0 0 444.583 3.294 50 30 IGEARN Cc1ccc(NC(=O)[C@@H](C#N)c2nccn2Cc2ccccc2)cc1N1CCCS1(=O)=O ZINC000095453866 525187093 /nfs/dbraw/zinc/18/70/93/525187093.db2.gz VTBQWQCKYSHAGU-FQEVSTJZSA-N 0 0 449.536 3.026 50 30 IGEARN COc1ccc([C@@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)cc1OC ZINC000012446018 525236444 /nfs/dbraw/zinc/23/64/44/525236444.db2.gz IRJYEJSGFAOIQU-KRWDZBQOSA-N 0 0 447.491 3.013 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccccc3F)C2)cc1OC ZINC000018199095 525400281 /nfs/dbraw/zinc/40/02/81/525400281.db2.gz JXZRHFQEQXYFML-ASSNKEHSSA-N 0 0 435.459 3.432 50 30 IGEARN Cc1ccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccc(Br)cc3)CC2)s1 ZINC000095468706 525544189 /nfs/dbraw/zinc/54/41/89/525544189.db2.gz CPJAHNCKTMTVLY-INIZCTEOSA-N 0 0 440.388 3.390 50 30 IGEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1C#N ZINC000023907949 525686156 /nfs/dbraw/zinc/68/61/56/525686156.db2.gz UTSCTWQULKQPDA-UHFFFAOYSA-N 0 0 446.530 3.320 50 30 IGEARN Cc1c(N/N=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)F)c(=O)n(-c2ccccc2)n1C ZINC000004292637 525821338 /nfs/dbraw/zinc/82/13/38/525821338.db2.gz NPTYKOSDMVOGRT-YZSQISJMSA-N 0 0 442.401 3.217 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000012377901 526023019 /nfs/dbraw/zinc/02/30/19/526023019.db2.gz SRLMPJMOXXKYDM-HXUWFJFHSA-N 0 0 426.538 3.357 50 30 IGEARN CSc1cccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000021522251 526137104 /nfs/dbraw/zinc/13/71/04/526137104.db2.gz MLXGLWVIRKDRJL-IAGOWNOFSA-N 0 0 433.580 3.150 50 30 IGEARN O=C(ON1C(=O)CCC1=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000100004958 526432696 /nfs/dbraw/zinc/43/26/96/526432696.db2.gz JZBHVBQPWXZALQ-FQEVSTJZSA-N 0 0 434.448 3.007 50 30 IGEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cc3ccccc3nc2Cl)cc1 ZINC000013016163 526462499 /nfs/dbraw/zinc/46/24/99/526462499.db2.gz AWLPFENMMAXILM-UHFFFAOYSA-N 0 0 429.885 3.437 50 30 IGEARN N#CCCSc1ccccc1NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O ZINC000095953410 526463173 /nfs/dbraw/zinc/46/31/73/526463173.db2.gz TXWBEKASKABADR-QHCPKHFHSA-N 0 0 434.521 3.414 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000247716909 526503678 /nfs/dbraw/zinc/50/36/78/526503678.db2.gz NWJZFSKIYHAFQR-ICLZECGLSA-N 0 0 438.462 3.467 50 30 IGEARN N#Cc1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)c1 ZINC000021363872 526718285 /nfs/dbraw/zinc/71/82/85/526718285.db2.gz UWHYMAPAANEAKI-UHFFFAOYSA-N 0 0 430.537 3.406 50 30 IGEARN O=C(CN1CCCc2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000021821735 526760249 /nfs/dbraw/zinc/76/02/49/526760249.db2.gz SVGCOXWYJYVLNM-UHFFFAOYSA-N 0 0 440.569 3.329 50 30 IGEARN NC(=NOCC(=O)NCc1ccc(F)cc1)c1ccc(COc2ccccc2F)cc1 ZINC000058023749 526809947 /nfs/dbraw/zinc/80/99/47/526809947.db2.gz LVBUHPLOOZADTB-UHFFFAOYSA-N 0 0 425.435 3.497 50 30 IGEARN N=C1N(c2ccccc2)C(=O)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 ZINC000016133835 526839427 /nfs/dbraw/zinc/83/94/27/526839427.db2.gz YUCNIIUVDZYIKS-UHFFFAOYSA-N 0 0 428.408 3.377 50 30 IGEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1cccnc1 ZINC000020575870 527139131 /nfs/dbraw/zinc/13/91/31/527139131.db2.gz AUDBEUQMMRMMMC-PDGQHHTCSA-N 0 0 429.498 3.446 50 30 IGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 ZINC000013685367 527605719 /nfs/dbraw/zinc/60/57/19/527605719.db2.gz BOFALTUPRYMCLU-FQEVSTJZSA-N 0 0 437.475 3.041 50 30 IGEARN FC(F)(F)c1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1 ZINC000009296679 527685097 /nfs/dbraw/zinc/68/50/97/527685097.db2.gz ATCYDLVNSQFSCG-ZVHZXABRSA-N 0 0 435.454 3.163 50 30 IGEARN COc1ccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)cc1 ZINC000009410187 536766749 /nfs/dbraw/zinc/76/67/49/536766749.db2.gz LCLYEUINDHAYRK-UHFFFAOYSA-N 0 0 433.556 3.335 50 30 IGEARN COc1cc(/C=N/O)cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000000668869 555529925 /nfs/dbraw/zinc/52/99/25/555529925.db2.gz CIPVMIODCBVOKJ-DJKKODMXSA-N 0 0 440.237 3.434 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000000816012 555562541 /nfs/dbraw/zinc/56/25/41/555562541.db2.gz TVOSLVCDHBODFG-IBGZPJMESA-N 0 0 431.330 3.276 50 30 IGEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002373889 555773717 /nfs/dbraw/zinc/77/37/17/555773717.db2.gz IGMYNQSKTQUAFD-RPPGKUMJSA-N 0 0 427.493 3.435 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004855442 556016317 /nfs/dbraw/zinc/01/63/17/556016317.db2.gz YTSTWXPUNYOLBE-OPAMFIHVSA-N 0 0 427.497 3.481 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12c1ccccc1NC2=O ZINC000006545786 556093906 /nfs/dbraw/zinc/09/39/06/556093906.db2.gz XQDHFJMJHJBIOX-ODCWNRFASA-N 0 0 430.460 3.041 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3C)C2)[C@]12c1ccccc1NC2=O ZINC000006545789 556093911 /nfs/dbraw/zinc/09/39/11/556093911.db2.gz AIEFIJJVTZQOCU-QWXGXRTQSA-N 0 0 444.487 3.349 50 30 IGEARN CCN1C(=O)[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000008921849 556233340 /nfs/dbraw/zinc/23/33/40/556233340.db2.gz CANRHKOBTYKTKM-FHOSRQNYSA-N 0 0 444.281 3.405 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009380527 556287001 /nfs/dbraw/zinc/28/70/01/556287001.db2.gz NWXZXFKICAUTIC-GOSISDBHSA-N 0 0 446.297 3.418 50 30 IGEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCC(N)=O)c(OCC)c3)S2)cc1 ZINC000013880731 556325957 /nfs/dbraw/zinc/32/59/57/556325957.db2.gz UARNELVKVSOMHG-XDHOZWIPSA-N 0 0 441.509 3.240 50 30 IGEARN COc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2c(C)nn(C)c2C)c1 ZINC000032972435 556590555 /nfs/dbraw/zinc/59/05/55/556590555.db2.gz CIFHZYNERIFICT-UHFFFAOYSA-N 0 0 435.484 3.172 50 30 IGEARN CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859766 556664139 /nfs/dbraw/zinc/66/41/39/556664139.db2.gz YDXSSVXWMQKUKR-PQDITWEDSA-N 0 0 432.523 3.385 50 30 IGEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000011913809 556672463 /nfs/dbraw/zinc/67/24/63/556672463.db2.gz ZIUPZKZIILUHHU-FUHWJXTLSA-N 0 0 449.887 3.245 50 30 IGEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CCC[C@@H](c3nnc[nH]3)C2)c1C#N ZINC000072313888 556694428 /nfs/dbraw/zinc/69/44/28/556694428.db2.gz JXMTXYJXPGJEGB-GOSISDBHSA-N 0 0 435.507 3.100 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000013728980 556721160 /nfs/dbraw/zinc/72/11/60/556721160.db2.gz LJQPJOLVXGEQSW-FQEVSTJZSA-N 0 0 436.443 3.094 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000013733674 556722447 /nfs/dbraw/zinc/72/24/47/556722447.db2.gz RLOQTYGZTNNTQS-NRFANRHFSA-N 0 0 432.480 3.219 50 30 IGEARN C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC ZINC000002639441 556801682 /nfs/dbraw/zinc/80/16/82/556801682.db2.gz QTFAXBJRJQUMOJ-UHFFFAOYSA-N 0 0 438.509 3.277 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000019643331 556838095 /nfs/dbraw/zinc/83/80/95/556838095.db2.gz FYFMUFLWXPWPAH-CYFNAFFESA-N 0 0 445.487 3.018 50 30 IGEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000019646230 556840497 /nfs/dbraw/zinc/84/04/97/556840497.db2.gz RCPKNPDCYVEQEE-LCIZUOBNSA-N 0 0 447.553 3.497 50 30 IGEARN CCCn1c2ccccc2nc(N2CCC(NC(=O)Nc3cccc(C#N)c3)CC2)c1=O ZINC000033169741 556884958 /nfs/dbraw/zinc/88/49/58/556884958.db2.gz RSFBAFDGJXQJGR-UHFFFAOYSA-N 0 0 430.512 3.469 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019883592 556937888 /nfs/dbraw/zinc/93/78/88/556937888.db2.gz UBQDKKQNHOVQNF-HXUWFJFHSA-N 0 0 442.537 3.057 50 30 IGEARN CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cccs3)[nH]2)s1 ZINC000020191030 556996299 /nfs/dbraw/zinc/99/62/99/556996299.db2.gz RRYHWXRFXBZEAY-MKMNVTDBSA-N 0 0 426.578 3.007 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c([O-])c1 ZINC000020309600 557007239 /nfs/dbraw/zinc/00/72/39/557007239.db2.gz XWLFBEKVVQBFTB-IBGZPJMESA-N 0 0 430.888 3.194 50 30 IGEARN COC(=O)C(C(=O)CSc1nccn1-c1ccc(OC)cc1)=C1Nc2ccccc2N1 ZINC000023138826 557067095 /nfs/dbraw/zinc/06/70/95/557067095.db2.gz ICNUKILOGVLLRC-UHFFFAOYSA-N 0 0 436.493 3.464 50 30 IGEARN Cc1ccc(-c2ncc(C#N)c(=O)n2CC(=O)NCc2ccccc2Br)cc1 ZINC000049006173 557084795 /nfs/dbraw/zinc/08/47/95/557084795.db2.gz QSQFUXKBTJFCLB-UHFFFAOYSA-N 0 0 437.297 3.169 50 30 IGEARN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000017843456 557125836 /nfs/dbraw/zinc/12/58/36/557125836.db2.gz FTPCMJNQKPNTQE-QHCPKHFHSA-N 0 0 434.540 3.153 50 30 IGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc2c(c1)CCCC2 ZINC000100874805 557197041 /nfs/dbraw/zinc/19/70/41/557197041.db2.gz JRNCRQLPPQKKOX-LNVKXUELSA-N 0 0 427.551 3.156 50 30 IGEARN C#CCn1c2ccc(C)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000100875073 557197045 /nfs/dbraw/zinc/19/70/45/557197045.db2.gz UUBLGNPLNNURHL-FCQUAONHSA-N 0 0 439.562 3.170 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCO2 ZINC000096309643 557197862 /nfs/dbraw/zinc/19/78/62/557197862.db2.gz VEIUKVZTNZQKPE-OAQYLSRUSA-N 0 0 431.448 3.280 50 30 IGEARN Cc1cccc(N2N=C(C(=O)C=C3NCCc4cc5c(cc43)OCCCO5)CCC2=O)c1 ZINC000100941505 557203034 /nfs/dbraw/zinc/20/30/34/557203034.db2.gz FSKGPTLOHWTITJ-QNGOZBTKSA-N 0 0 431.492 3.395 50 30 IGEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N/C(=O)c1cccc(OC)c1OC ZINC000101034614 557214796 /nfs/dbraw/zinc/21/47/96/557214796.db2.gz JJDYSGVQVBVQSC-QZQOTICOSA-N 0 0 432.523 3.051 50 30 IGEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3nc(N)nn32)cc1 ZINC000018198962 557250820 /nfs/dbraw/zinc/25/08/20/557250820.db2.gz MAFAHPUQYNPURB-QRQCRPRQSA-N 0 0 447.495 3.302 50 30 IGEARN Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C#N)cc1 ZINC000018201363 557251069 /nfs/dbraw/zinc/25/10/69/557251069.db2.gz BPPSNDSROWMQFQ-UHFFFAOYSA-N 0 0 440.916 3.001 50 30 IGEARN COc1cccc(Cn2c(=O)nc3ccccc3c2NC(=O)Nc2ccccc2C#N)c1 ZINC000101113910 557256141 /nfs/dbraw/zinc/25/61/41/557256141.db2.gz AAYVLEHMUZZWES-XAYXJRQQSA-N 0 0 425.448 3.391 50 30 IGEARN COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(c3ccccc3F)C2=O)cc1F ZINC000100569912 557264998 /nfs/dbraw/zinc/26/49/98/557264998.db2.gz DQJYUQOQGDYLHU-PKOLSWDWSA-N 0 0 432.452 3.287 50 30 IGEARN COc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000100622461 557266281 /nfs/dbraw/zinc/26/62/81/557266281.db2.gz RCUCYYOVRSRRKV-QFIPXVFZSA-N 0 0 440.540 3.167 50 30 IGEARN Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000101629300 557291871 /nfs/dbraw/zinc/29/18/71/557291871.db2.gz AOLKGVKQKRHVNY-BGYRXZFFSA-N 0 0 437.521 3.343 50 30 IGEARN Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000101629067 557291925 /nfs/dbraw/zinc/29/19/25/557291925.db2.gz RHGPSNPDLPOBFP-BGYRXZFFSA-N 0 0 437.521 3.343 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000102406967 557301814 /nfs/dbraw/zinc/30/18/14/557301814.db2.gz CKCHIGMROCULLO-RWUVGJFLSA-N 0 0 441.509 3.462 50 30 IGEARN N#Cc1c(NC(=O)CCN2CCN(C(=O)N3CCCCC3)CC2)sc2c1CCCCC2 ZINC000014135729 557309018 /nfs/dbraw/zinc/30/90/18/557309018.db2.gz ULWSPKOYLYSCHQ-UHFFFAOYSA-N 0 0 443.617 3.441 50 30 IGEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000014201449 557316558 /nfs/dbraw/zinc/31/65/58/557316558.db2.gz UQQNKNNCHYXFGK-KSSFIOAISA-N 0 0 436.537 3.379 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102436846 557322890 /nfs/dbraw/zinc/32/28/90/557322890.db2.gz VOXIPRRFWYPERY-JBCNATCCSA-N 0 0 441.480 3.176 50 30 IGEARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccc(C#N)cc1 ZINC000004839662 557338632 /nfs/dbraw/zinc/33/86/32/557338632.db2.gz FZWCHBPYKHBXCG-UHFFFAOYSA-N 0 0 425.485 3.210 50 30 IGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000102506804 557339804 /nfs/dbraw/zinc/33/98/04/557339804.db2.gz NPWVEWPJILKDRU-NHFXJNLRSA-N 0 0 429.469 3.454 50 30 IGEARN CCCn1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)ccc1=O ZINC000014677736 557352513 /nfs/dbraw/zinc/35/25/13/557352513.db2.gz MRDXOHRGFXGMPU-UHFFFAOYSA-N 0 0 439.516 3.244 50 30 IGEARN COc1cccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102602747 557357764 /nfs/dbraw/zinc/35/77/64/557357764.db2.gz MONGMCCYJHQDFN-SBONIWPVSA-N 0 0 444.578 3.320 50 30 IGEARN COc1ccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102664862 557362280 /nfs/dbraw/zinc/36/22/80/557362280.db2.gz HFHKJXTVHMBVMB-ANUZPMASSA-N 0 0 444.578 3.320 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000102670158 557362810 /nfs/dbraw/zinc/36/28/10/557362810.db2.gz HURABYDMRMGOGI-RRQHQGNBSA-N 0 0 432.542 3.450 50 30 IGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000102708983 557367574 /nfs/dbraw/zinc/36/75/74/557367574.db2.gz CBXLRCGACMNZQR-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)n1 ZINC000102736748 557371837 /nfs/dbraw/zinc/37/18/37/557371837.db2.gz VLARRMVELHKXLU-LFVOPCPISA-N 0 0 428.920 3.120 50 30 IGEARN N#Cc1ccc(OC[C@H](O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000023805162 557375546 /nfs/dbraw/zinc/37/55/46/557375546.db2.gz ITCUNKYUOLFRFB-MRXNPFEDSA-N 0 0 440.853 3.187 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c(OC)c1 ZINC000102753667 557383460 /nfs/dbraw/zinc/38/34/60/557383460.db2.gz JUXGDJVBPZEAJZ-NHFXJNLRSA-N 0 0 437.452 3.005 50 30 IGEARN COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000100279929 557397342 /nfs/dbraw/zinc/39/73/42/557397342.db2.gz XNMIZHIKJCMCRA-IJCFDHGGSA-N 0 0 427.482 3.072 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000102861777 557402216 /nfs/dbraw/zinc/40/22/16/557402216.db2.gz JMQHEKOUXILONF-NHFXJNLRSA-N 0 0 427.428 3.055 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)c1 ZINC000102932038 557412966 /nfs/dbraw/zinc/41/29/66/557412966.db2.gz AVAXDWPGVVODGJ-MOBKVPTQSA-N 0 0 447.491 3.412 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)c1 ZINC000102932042 557413074 /nfs/dbraw/zinc/41/30/74/557413074.db2.gz AVAXDWPGVVODGJ-HOGKFDNTSA-N 0 0 447.491 3.412 50 30 IGEARN CC(C)C(O)=C(C#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000103503244 557437846 /nfs/dbraw/zinc/43/78/46/557437846.db2.gz WZWXDEOTCSYELS-AWEZNQCLSA-N 0 0 430.448 3.040 50 30 IGEARN CCOc1ccc(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1 ZINC000103927685 557442781 /nfs/dbraw/zinc/44/27/81/557442781.db2.gz LUJFFLJVSMRJEU-JJIBRWJFSA-N 0 0 440.506 3.254 50 30 IGEARN CCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4ccc(C#N)cc4)n3n2)cc1 ZINC000045939075 557548228 /nfs/dbraw/zinc/54/82/28/557548228.db2.gz RPSJUMBNDZXBGC-UHFFFAOYSA-N 0 0 430.493 3.249 50 30 IGEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(OC(C)C)cc4)nn3c2=O)C1=O ZINC000002946144 557691363 /nfs/dbraw/zinc/69/13/63/557691363.db2.gz MAIMBKVXOAGPPO-VXPUYCOJSA-N 0 0 444.516 3.056 50 30 IGEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1 ZINC000012421112 557837770 /nfs/dbraw/zinc/83/77/70/557837770.db2.gz UFAWBUPACRGTTF-UHFFFAOYSA-N 0 0 438.509 3.155 50 30 IGEARN N#Cc1cc2c(=O)n3ccccc3nc2n(-c2nnc(SCc3ccccc3)s2)c1=O ZINC000008611549 562958716 /nfs/dbraw/zinc/95/87/16/562958716.db2.gz ZZHCWQJZRCAJPI-UHFFFAOYSA-N 0 0 444.501 3.014 50 30 IGEARN CC(C)c1ccc(NC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860541 562977633 /nfs/dbraw/zinc/97/76/33/562977633.db2.gz UJNAYPCDHJFMNG-WOJBJXKFSA-N 0 0 443.594 3.481 50 30 IGEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1 ZINC000010022346 562978281 /nfs/dbraw/zinc/97/82/81/562978281.db2.gz MSTHCBDJZCJQIV-DHZHZOJOSA-N 0 0 436.508 3.488 50 30 IGEARN Cc1cc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)n2c3ccccc3nc2c1C#N ZINC000025251809 568650245 /nfs/dbraw/zinc/65/02/45/568650245.db2.gz DXPWPBHIZLDQAZ-UHFFFAOYSA-N 0 0 449.511 3.318 50 30 IGEARN CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000025424720 568657194 /nfs/dbraw/zinc/65/71/94/568657194.db2.gz NWZRQJGEYMZFTH-GOSISDBHSA-N 0 0 445.928 3.245 50 30 IGEARN CC(C)(C)C(=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 ZINC000256948988 568664939 /nfs/dbraw/zinc/66/49/39/568664939.db2.gz PHEOVVDXTQVHAZ-YUVIWOILSA-N 0 0 444.568 3.155 50 30 IGEARN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000005981444 568739920 /nfs/dbraw/zinc/73/99/20/568739920.db2.gz AVFZXEQZNCBPIC-KRWDZBQOSA-N 0 0 441.468 3.441 50 30 IGEARN COC(=O)c1cc(OC)c(OC)cc1NC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000334158382 568750805 /nfs/dbraw/zinc/75/08/05/568750805.db2.gz KREGXOHRLLHPCL-UHFFFAOYSA-N 0 0 436.873 3.359 50 30 IGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(OC)c(OC)c2OC)cc1 ZINC000016789667 568792775 /nfs/dbraw/zinc/79/27/75/568792775.db2.gz WQENQRBORNTDFV-CIAFOILYSA-N 0 0 429.502 3.236 50 30 IGEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncc([N+](=O)[O-])s3)nc21 ZINC000006073589 568805711 /nfs/dbraw/zinc/80/57/11/568805711.db2.gz ZKNWHMDDZWMRRG-UHFFFAOYSA-N 0 0 427.471 3.261 50 30 IGEARN C=CCNc1nnc(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)s1 ZINC000008745183 568816339 /nfs/dbraw/zinc/81/63/39/568816339.db2.gz QUCFPYMQCGSEIG-UHFFFAOYSA-N 0 0 438.604 3.048 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nnc(C(F)(F)F)s2)nnc1-c1ccncc1 ZINC000010677606 568820054 /nfs/dbraw/zinc/82/00/54/568820054.db2.gz MTMNGXOKFQPEIX-UHFFFAOYSA-N 0 0 427.437 3.127 50 30 IGEARN C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nc2ccccc2c1=O ZINC000015231223 568828322 /nfs/dbraw/zinc/82/83/22/568828322.db2.gz IFCGFNYBLIVZFX-UHFFFAOYSA-N 0 0 436.537 3.046 50 30 IGEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C(=O)NC1=S ZINC000000681106 568832042 /nfs/dbraw/zinc/83/20/42/568832042.db2.gz WFUPLUJSJVFFFV-LDADJPATSA-N 0 0 437.521 3.002 50 30 IGEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000001109585 568833173 /nfs/dbraw/zinc/83/31/73/568833173.db2.gz VYPUHWSUKSGIBS-HXUWFJFHSA-N 0 0 430.254 3.171 50 30 IGEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccccc2OC)CC1 ZINC000015786600 568836262 /nfs/dbraw/zinc/83/62/62/568836262.db2.gz NWDWEJQEPQJFIY-UHFFFAOYSA-N 0 0 440.544 3.410 50 30 IGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(F)c(Cl)c2)NC[C@@H]2CCCO2)cc1 ZINC000015868743 568852220 /nfs/dbraw/zinc/85/22/20/568852220.db2.gz PMEYPKPPVRLHOX-SFHVURJKSA-N 0 0 446.910 3.301 50 30 IGEARN COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)c(F)c1 ZINC000023145230 568859428 /nfs/dbraw/zinc/85/94/28/568859428.db2.gz JZBOLQMPDIATHD-IBGZPJMESA-N 0 0 446.588 3.087 50 30 IGEARN C=CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3F)s2)cc1 ZINC000027664581 568863993 /nfs/dbraw/zinc/86/39/93/568863993.db2.gz JFOCTKWHEUUWLX-UHFFFAOYSA-N 0 0 433.486 3.468 50 30 IGEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C1=O ZINC000006194078 568876653 /nfs/dbraw/zinc/87/66/53/568876653.db2.gz ZAKSPQUYXNJMQL-YIRPMMGJSA-N 0 0 434.492 3.293 50 30 IGEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc(Br)c(Br)s1 ZINC000009961109 568884331 /nfs/dbraw/zinc/88/43/31/568884331.db2.gz JOZIVLCYOUDXIC-ZDUSSCGKSA-N 0 0 438.141 3.484 50 30 IGEARN C[C@H]1CCc2c(sc3nnn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c32)C1 ZINC000001784824 568907460 /nfs/dbraw/zinc/90/74/60/568907460.db2.gz GOSLRTYWFBZBKF-JTQLQIEISA-N 0 0 425.539 3.038 50 30 IGEARN Cn1nc(-c2nc(-c3cccc(F)c3)no2)c2c1CCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000064566142 568933018 /nfs/dbraw/zinc/93/30/18/568933018.db2.gz LNQSAJIGXXMUQK-UHFFFAOYSA-N 0 0 428.427 3.346 50 30 IGEARN Cc1ccc(C[C@@H](CO)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000170605334 569143746 /nfs/dbraw/zinc/14/37/46/569143746.db2.gz JCTGILZIJITONM-IBGZPJMESA-N 0 0 434.496 3.051 50 30 IGEARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C#Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000170610910 569145039 /nfs/dbraw/zinc/14/50/39/569145039.db2.gz XGHGKGXUNQLZSZ-UHFFFAOYSA-N 0 0 438.471 3.404 50 30 IGEARN COc1cc(C=NO[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)ccc1OC(F)F ZINC000252467579 569184802 /nfs/dbraw/zinc/18/48/02/569184802.db2.gz SWMDOCJZDIKNIG-MRXNPFEDSA-N 0 0 433.455 3.384 50 30 IGEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1 ZINC000002522000 569185770 /nfs/dbraw/zinc/18/57/70/569185770.db2.gz MXGZHKNHFZUYLN-SRZZPIQSSA-N 0 0 436.331 3.495 50 30 IGEARN COC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000252624718 569202921 /nfs/dbraw/zinc/20/29/21/569202921.db2.gz PTPPIKDNDLICAT-QGZVFWFLSA-N 0 0 427.482 3.072 50 30 IGEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(OC)c1 ZINC000252669811 569209970 /nfs/dbraw/zinc/20/99/70/569209970.db2.gz ISSSBTJRQVAIRK-UHFFFAOYSA-N 0 0 441.491 3.379 50 30 IGEARN C=CCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S ZINC000002251834 569214078 /nfs/dbraw/zinc/21/40/78/569214078.db2.gz QAFMGNMKWZKCSB-SSZFMOIBSA-N 0 0 444.582 3.309 50 30 IGEARN CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000002376212 569289407 /nfs/dbraw/zinc/28/94/07/569289407.db2.gz RFDDSOKKPJPZHR-LJQANCHMSA-N 0 0 441.944 3.074 50 30 IGEARN C[C@@H](OC(=O)c1cc(O)cc(C#N)c1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000225411281 569299076 /nfs/dbraw/zinc/29/90/76/569299076.db2.gz NFFYJXJQBFYKQW-CYBMUJFWSA-N 0 0 440.411 3.223 50 30 IGEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002404348 569299980 /nfs/dbraw/zinc/29/99/80/569299980.db2.gz JJSIRRNDZMMPAR-FSJBWODESA-N 0 0 434.506 3.338 50 30 IGEARN N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000013138214 569311540 /nfs/dbraw/zinc/31/15/40/569311540.db2.gz DQPGWTXZWJHQOR-UHFFFAOYSA-N 0 0 448.888 3.159 50 30 IGEARN COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]12 ZINC000070664954 569315204 /nfs/dbraw/zinc/31/52/04/569315204.db2.gz BGBZKQHGZSYVSB-NVSPUQMWSA-N 0 0 426.509 3.362 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1Cl ZINC000020059162 569333037 /nfs/dbraw/zinc/33/30/37/569333037.db2.gz ZWEPNJXOJAAVQM-INIZCTEOSA-N 0 0 435.867 3.001 50 30 IGEARN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccnc1 ZINC000020310246 569360047 /nfs/dbraw/zinc/36/00/47/569360047.db2.gz MHJIRLPJAAOSFX-NRFANRHFSA-N 0 0 439.512 3.106 50 30 IGEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(S(=O)(=O)c1ccccc1Cl)C2 ZINC000097077122 569403024 /nfs/dbraw/zinc/40/30/24/569403024.db2.gz XCKNMYVRGUHJEH-OAQYLSRUSA-N 0 0 448.976 3.446 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 ZINC000002494148 569405734 /nfs/dbraw/zinc/40/57/34/569405734.db2.gz HFRRAEUKBADABU-UHFFFAOYSA-N 0 0 442.472 3.491 50 30 IGEARN Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000002628201 569411847 /nfs/dbraw/zinc/41/18/47/569411847.db2.gz NCWJOXDUIHNARK-CYBMUJFWSA-N 0 0 439.537 3.273 50 30 IGEARN N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 ZINC000028849894 569422901 /nfs/dbraw/zinc/42/29/01/569422901.db2.gz XBGFDGCZKNOCBD-UHFFFAOYSA-N 0 0 433.439 3.199 50 30 IGEARN N#Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(Cc3ccc(Cl)cc3)c2=O)cc1 ZINC000057473168 569435713 /nfs/dbraw/zinc/43/57/13/569435713.db2.gz GEVVUNORLPKVNJ-UHFFFAOYSA-N 0 0 444.878 3.375 50 30 IGEARN N#Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 ZINC000003360418 569447872 /nfs/dbraw/zinc/44/78/72/569447872.db2.gz PFECFRGYLVAMPN-OAQYLSRUSA-N 0 0 435.480 3.452 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(F)cc1 ZINC000003437510 569451030 /nfs/dbraw/zinc/45/10/30/569451030.db2.gz BAXBGCDZNFPBKM-CYBMUJFWSA-N 0 0 425.489 3.488 50 30 IGEARN CCn1c(Sc2ccc(C#N)cn2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000058614895 569456490 /nfs/dbraw/zinc/45/64/90/569456490.db2.gz MJYHRHCCMFRERW-UHFFFAOYSA-N 0 0 440.554 3.167 50 30 IGEARN COc1cc(/C=N/C2C3(C)CN4CC2(C)CN(C3)C4c2ccc3c(c2)OCO3)ccc1O ZINC000032105697 569460256 /nfs/dbraw/zinc/46/02/56/569460256.db2.gz YGSGOXRYUQDYRZ-NSKAYECMSA-N 0 0 435.524 3.273 50 30 IGEARN N#CCSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N21 ZINC000008661762 569469864 /nfs/dbraw/zinc/46/98/64/569469864.db2.gz KJLNEDSQYOFFLO-GOSISDBHSA-N 0 0 435.484 3.138 50 30 IGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1 ZINC000008784622 569475868 /nfs/dbraw/zinc/47/58/68/569475868.db2.gz DNKZGFRSFSJRAL-ZDUSSCGKSA-N 0 0 436.497 3.077 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCOC)C1=O ZINC000008867336 569480249 /nfs/dbraw/zinc/48/02/49/569480249.db2.gz UTEPMJNWKSFDBE-AREMUKBSSA-N 0 0 444.487 3.288 50 30 IGEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)cc(OC)c1OC ZINC000009190046 569510503 /nfs/dbraw/zinc/51/05/03/569510503.db2.gz YWFDAIXEBRXIIU-MCMMXHMISA-N 0 0 448.479 3.425 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(I)cc3)cc2C1=O ZINC000009254600 569516386 /nfs/dbraw/zinc/51/63/86/569516386.db2.gz MLQHKWQMSJZKSV-UHFFFAOYSA-N 0 0 432.217 3.326 50 30 IGEARN O=[N+]([O-])c1ccc2c(ccc(O)c2CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 ZINC000009310358 569521702 /nfs/dbraw/zinc/52/17/02/569521702.db2.gz FZSGQNLLXRQFBT-OEAKJJBVSA-N 0 0 448.487 3.285 50 30 IGEARN C[C@@H]1CCCC(N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1 ZINC000009357162 569525567 /nfs/dbraw/zinc/52/55/67/569525567.db2.gz VOAZSGCBRGLDEG-ZORNCKGLSA-N 0 0 428.924 3.113 50 30 IGEARN COc1ccccc1N1/C(=N/C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009448833 569536111 /nfs/dbraw/zinc/53/61/11/569536111.db2.gz CJZXTCPYFKOKRP-LLKIIMBPSA-N 0 0 444.578 3.320 50 30 IGEARN CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009448785 569536117 /nfs/dbraw/zinc/53/61/17/569536117.db2.gz PMULJQVOEVFKBT-RXUIDFICSA-N 0 0 444.578 3.490 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000009449598 569536207 /nfs/dbraw/zinc/53/62/07/569536207.db2.gz WJBPHUWCJZLMQO-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000009453188 569536567 /nfs/dbraw/zinc/53/65/67/569536567.db2.gz PPDRJLDYGLREHR-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC000009510402 569542765 /nfs/dbraw/zinc/54/27/65/569542765.db2.gz UFXQPBCUOJFEMX-CQABLMBNSA-N 0 0 438.880 3.370 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1ccccc1N(Cc1ccccc1)C2=O ZINC000009510382 569542772 /nfs/dbraw/zinc/54/27/72/569542772.db2.gz CGSOBBYHHVUUPI-SANMLTNESA-N 0 0 444.487 3.242 50 30 IGEARN O=C(Cc1c(F)cccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000009579752 569548602 /nfs/dbraw/zinc/54/86/02/569548602.db2.gz WWJYTXDCEZCXHI-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCc1cccc(C#N)c1 ZINC000009647084 569556373 /nfs/dbraw/zinc/55/63/73/569556373.db2.gz BGCNDHKAYMGCRI-UHFFFAOYSA-N 0 0 442.566 3.241 50 30 IGEARN COc1ccc(Br)c(C(=O)NCC2CCN(c3ncccc3C#N)CC2)c1 ZINC000070929378 569563577 /nfs/dbraw/zinc/56/35/77/569563577.db2.gz RRJARRUWHWCDQS-UHFFFAOYSA-N 0 0 429.318 3.371 50 30 IGEARN C=CCn1cc(C(=O)N[C@H](C)CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009731265 569564563 /nfs/dbraw/zinc/56/45/63/569564563.db2.gz PWBRSSFDTSUQCW-QGZVFWFLSA-N 0 0 445.585 3.281 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)sc2C1 ZINC000009884468 569572722 /nfs/dbraw/zinc/57/27/22/569572722.db2.gz QLWVRVVFDAHWBX-LFPIHBKWSA-N 0 0 448.548 3.467 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009580811 518424331 /nfs/dbraw/zinc/42/43/31/518424331.db2.gz XWWZNORSVQBVRM-JGNZBCPXSA-N 0 0 442.562 3.123 50 30 IGEARN C/N=C1\S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C(=O)N1C ZINC000008461786 518571956 /nfs/dbraw/zinc/57/19/56/518571956.db2.gz WOJYCUUESAWVSN-CVAKKSDJSA-N 0 0 436.125 3.458 50 30 IGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 ZINC000014889134 518688032 /nfs/dbraw/zinc/68/80/32/518688032.db2.gz UQERHUHPDSYXPP-UZUQRXQVSA-N 0 0 432.536 3.194 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C(=O)NCC ZINC000036122534 518752831 /nfs/dbraw/zinc/75/28/31/518752831.db2.gz ROIZCUOQWRZSPO-SFHVURJKSA-N 0 0 443.569 3.479 50 30 IGEARN C=CCN(CC(F)(F)F)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000058103125 518761355 /nfs/dbraw/zinc/76/13/55/518761355.db2.gz JWSYSQBEHSOOFC-JXMROGBWSA-N 0 0 428.432 3.348 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1 ZINC000008442698 518772245 /nfs/dbraw/zinc/77/22/45/518772245.db2.gz MJEOTGGPYKGSCZ-UHFFFAOYSA-N 0 0 429.567 3.485 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 ZINC000002137125 518773456 /nfs/dbraw/zinc/77/34/56/518773456.db2.gz NCSZFSNNOHFSEL-UHFFFAOYSA-N 0 0 433.530 3.315 50 30 IGEARN C=CCN([C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccccc1 ZINC000036025822 518803638 /nfs/dbraw/zinc/80/36/38/518803638.db2.gz WKDSFRLMBMGSLL-QGZVFWFLSA-N 0 0 432.542 3.360 50 30 IGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000012636875 518842417 /nfs/dbraw/zinc/84/24/17/518842417.db2.gz XDWDMEAYSFKOGD-HLGQQVFSSA-N 0 0 447.513 3.029 50 30 IGEARN C=CCN1c2ccc(Br)cc2/C(=c2\sc3nc4ccccc4n3c2=O)C1=O ZINC000012343763 518874496 /nfs/dbraw/zinc/87/44/96/518874496.db2.gz UTBDLZBOKRHCMN-WUKNDPDISA-N 0 0 438.306 3.122 50 30 IGEARN C=CCN1c2ccccc2[C@]2(c3c(oc4ccccc4c3=O)C(=O)N2CCCOCC)C1=O ZINC000008915534 518880863 /nfs/dbraw/zinc/88/08/63/518880863.db2.gz RKZFVUZFSLYFQT-SANMLTNESA-N 0 0 444.487 3.452 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000036212111 518927947 /nfs/dbraw/zinc/92/79/47/518927947.db2.gz QSGLOTQRWAVKPQ-HSZRJFAPSA-N 0 0 433.552 3.256 50 30 IGEARN C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCCCc2ccccc2)c1=O ZINC000014982588 518945549 /nfs/dbraw/zinc/94/55/49/518945549.db2.gz IPPYLSBXQLAJCR-UHFFFAOYSA-N 0 0 429.520 3.175 50 30 IGEARN C=CCNC(=S)N/N=C/c1ccc(O[C@H](NC(=O)CC)C(Cl)(Cl)Cl)cc1 ZINC000019833272 518949281 /nfs/dbraw/zinc/94/92/81/518949281.db2.gz PGHVLHBONWGOMS-MNUWJXFPSA-N 0 0 437.780 3.272 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1cccs1 ZINC000001806129 518970594 /nfs/dbraw/zinc/97/05/94/518970594.db2.gz QFRJUDWUWMOSRF-GTVARFKMSA-N 0 0 440.521 3.165 50 30 IGEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000057531413 518972010 /nfs/dbraw/zinc/97/20/10/518972010.db2.gz DMEBZLFXJNWFGN-HXUWFJFHSA-N 0 0 445.475 3.203 50 30 IGEARN C=CCOC(=O)c1sc2[nH]c(CN(Cc3ccccc3)C[C@@H](C)O)nc(=O)c2c1C ZINC000036207350 518982307 /nfs/dbraw/zinc/98/23/07/518982307.db2.gz QKVNCLBQAVRJSF-CQSZACIVSA-N 0 0 427.526 3.019 50 30 IGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cc(Br)ccc1OC ZINC000009249801 519079902 /nfs/dbraw/zinc/07/99/02/519079902.db2.gz UITKBXMLKLJFKQ-GFCCVEGCSA-N 0 0 436.331 3.304 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)[C@H](C)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000012900918 519140821 /nfs/dbraw/zinc/14/08/21/519140821.db2.gz XGZCDEYMWGWZOJ-HNAYVOBHSA-N 0 0 428.460 3.160 50 30 IGEARN C=CCn1c(=O)c2c(nc1SCNC(=O)c1ccc3c(c1)OCO3)sc1c2CCC1 ZINC000003245234 519156906 /nfs/dbraw/zinc/15/69/06/519156906.db2.gz FQHAFZYEYKEMEO-UHFFFAOYSA-N 0 0 441.534 3.341 50 30 IGEARN C=CCn1c(CN(C[C@H]2CCCO2)C(=O)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031249 519180656 /nfs/dbraw/zinc/18/06/56/519180656.db2.gz OZPNHDLOEOKLNQ-OAQYLSRUSA-N 0 0 445.585 3.207 50 30 IGEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc2c(c1)n(C)c(=O)n2C ZINC000012428045 519191560 /nfs/dbraw/zinc/19/15/60/519191560.db2.gz SHXLEHCRTJHZCM-UHFFFAOYSA-N 0 0 433.537 3.220 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1 ZINC000002386763 519212149 /nfs/dbraw/zinc/21/21/49/519212149.db2.gz MKAWNSPFTNRLEF-UHFFFAOYSA-N 0 0 438.513 3.224 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccncc1 ZINC000009817464 519223373 /nfs/dbraw/zinc/22/33/73/519223373.db2.gz QIDUDRRQBDLPBV-UHFFFAOYSA-N 0 0 434.525 3.149 50 30 IGEARN C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000025207549 519229979 /nfs/dbraw/zinc/22/99/79/519229979.db2.gz FRGWZLRDCQLENZ-MRXNPFEDSA-N 0 0 436.603 3.170 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NCc2ccc(F)cc2)c1C ZINC000064813560 519270517 /nfs/dbraw/zinc/27/05/17/519270517.db2.gz FNIDJONIYJGYKR-UHFFFAOYSA-N 0 0 431.471 3.050 50 30 IGEARN CCCCCCCNC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F ZINC000003020973 520056122 /nfs/dbraw/zinc/05/61/22/520056122.db2.gz ARTQWKJPMVVRKG-UHFFFAOYSA-N 0 0 442.553 3.054 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000020029074 520211793 /nfs/dbraw/zinc/21/17/93/520211793.db2.gz GORDACQYQHJFRY-VIZZQPHQSA-N 0 0 427.497 3.261 50 30 IGEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000033834320 520255141 /nfs/dbraw/zinc/25/51/41/520255141.db2.gz NUEUSWJQNPLUQC-XMLVGPMBSA-N 0 0 445.512 3.171 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC ZINC000101316013 520503130 /nfs/dbraw/zinc/50/31/30/520503130.db2.gz YOUFKGUSCCVDFA-CFSSXQINSA-N 0 0 427.497 3.261 50 30 IGEARN CCOc1cc(C=NNC2=NC(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3)S2)ccc1O ZINC000002739414 520639382 /nfs/dbraw/zinc/63/93/82/520639382.db2.gz HFNKRPAMILIUEE-CBVHTYNASA-N 0 0 446.916 3.395 50 30 IGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000019720106 520825800 /nfs/dbraw/zinc/82/58/00/520825800.db2.gz RBNKVQVDBZDTJT-NYHFZMIOSA-N 0 0 435.476 3.483 50 30 IGEARN CCOc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OCC ZINC000004478050 520854620 /nfs/dbraw/zinc/85/46/20/520854620.db2.gz UUTHMFAKBGIULV-XQNSMLJCSA-N 0 0 425.537 3.315 50 30 IGEARN CCOc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OCC)c1 ZINC000004738146 520855050 /nfs/dbraw/zinc/85/50/50/520855050.db2.gz XGHMRVHSZSNJTK-XQNSMLJCSA-N 0 0 425.537 3.315 50 30 IGEARN CCCCOc1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009489352 520894709 /nfs/dbraw/zinc/89/47/09/520894709.db2.gz SOUXXVSIWXZFKF-IBGZPJMESA-N 0 0 437.540 3.464 50 30 IGEARN CCOC(=O)c1nnn(N=Cc2cccc(F)c2)c1OCC(=O)c1ccc(Cl)cc1 ZINC000001418391 521606346 /nfs/dbraw/zinc/60/63/46/521606346.db2.gz FQEKSQHAJZJAAN-FOKLQQMPSA-N 0 0 430.823 3.391 50 30 IGEARN COc1cc(-c2nnc(SCC(=O)[C@H](C#N)c3nc(C)cs3)o2)cc(OC)c1OC ZINC000013017168 521908922 /nfs/dbraw/zinc/90/89/22/521908922.db2.gz CHVOUFVLCXGHON-LBPRGKRZSA-N 0 0 446.510 3.496 50 30 IGEARN COC(=O)c1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCc2ccncc2)c1 ZINC000035481090 522219873 /nfs/dbraw/zinc/21/98/73/522219873.db2.gz QGGYBWPJSBWNEF-UHFFFAOYSA-N 0 0 448.479 3.284 50 30 IGEARN COc1cc2c(cc1OC)C(NN=Cc1cc(OC)c(OC)c(OC)c1)=NC(C)(C)C2 ZINC000002312251 523024036 /nfs/dbraw/zinc/02/40/36/523024036.db2.gz ZOOAXXBFTBITDP-ZMOGYAJESA-N 0 0 427.501 3.435 50 30 IGEARN COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)c(OC)c1 ZINC000020767024 523463915 /nfs/dbraw/zinc/46/39/15/523463915.db2.gz KGTIDTQYKZUZTH-UHFFFAOYSA-N 0 0 430.480 3.337 50 30 IGEARN COc1ccc(C(=O)N=C(Nc2cccc(Cl)c2C)N2CCN(C=O)CC2)cc1F ZINC000040451011 523546285 /nfs/dbraw/zinc/54/62/85/523546285.db2.gz AZJQKIQFASOSMG-UHFFFAOYSA-N 0 0 432.883 3.178 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1F ZINC000013689548 523556498 /nfs/dbraw/zinc/55/64/98/523556498.db2.gz LRLNVEUBCDMUAT-FQEVSTJZSA-N 0 0 436.443 3.094 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1 ZINC000239165162 523663092 /nfs/dbraw/zinc/66/30/92/523663092.db2.gz NOVYKYZGGOZTSQ-YHJVDBJQSA-N 0 0 427.497 3.260 50 30 IGEARN COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F ZINC000253499867 523805230 /nfs/dbraw/zinc/80/52/30/523805230.db2.gz QJKIDXTXZKTSLZ-GZRQVVDOSA-N 0 0 444.499 3.454 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1OC ZINC000102661467 523810441 /nfs/dbraw/zinc/81/04/41/523810441.db2.gz OULYYLCBCQYDHS-QGZVFWFLSA-N 0 0 431.448 3.444 50 30 IGEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)c2c1 ZINC000035457588 524060995 /nfs/dbraw/zinc/06/09/95/524060995.db2.gz SIGXOPJNRHXDEN-UHFFFAOYSA-N 0 0 434.540 3.251 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000013691072 524107691 /nfs/dbraw/zinc/10/76/91/524107691.db2.gz SHXQHVUSGRRKBM-HXUWFJFHSA-N 0 0 448.479 3.217 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1OC ZINC000013548952 524111580 /nfs/dbraw/zinc/11/15/80/524111580.db2.gz IZQGVSRVSDHIOB-LJQANCHMSA-N 0 0 437.452 3.162 50 30 IGEARN Cc1ccc(CCNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)cc1 ZINC000021354576 524334588 /nfs/dbraw/zinc/33/45/88/524334588.db2.gz ITYNVZWWBFUHQN-UHFFFAOYSA-N 0 0 442.519 3.256 50 30 IGEARN C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012930037 524529479 /nfs/dbraw/zinc/52/94/79/524529479.db2.gz PPKLEIOVNSQWJH-SFHVURJKSA-N 0 0 425.554 3.096 50 30 IGEARN COc1ccccc1N1CCN(C[C@H]2C(=O)O[C@@H]3C4=C(C)C(=O)C=C[C@]4(C)CC[C@@H]23)CC1 ZINC000059408813 524558144 /nfs/dbraw/zinc/55/81/44/524558144.db2.gz ZPFCKLJVWGPBDI-KQFQIQHFSA-N 0 0 436.552 3.231 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000009660438 525232468 /nfs/dbraw/zinc/23/24/68/525232468.db2.gz YXNGFCLZJLXRTD-OYHNWAKOSA-N 0 0 433.468 3.115 50 30 IGEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=NNC(N)=S)CC[C@]34C)[C@@H]1CCC2=NNC(N)=S ZINC000253533521 525349607 /nfs/dbraw/zinc/34/96/07/525349607.db2.gz MEXIFKWHLHNKJI-ZUPCMDOMSA-N 0 0 434.679 3.408 50 30 IGEARN Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000023881914 525563452 /nfs/dbraw/zinc/56/34/52/525563452.db2.gz JNSHUHPOJGFEMY-UHFFFAOYSA-N 0 0 431.517 3.483 50 30 IGEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)c1C#N ZINC000012683573 525683092 /nfs/dbraw/zinc/68/30/92/525683092.db2.gz KDGMGMCIJGJNNV-JOCHJYFZSA-N 0 0 446.555 3.412 50 30 IGEARN C[C@H](O)Cc1nnc(SCC(=O)Nc2c(C#N)c3c(c4c2CCCC4)CCCC3)n1C ZINC000012401839 525829489 /nfs/dbraw/zinc/82/94/89/525829489.db2.gz CJFUEUWXFFFMRH-AWEZNQCLSA-N 0 0 439.585 3.098 50 30 IGEARN COc1cccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009448962 525927414 /nfs/dbraw/zinc/92/74/14/525927414.db2.gz QPZSUMJJOKXITO-DBWZVEGISA-N 0 0 436.599 3.263 50 30 IGEARN Cc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1 ZINC000008872674 525963865 /nfs/dbraw/zinc/96/38/65/525963865.db2.gz RHTQQRVMANAFPE-HYARGMPZSA-N 0 0 434.460 3.114 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009043334 525981550 /nfs/dbraw/zinc/98/15/50/525981550.db2.gz ZXGQVKDXLHJYLL-MOBKVPTQSA-N 0 0 438.499 3.278 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000008438782 526267936 /nfs/dbraw/zinc/26/79/36/526267936.db2.gz JUXIXZFVMXWAEE-FQEVSTJZSA-N 0 0 426.900 3.251 50 30 IGEARN N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 ZINC000012566473 526672960 /nfs/dbraw/zinc/67/29/60/526672960.db2.gz GVLMQRVZFYNWFP-UHFFFAOYSA-N 0 0 433.917 3.404 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1 ZINC000012757873 526749281 /nfs/dbraw/zinc/74/92/81/526749281.db2.gz RHUGXCDXAQTNIK-UHFFFAOYSA-N 0 0 437.546 3.433 50 30 IGEARN NC(=NN=Cc1cccs1)Sc1cc(O)n(-c2ccc(Br)cc2)c1O ZINC000096167275 526806349 /nfs/dbraw/zinc/80/63/49/526806349.db2.gz QAAFWTVWOCRMTO-VDLQQMNMSA-N 0 0 437.344 3.225 50 30 IGEARN N=C(NOC(=O)COc1ccc(Cl)cc1Br)c1cccc([N+](=O)[O-])c1 ZINC000012285465 526808734 /nfs/dbraw/zinc/80/87/34/526808734.db2.gz QVTPNNMLEZKKKV-UHFFFAOYSA-N 0 0 428.626 3.253 50 30 IGEARN NC(=O)COc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000016477935 526897823 /nfs/dbraw/zinc/89/78/23/526897823.db2.gz PRDXVEQETXDDRJ-QHCPKHFHSA-N 0 0 443.528 3.364 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(F)cc1 ZINC000009042499 526950601 /nfs/dbraw/zinc/95/06/01/526950601.db2.gz FZWHAQWMIDIABD-LFVOPCPISA-N 0 0 430.501 3.031 50 30 IGEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)C12 ZINC000018198304 527024244 /nfs/dbraw/zinc/02/42/44/527024244.db2.gz LOVNLQFATJFHPC-APBUJDDRSA-N 0 0 437.437 3.392 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317327 527228149 /nfs/dbraw/zinc/22/81/49/527228149.db2.gz NEGZNXYYZBCJGG-JFOZHCFESA-N 0 0 438.933 3.323 50 30 IGEARN O=S(=O)(c1ccc(-c2csc(N=NCc3ccccc3)n2)cc1)N1CCOCC1 ZINC000027019145 527267987 /nfs/dbraw/zinc/26/79/87/527267987.db2.gz WESUYTWBOBCJAR-KGENOOAVSA-N 0 0 428.539 3.277 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 ZINC000071796233 527325704 /nfs/dbraw/zinc/32/57/04/527325704.db2.gz CWLSFHPZQJZSNI-GOTSBHOMSA-N 0 0 445.519 3.402 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1 ZINC000000815983 555562473 /nfs/dbraw/zinc/56/24/73/555562473.db2.gz UDVSDCBCIAUSSZ-IBGZPJMESA-N 0 0 449.320 3.415 50 30 IGEARN NS(=O)(=O)c1ccc(-c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)o2)cc1 ZINC000001129566 555643690 /nfs/dbraw/zinc/64/36/90/555643690.db2.gz GOIYZCFXEUKYSA-UHFFFAOYSA-N 0 0 438.505 3.295 50 30 IGEARN CN(C)c1ccc(C=NNC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000001248619 555687528 /nfs/dbraw/zinc/68/75/28/555687528.db2.gz LFGKFHCAHGOCSQ-ORWNMUSCSA-N 0 0 429.933 3.356 50 30 IGEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000001795870 555716323 /nfs/dbraw/zinc/71/63/23/555716323.db2.gz RFVVHUDHIDAHAY-HXUWFJFHSA-N 0 0 426.900 3.251 50 30 IGEARN COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002308060 555767571 /nfs/dbraw/zinc/76/75/71/555767571.db2.gz BNSJADPSPUNZKO-QUCCMNQESA-N 0 0 445.523 3.142 50 30 IGEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000002345469 555770458 /nfs/dbraw/zinc/77/04/58/555770458.db2.gz HMSSLZJPFHAQMQ-FSJBWODESA-N 0 0 434.506 3.338 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000004125860 555965749 /nfs/dbraw/zinc/96/57/49/555965749.db2.gz NASSPGQTAWDCDY-GOSISDBHSA-N 0 0 432.929 3.312 50 30 IGEARN O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1 ZINC000006039466 556072891 /nfs/dbraw/zinc/07/28/91/556072891.db2.gz AHOAKRHQEUBTFT-NPLBWUPPSA-N 0 0 432.354 3.239 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008738245 556205092 /nfs/dbraw/zinc/20/50/92/556205092.db2.gz GVIHYASZDZELRP-HXUWFJFHSA-N 0 0 441.480 3.327 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009019054 556241325 /nfs/dbraw/zinc/24/13/25/556241325.db2.gz VXOJTIRWNLGBKY-IBGZPJMESA-N 0 0 426.425 3.137 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)NC)C(=O)N2CCc2ccccc2)cc1 ZINC000009846492 556313431 /nfs/dbraw/zinc/31/34/31/556313431.db2.gz FRMXYSUPTRBOFH-APPAOHSRSA-N 0 0 439.537 3.174 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@]12c1ccccc1NC2=O ZINC000009846889 556313461 /nfs/dbraw/zinc/31/34/61/556313461.db2.gz BLNRTFYVKFKKMN-HWRSSNJWSA-N 0 0 448.450 3.180 50 30 IGEARN O=C(CN1CCN(C(=O)NCC#Cc2ccccc2)CC1)Nc1ccccc1C(F)(F)F ZINC000032802876 556365368 /nfs/dbraw/zinc/36/53/68/556365368.db2.gz OCHVLKQVJHJDJG-UHFFFAOYSA-N 0 0 444.457 3.023 50 30 IGEARN COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O ZINC000015013297 556484155 /nfs/dbraw/zinc/48/41/55/556484155.db2.gz AWTKRKZWZQHCAP-QNQNADBQSA-N 0 0 425.510 3.471 50 30 IGEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1 ZINC000015305181 556517644 /nfs/dbraw/zinc/51/76/44/556517644.db2.gz RCHGZUJPDZLQFU-COPMAWBXSA-N 0 0 427.526 3.362 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(Br)cc1F ZINC000015428358 556527122 /nfs/dbraw/zinc/52/71/22/556527122.db2.gz BERGPYIWZFHIJP-UHFFFAOYSA-N 0 0 440.294 3.311 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000013633937 556540159 /nfs/dbraw/zinc/54/01/59/556540159.db2.gz LMXCPZZQHUDSOT-SFHVURJKSA-N 0 0 427.482 3.086 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894523 556562203 /nfs/dbraw/zinc/56/22/03/556562203.db2.gz UGDAJKIKSDAHII-ZPTLURPKSA-N 0 0 434.583 3.461 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000033834392 556568816 /nfs/dbraw/zinc/56/88/16/556568816.db2.gz MZRGAHUCAGXMQE-CFSSXQINSA-N 0 0 445.487 3.018 50 30 IGEARN O=C(CSc1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034889863 556585832 /nfs/dbraw/zinc/58/58/32/556585832.db2.gz RLYDTNPRBITLCC-UHFFFAOYSA-N 0 0 429.567 3.377 50 30 IGEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 ZINC000032973841 556595022 /nfs/dbraw/zinc/59/50/22/556595022.db2.gz RAIHRKBGBOIKLP-UHFFFAOYSA-N 0 0 433.512 3.249 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000011914287 556673820 /nfs/dbraw/zinc/67/38/20/556673820.db2.gz XXJXEZYAVZKITL-MJGOQNOKSA-N 0 0 445.924 3.414 50 30 IGEARN COc1ccc(-c2cc(C(=O)Nc3cccc(C#N)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011996900 556678801 /nfs/dbraw/zinc/67/88/01/556678801.db2.gz ZTXKXYVTCCXUSI-SFHVURJKSA-N 0 0 436.493 3.042 50 30 IGEARN CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1 ZINC000018093554 556683570 /nfs/dbraw/zinc/68/35/70/556683570.db2.gz WPCKKULYOPALPD-NRFANRHFSA-N 0 0 431.492 3.053 50 30 IGEARN COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1S(=O)(=O)N(C)C ZINC000013693104 556711130 /nfs/dbraw/zinc/71/11/30/556711130.db2.gz RYXRZNMOQSAMPK-UHFFFAOYSA-N 0 0 426.498 3.127 50 30 IGEARN C[C@@H]1CN(c2oc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@H](C)O1 ZINC000013776958 556730966 /nfs/dbraw/zinc/73/09/66/556730966.db2.gz VCIOUIBIKXBBGT-DTZGKALRSA-N 0 0 430.511 3.154 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2nnnn2C)cs1 ZINC000019874006 556935812 /nfs/dbraw/zinc/93/58/12/556935812.db2.gz NREGBJCMZXTARQ-GOSISDBHSA-N 0 0 445.570 3.095 50 30 IGEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(Cc2ccccc2F)CC1 ZINC000046021958 557021751 /nfs/dbraw/zinc/02/17/51/557021751.db2.gz RMEFZPZVDOQYNG-UHFFFAOYSA-N 0 0 442.535 3.345 50 30 IGEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NC[C@@H]1CCCO1 ZINC000046129799 557039677 /nfs/dbraw/zinc/03/96/77/557039677.db2.gz XFWOXUDADIDRJP-HNNXBMFYSA-N 0 0 431.876 3.454 50 30 IGEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)c(Cl)c2)c1 ZINC000046133661 557040367 /nfs/dbraw/zinc/04/03/67/557040367.db2.gz RXYFBHCXQABWMY-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Cl)c2C)c1 ZINC000046133940 557040880 /nfs/dbraw/zinc/04/08/80/557040880.db2.gz WELNSHXJXVSFPB-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Cl)cc2C)c1 ZINC000046140684 557041911 /nfs/dbraw/zinc/04/19/11/557041911.db2.gz DRRWEBGDRGTSHK-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCO3)ccc1C ZINC000046133003 557043134 /nfs/dbraw/zinc/04/31/34/557043134.db2.gz KZHDFLANYZQBQW-SFHVURJKSA-N 0 0 438.484 3.059 50 30 IGEARN C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c2ccccc21 ZINC000033272749 557052429 /nfs/dbraw/zinc/05/24/29/557052429.db2.gz QXSVABBHBMYSPO-UHFFFAOYSA-N 0 0 443.478 3.467 50 30 IGEARN Cc1nn2c(c1-c1ccc(C)c(S(=O)(=O)Nc3ccc(C#N)cc3)c1)NC(=O)CCC2=O ZINC000033276534 557056658 /nfs/dbraw/zinc/05/66/58/557056658.db2.gz QCKQJMOVENKOAJ-UHFFFAOYSA-N 0 0 449.492 3.212 50 30 IGEARN Oc1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(O)c1 ZINC000004737532 557059838 /nfs/dbraw/zinc/05/98/38/557059838.db2.gz CKIOJDUWQFQBBL-XQNSMLJCSA-N 0 0 425.537 3.490 50 30 IGEARN C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000048345258 557071844 /nfs/dbraw/zinc/07/18/44/557071844.db2.gz QFLLRGGKZCDFGU-ZDUSSCGKSA-N 0 0 426.416 3.249 50 30 IGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1 ZINC000043941952 557153018 /nfs/dbraw/zinc/15/30/18/557153018.db2.gz YWHOGBZMHUHMSO-UHFFFAOYSA-N 0 0 440.887 3.177 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1C ZINC000096295623 557194305 /nfs/dbraw/zinc/19/43/05/557194305.db2.gz CEKBHIWJHRTRDT-NRFANRHFSA-N 0 0 432.480 3.264 50 30 IGEARN C#CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100875922 557197395 /nfs/dbraw/zinc/19/73/95/557197395.db2.gz PHCXKLPVUFCZAE-VHXPQNKSSA-N 0 0 433.489 3.129 50 30 IGEARN CCC(=O)O/N=C1\CCN(S(=O)(=O)c2ccc(C)cc2)c2cc(OC)ccc2C1=O ZINC000025540871 557213806 /nfs/dbraw/zinc/21/38/06/557213806.db2.gz YBYJVVZMZXLKNU-RELWKKBWSA-N 0 0 430.482 3.095 50 30 IGEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)C12 ZINC000018198305 557249995 /nfs/dbraw/zinc/24/99/95/557249995.db2.gz LOVNLQFATJFHPC-GIGQVBGESA-N 0 0 437.437 3.392 50 30 IGEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]cn2)n1 ZINC000018223061 557252898 /nfs/dbraw/zinc/25/28/98/557252898.db2.gz FWKPSTJDDMKJRW-UHFFFAOYSA-N 0 0 442.321 3.020 50 30 IGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1nccs1 ZINC000101224812 557263708 /nfs/dbraw/zinc/26/37/08/557263708.db2.gz VDKWIIGZMCYUDY-LYLVPTPKSA-N 0 0 444.538 3.466 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 ZINC000101288123 557268363 /nfs/dbraw/zinc/26/83/63/557268363.db2.gz LXKXICXJIRWQRC-MOBKVPTQSA-N 0 0 444.491 3.355 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300508 557270789 /nfs/dbraw/zinc/27/07/89/557270789.db2.gz AUAWAQRRTXSCDD-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1 ZINC000101028726 557281669 /nfs/dbraw/zinc/28/16/69/557281669.db2.gz LHHMOIVDJSXHHH-VNQPRFMTSA-N 0 0 428.491 3.498 50 30 IGEARN COc1cccc(-c2[n-][nH]c(=S)c2N=Cc2cc(OC)c(OC(C)=O)c(OC)c2)c1 ZINC000102285693 557300941 /nfs/dbraw/zinc/30/09/41/557300941.db2.gz KAUPACMCUBDXKU-QKXOWGBTSA-N 0 0 427.482 3.171 50 30 IGEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCCC)cc1)S(C)(=O)=O ZINC000002873704 557318886 /nfs/dbraw/zinc/31/88/86/557318886.db2.gz HTCHQXIHDJFDNL-UHFFFAOYSA-N 0 0 429.542 3.421 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000102598223 557357569 /nfs/dbraw/zinc/35/75/69/557357569.db2.gz HURABYDMRMGOGI-SJYAKKJOSA-N 0 0 432.542 3.450 50 30 IGEARN COc1cccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102602751 557357796 /nfs/dbraw/zinc/35/77/96/557357796.db2.gz MONGMCCYJHQDFN-SFEJASTKSA-N 0 0 444.578 3.320 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102656443 557361632 /nfs/dbraw/zinc/36/16/32/557361632.db2.gz DSIZOJWDUWMTSQ-ANUZPMASSA-N 0 0 442.562 3.123 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000102672823 557362866 /nfs/dbraw/zinc/36/28/66/557362866.db2.gz RGFPZEQXRZASNX-RRQHQGNBSA-N 0 0 432.542 3.450 50 30 IGEARN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C ZINC000102705862 557366552 /nfs/dbraw/zinc/36/65/52/557366552.db2.gz AAESNHZKGVRPQQ-YDJIHCHBSA-N 0 0 429.469 3.127 50 30 IGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000102740791 557375874 /nfs/dbraw/zinc/37/58/74/557375874.db2.gz FXSXRTOVPDGEKV-LFVOPCPISA-N 0 0 439.903 3.388 50 30 IGEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1OC ZINC000102805054 557386740 /nfs/dbraw/zinc/38/67/40/557386740.db2.gz XNEZIBWAMVJPKD-WOOAAIBNSA-N 0 0 437.452 3.005 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000102857468 557398856 /nfs/dbraw/zinc/39/88/56/557398856.db2.gz NETUDRZANOYAKQ-GDINMXIOSA-N 0 0 429.494 3.453 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102867100 557404684 /nfs/dbraw/zinc/40/46/84/557404684.db2.gz WFULHAXYDVPAPD-HOGKFDNTSA-N 0 0 428.444 3.475 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 ZINC000102884288 557408967 /nfs/dbraw/zinc/40/89/67/557408967.db2.gz BJLXQHBNIQQMBE-LFVOPCPISA-N 0 0 429.856 3.179 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102930212 557413950 /nfs/dbraw/zinc/41/39/50/557413950.db2.gz MLJQQXSZBFZWDP-JBCNATCCSA-N 0 0 441.480 3.089 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000103996721 557447227 /nfs/dbraw/zinc/44/72/27/557447227.db2.gz MNUCRNKASQHMCW-IXBTYZTBSA-N 0 0 437.492 3.477 50 30 IGEARN CC(C)Oc1c(I)cc(Br)cc1C=NNC(N)=S ZINC000016575590 557474449 /nfs/dbraw/zinc/47/44/49/557474449.db2.gz PTRFSZIFQUKEDG-UHFFFAOYSA-N 0 0 442.120 3.008 50 30 IGEARN Cn1nc(C(=O)N2CC[C@@]3(C2)Nc2cccnc2NC3=NC2CCCC2)c2ccccc21 ZINC000096310010 557777014 /nfs/dbraw/zinc/77/70/14/557777014.db2.gz ABHXVOVXUMLSAQ-DEOSSOPVSA-N 0 0 429.528 3.432 50 30 IGEARN CC[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N ZINC000001080768 562920386 /nfs/dbraw/zinc/92/03/86/562920386.db2.gz HSLZLFXBKPAEDP-LJQANCHMSA-N 0 0 433.537 3.449 50 30 IGEARN CC[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N ZINC000001080767 562920441 /nfs/dbraw/zinc/92/04/41/562920441.db2.gz HSLZLFXBKPAEDP-IBGZPJMESA-N 0 0 433.537 3.449 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006498568 562946901 /nfs/dbraw/zinc/94/69/01/562946901.db2.gz DAMPZXMEIMPCOM-FQEVSTJZSA-N 0 0 427.453 3.024 50 30 IGEARN CS(=O)(=O)N[C@H]1c2cccc3cccc(c23)[C@H]1Sc1nncn1/N=C/c1ccco1 ZINC000006499206 562946985 /nfs/dbraw/zinc/94/69/85/562946985.db2.gz OTYHPEOCRWDJCG-DNYNIURUSA-N 0 0 439.522 3.344 50 30 IGEARN COC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(Cl)cc2)nc1C(OC)OC ZINC000001031791 568653677 /nfs/dbraw/zinc/65/36/77/568653677.db2.gz QBBLXPAVKNIWMT-UHFFFAOYSA-N 0 0 435.889 3.415 50 30 IGEARN CCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000263628795 568737415 /nfs/dbraw/zinc/73/74/15/568737415.db2.gz FOJVWSJUUGALJV-UHFFFAOYSA-N 0 0 432.484 3.271 50 30 IGEARN N#CCCN(CCC#N)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000003293292 568745340 /nfs/dbraw/zinc/74/53/40/568745340.db2.gz MZBRSLBPOVZIQZ-UHFFFAOYSA-N 0 0 442.928 3.361 50 30 IGEARN C=CCN1C(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S ZINC000009260132 568818083 /nfs/dbraw/zinc/81/80/83/568818083.db2.gz CNROWBZKNBNYLT-NDENLUEZSA-N 0 0 426.501 3.374 50 30 IGEARN C=CCn1c2sc3c(c2c(=O)n(-c2cccc(Cl)c2C)c1=O)CCN(C(C)=O)C3 ZINC000009830574 568819453 /nfs/dbraw/zinc/81/94/53/568819453.db2.gz GTAHHOIIVNGTIN-UHFFFAOYSA-N 0 0 429.929 3.266 50 30 IGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1 ZINC000012020220 568821600 /nfs/dbraw/zinc/82/16/00/568821600.db2.gz ZVCNDIJGUZZOJD-SFHVURJKSA-N 0 0 426.557 3.468 50 30 IGEARN C#Cc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccncc3)C2)c1 ZINC000014530952 568826422 /nfs/dbraw/zinc/82/64/22/568826422.db2.gz ZLUDZDYXVYSLBX-XMMPIXPASA-N 0 0 431.536 3.265 50 30 IGEARN C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@@H]2CCC)C1=O ZINC000016977742 568830328 /nfs/dbraw/zinc/83/03/28/568830328.db2.gz IXRXHULXHKRONE-GCJKJVERSA-N 0 0 428.489 3.177 50 30 IGEARN C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000630224 568832004 /nfs/dbraw/zinc/83/20/04/568832004.db2.gz KHHJFRQMIPBMPF-UONOGXRCSA-N 0 0 433.599 3.156 50 30 IGEARN COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000097994006 568900199 /nfs/dbraw/zinc/90/01/99/568900199.db2.gz IWHXERDSEXANBY-OGYQGKGRSA-N 0 0 447.535 3.429 50 30 IGEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000001889281 568917662 /nfs/dbraw/zinc/91/76/62/568917662.db2.gz KTFRGASRVJGGHD-HNENSFHCSA-N 0 0 435.436 3.427 50 30 IGEARN C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C#N)cc3)ccc2S1 ZINC000065077936 569100794 /nfs/dbraw/zinc/10/07/94/569100794.db2.gz RHMUNIRALQTRNZ-CYBMUJFWSA-N 0 0 429.523 3.184 50 30 IGEARN C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000016780946 569161878 /nfs/dbraw/zinc/16/18/78/569161878.db2.gz RKPVWAQLIQDASN-OAHLLOKOSA-N 0 0 429.567 3.166 50 30 IGEARN C[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000016780945 569161939 /nfs/dbraw/zinc/16/19/39/569161939.db2.gz RKPVWAQLIQDASN-HNNXBMFYSA-N 0 0 429.567 3.166 50 30 IGEARN COc1ccc(OC)c(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4C3(C)C)C2=O)c1 ZINC000002108167 569181360 /nfs/dbraw/zinc/18/13/60/569181360.db2.gz IHGYGSGRTMWIQS-SCRDLHCBSA-N 0 0 446.507 3.050 50 30 IGEARN O=S(=O)(c1cnccc1N1CCN(N=Cc2ccc(Cl)cc2)CC1)N1CCCCC1 ZINC000252603942 569194152 /nfs/dbraw/zinc/19/41/52/569194152.db2.gz FVDSBZKYCLKCDM-UHFFFAOYSA-N 0 0 447.992 3.066 50 30 IGEARN Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c(C)c1C ZINC000007671658 569197311 /nfs/dbraw/zinc/19/73/11/569197311.db2.gz ZHLLQUCKGLHPES-UHFFFAOYSA-N 0 0 425.554 3.247 50 30 IGEARN CCOC(=O)[C@@]1(C)C(=NNc2ccc(Br)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000252623577 569202193 /nfs/dbraw/zinc/20/21/93/569202193.db2.gz OUMXCNAAIXNAJB-HXUWFJFHSA-N 0 0 444.285 3.155 50 30 IGEARN N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCCCC1 ZINC000002301203 569271415 /nfs/dbraw/zinc/27/14/15/569271415.db2.gz DGKKUGHJMXGHCC-KRWDZBQOSA-N 0 0 429.480 3.272 50 30 IGEARN COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)Nc3ccccc3F)S2)cc1F ZINC000027569809 569273086 /nfs/dbraw/zinc/27/30/86/569273086.db2.gz KOMCZOMAFKESGC-LHSRNITLSA-N 0 0 432.452 3.314 50 30 IGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1OCC ZINC000011690818 569302904 /nfs/dbraw/zinc/30/29/04/569302904.db2.gz YIWSSJKMGRVEAN-XAYXJRQQSA-N 0 0 441.491 3.379 50 30 IGEARN C#CCOc1cc(F)ccc1NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1 ZINC000078875239 569319715 /nfs/dbraw/zinc/31/97/15/569319715.db2.gz SSURXUGESALLEP-JTQLQIEISA-N 0 0 425.279 3.419 50 30 IGEARN Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 ZINC000020405366 569363730 /nfs/dbraw/zinc/36/37/30/569363730.db2.gz KXYMWZGEXCKLJY-UHFFFAOYSA-N 0 0 449.374 3.234 50 30 IGEARN C=CCN(CC(F)(F)F)C(=O)/C=C\c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000096313927 569392776 /nfs/dbraw/zinc/39/27/76/569392776.db2.gz JWSYSQBEHSOOFC-YFHOEESVSA-N 0 0 428.432 3.348 50 30 IGEARN Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000254756748 569431799 /nfs/dbraw/zinc/43/17/99/569431799.db2.gz FGZRCBQJRSZKHA-UHFFFAOYSA-N 0 0 426.839 3.122 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000008738768 569472726 /nfs/dbraw/zinc/47/27/26/569472726.db2.gz YLUWNVITJIDRND-WOOAAIBNSA-N 0 0 430.888 3.077 50 30 IGEARN CC(C)(C)c1nnc2sc(SCC(=O)N(CCC#N)c3ccccc3F)nn2c1=O ZINC000008943367 569488798 /nfs/dbraw/zinc/48/87/98/569488798.db2.gz CPFOYKIQJMQILQ-UHFFFAOYSA-N 0 0 446.533 3.022 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc(F)cc1 ZINC000009042502 569497794 /nfs/dbraw/zinc/49/77/94/569497794.db2.gz FZWHAQWMIDIABD-WOOAAIBNSA-N 0 0 430.501 3.031 50 30 IGEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccncc1 ZINC000009185312 569510066 /nfs/dbraw/zinc/51/00/66/569510066.db2.gz JLJVZRJTPJZJTE-SGWCAAJKSA-N 0 0 426.480 3.156 50 30 IGEARN COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@]2(C#N)C(N)=O)cc1 ZINC000009209655 569511542 /nfs/dbraw/zinc/51/15/42/569511542.db2.gz MIOABYCDAMJFBS-IZZGNVEXSA-N 0 0 430.508 3.162 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3O)C2)cc(OC)c1OC ZINC000009242946 569514751 /nfs/dbraw/zinc/51/47/51/569514751.db2.gz FBAUXENETFGTEJ-WHEQGISXSA-N 0 0 448.479 3.425 50 30 IGEARN C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(C(=O)NC(C)C)C4)c2C)c1 ZINC000069739757 569515737 /nfs/dbraw/zinc/51/57/37/569515737.db2.gz JKFZDSWBXNWQQU-UHFFFAOYSA-N 0 0 442.523 3.285 50 30 IGEARN FC(F)(F)c1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 ZINC000009296680 569520533 /nfs/dbraw/zinc/52/05/33/569520533.db2.gz ZUBRCWYEQHGPHV-ZVHZXABRSA-N 0 0 435.454 3.163 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009311884 569521869 /nfs/dbraw/zinc/52/18/69/569521869.db2.gz DEJRQYPWCOMPOK-QRQCRPRQSA-N 0 0 436.508 3.301 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc3nc(C)cc(C)n32)c1C#N ZINC000009376891 569527414 /nfs/dbraw/zinc/52/74/14/569527414.db2.gz CXBFPSBUJMBPPC-UHFFFAOYSA-N 0 0 435.513 3.403 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC)C1=O ZINC000009431966 569534312 /nfs/dbraw/zinc/53/43/12/569534312.db2.gz XFKYWNUNNSLHDM-RUZDIDTESA-N 0 0 448.450 3.201 50 30 IGEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C1 ZINC000009438764 569535029 /nfs/dbraw/zinc/53/50/29/569535029.db2.gz VWJAVFXSMOCCHX-IEBWSBKVSA-N 0 0 449.555 3.465 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000009446561 569535949 /nfs/dbraw/zinc/53/59/49/569535949.db2.gz ACQXCZXEOMESSX-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1 ZINC000009464706 569537775 /nfs/dbraw/zinc/53/77/75/569537775.db2.gz SCPLHUPWRMIXPJ-OAQYLSRUSA-N 0 0 439.464 3.081 50 30 IGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009488376 569539873 /nfs/dbraw/zinc/53/98/73/569539873.db2.gz HTYNMUCPKWVZFS-ZPTLURPKSA-N 0 0 430.551 3.277 50 30 IGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009488378 569539903 /nfs/dbraw/zinc/53/99/03/569539903.db2.gz HTYNMUCPKWVZFS-ZSBAHVMLSA-N 0 0 430.551 3.277 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000009510442 569542752 /nfs/dbraw/zinc/54/27/52/569542752.db2.gz JUCAMDKLPFKXHE-PFANNTFUSA-N 0 0 426.972 3.246 50 30 IGEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O ZINC000009519068 569544259 /nfs/dbraw/zinc/54/42/59/569544259.db2.gz YSKFJKMSYBJNQN-CYBMUJFWSA-N 0 0 444.333 3.023 50 30 IGEARN CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000009544326 569545958 /nfs/dbraw/zinc/54/59/58/569545958.db2.gz UASWLQHOVXFHPY-UHFFFAOYSA-N 0 0 439.424 3.400 50 30 IGEARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1ccccc1C#N ZINC000009545853 569546193 /nfs/dbraw/zinc/54/61/93/569546193.db2.gz JFWJEXNFTKGJNV-UHFFFAOYSA-N 0 0 443.554 3.086 50 30 IGEARN O=C(COC(=O)CON=C1c2ccccc2-c2ccccc21)Nc1ccc2c(c1)OCO2 ZINC000009585770 569549530 /nfs/dbraw/zinc/54/95/30/569549530.db2.gz UTTIMQSEPAZKQG-UHFFFAOYSA-N 0 0 430.416 3.347 50 30 IGEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000009631502 569553773 /nfs/dbraw/zinc/55/37/73/569553773.db2.gz PCQGTVCLQAJOIM-UHFFFAOYSA-N 0 0 425.539 3.330 50 30 IGEARN O=C(CCN(/N=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 ZINC000009850361 569571366 /nfs/dbraw/zinc/57/13/66/569571366.db2.gz GQCRKYHAVVMOGF-JJIBRWJFSA-N 0 0 438.553 3.311 50 30 IGEARN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 ZINC000009971767 569576347 /nfs/dbraw/zinc/57/63/47/569576347.db2.gz YTZXSLQXXOLYKZ-IAGOWNOFSA-N 0 0 430.526 3.302 50 30 IGEARN CS(=O)(=O)N(CC(=O)N1CCCc2ccccc21)c1sc2c(c1C#N)CCCC2 ZINC000000793341 132230342 /nfs/dbraw/zinc/23/03/42/132230342.db2.gz CREMLXXLVNKDBY-UHFFFAOYSA-N 0 0 429.567 3.244 50 30 IGEARN CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S ZINC000002251791 132250028 /nfs/dbraw/zinc/25/00/28/132250028.db2.gz PRMVIYGOWQPXEY-BOPFTXTBSA-N 0 0 430.599 3.413 50 30 IGEARN CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000008687213 132290576 /nfs/dbraw/zinc/29/05/76/132290576.db2.gz QDRZGVYHJHZZEC-JOCHJYFZSA-N 0 0 449.580 3.427 50 30 IGEARN C#CCn1c2ccc3ccccc3c2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000009489663 518345006 /nfs/dbraw/zinc/34/50/06/518345006.db2.gz LMBILVSNNJVXNF-IZHYLOQSSA-N 0 0 425.469 3.213 50 30 IGEARN CC(C)CCn1c(N=NC(C)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005295075 518452504 /nfs/dbraw/zinc/45/25/04/518452504.db2.gz QCEOBYGMCYJMMV-FMCGGJTJSA-N 0 0 447.337 3.068 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C(=O)NCC ZINC000036122535 518755449 /nfs/dbraw/zinc/75/54/49/518755449.db2.gz ROIZCUOQWRZSPO-GOSISDBHSA-N 0 0 443.569 3.479 50 30 IGEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872144 518837208 /nfs/dbraw/zinc/83/72/08/518837208.db2.gz PHBVYGRILYEEBC-FQEVSTJZSA-N 0 0 439.468 3.064 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O ZINC000012799355 518849550 /nfs/dbraw/zinc/84/95/50/518849550.db2.gz VLFBNJRFHNTHSR-UHFFFAOYSA-N 0 0 446.290 3.486 50 30 IGEARN C=CCN1C2=C(C(=O)N(CCc3ccccc3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000035834832 518855844 /nfs/dbraw/zinc/85/58/44/518855844.db2.gz ZJYOBYPVNYTLQV-HSZRJFAPSA-N 0 0 433.508 3.295 50 30 IGEARN C=CCN1C2=C(C(=O)N(CCc3ccccc3)C2)[C@@H](c2cc(OC)ccc2OC)NC1=O ZINC000035834619 518855982 /nfs/dbraw/zinc/85/59/82/518855982.db2.gz OYMYGTSYNMPALK-HSZRJFAPSA-N 0 0 433.508 3.295 50 30 IGEARN C=CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 ZINC000012343779 518881541 /nfs/dbraw/zinc/88/15/41/518881541.db2.gz YGSZJOCUKSFSBJ-SFQUDFHCSA-N 0 0 430.258 3.430 50 30 IGEARN C=CCNC(=O)N1CCCN(c2nc3ccccc3c3nnc(-c4cccs4)n32)CC1 ZINC000037555011 518905513 /nfs/dbraw/zinc/90/55/13/518905513.db2.gz MQJCXMVWPZDFFH-UHFFFAOYSA-N 0 0 433.541 3.414 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)CCc2ccccc2)CC1 ZINC000036212104 518917026 /nfs/dbraw/zinc/91/70/26/518917026.db2.gz IUYHRILZNBRRGO-VWLOTQADSA-N 0 0 447.579 3.267 50 30 IGEARN C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2C(C)C)CCCC4)CC1 ZINC000012321223 518948500 /nfs/dbraw/zinc/94/85/00/518948500.db2.gz GVAOIAHCNMJUNO-UHFFFAOYSA-N 0 0 431.631 3.100 50 30 IGEARN C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000009971790 518960917 /nfs/dbraw/zinc/96/09/17/518960917.db2.gz DAQHIOBUROCQBS-UHFFFAOYSA-N 0 0 436.921 3.357 50 30 IGEARN C=CCNc1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)cs1 ZINC000012478166 518962091 /nfs/dbraw/zinc/96/20/91/518962091.db2.gz VTMFIJOUPVHTLW-UHFFFAOYSA-N 0 0 426.498 3.196 50 30 IGEARN C=CCOc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC ZINC000012845453 519026663 /nfs/dbraw/zinc/02/66/63/519026663.db2.gz PSAOQAHFOKFOMP-UHFFFAOYSA-N 0 0 444.553 3.365 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)N/C(=C\c3c[nH]c4ccccc34)C2=O)c(OC)c1 ZINC000024843914 519139322 /nfs/dbraw/zinc/13/93/22/519139322.db2.gz LUMOSJXOWDQOIU-UMUMUWHJSA-N 0 0 447.491 3.238 50 30 IGEARN C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000021839253 519197036 /nfs/dbraw/zinc/19/70/36/519197036.db2.gz HSCSLWDCATZIOL-JRQWYPPZSA-N 0 0 435.615 3.244 50 30 IGEARN C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1[C@H]1COc2ccccc2O1 ZINC000022120686 519205889 /nfs/dbraw/zinc/20/58/89/519205889.db2.gz AMFNYRHMABOIFF-GOSISDBHSA-N 0 0 439.541 3.411 50 30 IGEARN C=CCn1c(SCC(=O)N[C@@H](c2nccn2C)c2ccccc2)nnc1-c1ccco1 ZINC000021556788 519208859 /nfs/dbraw/zinc/20/88/59/519208859.db2.gz GMDAKFMLMPSUQE-LJQANCHMSA-N 0 0 434.525 3.456 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009263899 519227268 /nfs/dbraw/zinc/22/72/68/519227268.db2.gz AEZQNQSUZVLMCT-UHFFFAOYSA-N 0 0 432.531 3.039 50 30 IGEARN CC(=O)N1CCN(/C(=N\c2ccc(Cl)cc2C)NC(=O)c2cccc(N(C)C)c2)CC1 ZINC000040451007 519565731 /nfs/dbraw/zinc/56/57/31/519565731.db2.gz FFRBSNROAYZIMJ-UHFFFAOYSA-N 0 0 441.963 3.296 50 30 IGEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000012808790 519829015 /nfs/dbraw/zinc/82/90/15/519829015.db2.gz KKWWLMCIKXQTCE-GYCJOSAFSA-N 0 0 438.528 3.113 50 30 IGEARN CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2N)cc1 ZINC000022017521 519838354 /nfs/dbraw/zinc/83/83/54/519838354.db2.gz LPVVMPVJYWJNRE-BTYIYWSLSA-N 0 0 430.578 3.229 50 30 IGEARN CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N ZINC000012421250 519899211 /nfs/dbraw/zinc/89/92/11/519899211.db2.gz HXDJEQWABCAYNH-UHFFFAOYSA-N 0 0 432.546 3.472 50 30 IGEARN CCCCCCCCCCCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100666115 520015419 /nfs/dbraw/zinc/01/54/19/520015419.db2.gz ZTKUYZASIFQCJB-UHFFFAOYSA-N 0 0 432.613 3.096 50 30 IGEARN CCOC(=O)C(C(C)=O)=C1SC(N)=C2C(=O)Oc3ccccc3[C@@H]2N1c1ccccc1 ZINC000024718420 520397781 /nfs/dbraw/zinc/39/77/81/520397781.db2.gz DLGTUDJFAMTDFY-AJNNJPABSA-N 0 0 436.489 3.434 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000033834200 520503373 /nfs/dbraw/zinc/50/33/73/520503373.db2.gz SPZWUCJBIAZJLF-LLSQANQASA-N 0 0 442.468 3.079 50 30 IGEARN CCOC(=O)N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2cccc(OC)c2)CC1 ZINC000063668517 520941300 /nfs/dbraw/zinc/94/13/00/520941300.db2.gz YODRTAFZBSBTSZ-UHFFFAOYSA-N 0 0 440.500 3.136 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 ZINC000012412963 521090316 /nfs/dbraw/zinc/09/03/16/521090316.db2.gz VDAQUSVMOXSOLC-DGGJZMOXSA-N 0 0 435.476 3.194 50 30 IGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1 ZINC000008951526 521316126 /nfs/dbraw/zinc/31/61/26/521316126.db2.gz PUXOMVSKOUCMKR-FQEVSTJZSA-N 0 0 442.537 3.057 50 30 IGEARN CCOc1ccccc1/C=N/N1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3C2(C)C)C1=O ZINC000002147203 521448782 /nfs/dbraw/zinc/44/87/82/521448782.db2.gz UMXIPEBNXJJUKT-MOYYISEASA-N 0 0 430.508 3.431 50 30 IGEARN CCS(=O)(=O)N1CCc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc21 ZINC000012742426 521668181 /nfs/dbraw/zinc/66/81/81/521668181.db2.gz AJGBMEILRUIKHV-UHFFFAOYSA-N 0 0 445.526 3.035 50 30 IGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000017316776 521783890 /nfs/dbraw/zinc/78/38/90/521783890.db2.gz ZIXVZKADWVKGPF-MRXNPFEDSA-N 0 0 443.525 3.472 50 30 IGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CNC(=O)c3ccc(F)cc3)c2)c1 ZINC000022902242 522190516 /nfs/dbraw/zinc/19/05/16/522190516.db2.gz UOPOAWAMEDZKFY-UHFFFAOYSA-N 0 0 430.435 3.381 50 30 IGEARN COC(=O)c1cccc(NC(=O)CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1 ZINC000040071643 522191663 /nfs/dbraw/zinc/19/16/63/522191663.db2.gz GHTHPFPKADTZQQ-UHFFFAOYSA-N 0 0 435.440 3.003 50 30 IGEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020069246 522250644 /nfs/dbraw/zinc/25/06/44/522250644.db2.gz MGAKBTKATFFPEM-QHCPKHFHSA-N 0 0 449.551 3.053 50 30 IGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)o2)cc1 ZINC000012418393 523188870 /nfs/dbraw/zinc/18/88/70/523188870.db2.gz JRPMUKLDBSJOQH-UHFFFAOYSA-N 0 0 448.479 3.201 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1F ZINC000102737130 523374904 /nfs/dbraw/zinc/37/49/04/523374904.db2.gz GYZCPPIMUWDSMO-LFVOPCPISA-N 0 0 425.416 3.136 50 30 IGEARN COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 ZINC000016247895 523805028 /nfs/dbraw/zinc/80/50/28/523805028.db2.gz YGMCVUMYVOAPEV-QBEKEKFNSA-N 0 0 428.470 3.202 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000004766060 523970543 /nfs/dbraw/zinc/97/05/43/523970543.db2.gz NLMFYFODNRNTMW-QHLBDZCJSA-N 0 0 447.915 3.143 50 30 IGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O ZINC000032666375 524033515 /nfs/dbraw/zinc/03/35/15/524033515.db2.gz ZTUPMSSGSBYUPI-TYYSXUNWSA-N 0 0 431.492 3.097 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)c(=O)c1C#N ZINC000021354570 524510553 /nfs/dbraw/zinc/51/05/53/524510553.db2.gz MZYPTQWBLRCDIH-SFHVURJKSA-N 0 0 428.492 3.467 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)Cc2noc3ccccc23)c1C#N ZINC000018965847 525685321 /nfs/dbraw/zinc/68/53/21/525685321.db2.gz IPCICHWYUGJSHO-UHFFFAOYSA-N 0 0 432.436 3.484 50 30 IGEARN COc1cccc(C(=O)N/C(=N/c2cccc(Cl)c2C)N2CCN(C(C)=O)CC2)c1 ZINC000040451010 525794215 /nfs/dbraw/zinc/79/42/15/525794215.db2.gz JDCPGRRRAGBNKM-UHFFFAOYSA-N 0 0 428.920 3.239 50 30 IGEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000012560138 526267955 /nfs/dbraw/zinc/26/79/55/526267955.db2.gz GWQBWZYHYKOKGZ-FQEVSTJZSA-N 0 0 444.890 3.390 50 30 IGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000000703105 526268496 /nfs/dbraw/zinc/26/84/96/526268496.db2.gz CEEGVYLTFVNCTN-KUHUBIRLSA-N 0 0 427.478 3.277 50 30 IGEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000040058322 526276639 /nfs/dbraw/zinc/27/66/39/526276639.db2.gz GBCJUYNEKIKVLO-UHFFFAOYSA-N 0 0 443.573 3.160 50 30 IGEARN O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014237606 526386427 /nfs/dbraw/zinc/38/64/27/526386427.db2.gz JDNYCWOCRKVKJZ-UHFFFAOYSA-N 0 0 439.537 3.248 50 30 IGEARN N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)CCCCC1 ZINC000012622528 526437690 /nfs/dbraw/zinc/43/76/90/526437690.db2.gz SUMBZRQUAWCHIB-INIZCTEOSA-N 0 0 426.542 3.010 50 30 IGEARN N#CCCn1cc(C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c2ccccc21 ZINC000022808985 526466439 /nfs/dbraw/zinc/46/64/39/526466439.db2.gz YGHCUBRRVQMSOB-UHFFFAOYSA-N 0 0 428.536 3.490 50 30 IGEARN N#CC1=C([O-])NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=NC12CCCC2 ZINC000095483269 526511534 /nfs/dbraw/zinc/51/15/34/526511534.db2.gz GBYPIHNNMMYBDO-QFIPXVFZSA-N 0 0 427.552 3.332 50 30 IGEARN N#Cc1c2c(sc1NC(=O)COC(=O)C1=NN(c3ccccc3)C(=O)CC1)CCCC2 ZINC000012799876 526531864 /nfs/dbraw/zinc/53/18/64/526531864.db2.gz YWXZYTKMAWNPBH-UHFFFAOYSA-N 0 0 436.493 3.163 50 30 IGEARN N#Cc1cc(C(=O)c2ccccc2OCC(=O)NCc2cccs2)cn(C2CC2)c1=O ZINC000012860515 526546275 /nfs/dbraw/zinc/54/62/75/526546275.db2.gz ZJHKMCCYIORELX-UHFFFAOYSA-N 0 0 433.489 3.043 50 30 IGEARN O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCCc1c[nH]c2ccccc12 ZINC000022920296 526768232 /nfs/dbraw/zinc/76/82/32/526768232.db2.gz IFBLDNYRUSUQGG-UHFFFAOYSA-N 0 0 437.519 3.062 50 30 IGEARN O=C(COc1c(I)cc(Cl)c2cccnc21)N=C1NCCS1 ZINC000095948217 526944291 /nfs/dbraw/zinc/94/42/91/526944291.db2.gz WMRSYOOKAFBDEY-UHFFFAOYSA-N 0 0 447.685 3.091 50 30 IGEARN O=S(=O)(N=C1CCCCCN1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000013042047 527160373 /nfs/dbraw/zinc/16/03/73/527160373.db2.gz SRBGCWSMHGKEOF-UHFFFAOYSA-N 0 0 441.962 3.392 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000013557300 527274924 /nfs/dbraw/zinc/27/49/24/527274924.db2.gz XSALPOSTKRJCBU-FWRKBDRZSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000013557455 527299855 /nfs/dbraw/zinc/29/98/55/527299855.db2.gz JMYHRIMEWGDJQL-SKOAFDGASA-N 0 0 440.999 3.241 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[C@@H]1COc2ccc(Cl)cc2C1 ZINC000035338802 527369211 /nfs/dbraw/zinc/36/92/11/527369211.db2.gz FIPVCIPHSDQXKW-AWEZNQCLSA-N 0 0 433.917 3.000 50 30 IGEARN Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002251924 527426661 /nfs/dbraw/zinc/42/66/61/527426661.db2.gz ZPGGJDLIYZZABD-MUFRIFMGSA-N 0 0 435.491 3.416 50 30 IGEARN CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000001110872 555631411 /nfs/dbraw/zinc/63/14/11/555631411.db2.gz LXMYOAYWOOLVMF-UHFFFAOYSA-N 0 0 436.464 3.441 50 30 aggregator IGEARN COC(=O)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001202597 555679081 /nfs/dbraw/zinc/67/90/81/555679081.db2.gz YZLFYHNDNUTHLW-UWJYYQICSA-N 0 0 425.481 3.163 50 30 IGEARN CN(C)c1ccc(C=NNC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000001248617 555687469 /nfs/dbraw/zinc/68/74/69/555687469.db2.gz LFGKFHCAHGOCSQ-QQZPLFJDSA-N 0 0 429.933 3.356 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000034808298 555908230 /nfs/dbraw/zinc/90/82/30/555908230.db2.gz VUANKLBIGIJPSF-JPFBCYGGSA-N 0 0 432.520 3.387 50 30 IGEARN O=C1c2ccccc2S(=O)(=O)C(c2ccccc2)=C1Cc1ccc(-c2nn[nH]n2)cc1 ZINC000005984842 556071417 /nfs/dbraw/zinc/07/14/17/556071417.db2.gz PEDWPVOATIXJFJ-UHFFFAOYSA-N 0 0 428.473 3.491 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 ZINC000006458860 556089253 /nfs/dbraw/zinc/08/92/53/556089253.db2.gz IMCCMBTYQLVWEX-HXUWFJFHSA-N 0 0 427.428 3.212 50 30 IGEARN COc1ccc2c(c1)c(C)nc(=NC(N)=NC(=O)c1ccccc1)n2C(=O)c1ccccc1 ZINC000008432167 556171487 /nfs/dbraw/zinc/17/14/87/556171487.db2.gz PBQOSMMYLYCGOX-XLVZBRSZSA-N 0 0 439.475 3.098 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000008845222 556226664 /nfs/dbraw/zinc/22/66/64/556226664.db2.gz RREFKIQCJICIJS-NRFANRHFSA-N 0 0 429.432 3.026 50 30 IGEARN CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000008871156 556229662 /nfs/dbraw/zinc/22/96/62/556229662.db2.gz DNJLSGNTFNCKMH-JOCHJYFZSA-N 0 0 449.580 3.427 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000008871749 556229939 /nfs/dbraw/zinc/22/99/39/556229939.db2.gz PNBWEKULLDLTJX-IBGZPJMESA-N 0 0 430.888 3.234 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000008996477 556239877 /nfs/dbraw/zinc/23/98/77/556239877.db2.gz CLTILPKRVXMWEQ-HXUWFJFHSA-N 0 0 437.452 3.162 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009086216 556245453 /nfs/dbraw/zinc/24/54/53/556245453.db2.gz ZRPWVANGFHKRRS-IBGZPJMESA-N 0 0 426.425 3.218 50 30 IGEARN CCCOc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000009497318 556295161 /nfs/dbraw/zinc/29/51/61/556295161.db2.gz OQGBDLJSRWLWPS-QHCPKHFHSA-N 0 0 440.540 3.311 50 30 IGEARN COc1ccc([C@H](C#N)N2CCN([C@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000022925066 556342735 /nfs/dbraw/zinc/34/27/35/556342735.db2.gz RWASTFIQFCMNMU-BGYRXZFFSA-N 0 0 436.512 3.168 50 30 IGEARN CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011663160 556344278 /nfs/dbraw/zinc/34/42/78/556344278.db2.gz MKLVIBNMLUOEPW-QHCPKHFHSA-N 0 0 435.467 3.331 50 30 IGEARN CN(C)S(=O)(=O)c1ccc(C(=O)O/C(=C\C(=O)c2cccs2)C(F)(F)F)cc1 ZINC000004505543 556359001 /nfs/dbraw/zinc/35/90/01/556359001.db2.gz GMMLHCPLRMQDFM-GDNBJRDFSA-N 0 0 433.429 3.484 50 30 IGEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000013151448 556492679 /nfs/dbraw/zinc/49/26/79/556492679.db2.gz SZLQKCPICGLHIF-COPMAWBXSA-N 0 0 427.526 3.014 50 30 IGEARN COc1ccc(C(=N)NOC(=O)COc2cc(C)c(Br)c(C)c2)cc1OC ZINC000016192883 556588699 /nfs/dbraw/zinc/58/86/99/556588699.db2.gz PEQIVYYKENPQOF-UHFFFAOYSA-N 0 0 437.290 3.326 50 30 IGEARN Cc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)o1 ZINC000016348042 556601841 /nfs/dbraw/zinc/60/18/41/556601841.db2.gz BXTHPUQMRAOGOX-HZHRSRAPSA-N 0 0 442.541 3.212 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1 ZINC000017095402 556658775 /nfs/dbraw/zinc/65/87/75/556658775.db2.gz NOVYKYZGGOZTSQ-GMVOTWDCSA-N 0 0 427.497 3.260 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1 ZINC000017095391 556658832 /nfs/dbraw/zinc/65/88/32/556658832.db2.gz IMORRHUVPGWUQI-MJWYBRSISA-N 0 0 427.497 3.260 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC ZINC000017161928 556670768 /nfs/dbraw/zinc/67/07/68/556670768.db2.gz UYXSUIOSHKWABR-OAQYLSRUSA-N 0 0 441.480 3.246 50 30 IGEARN C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000241719880 556682449 /nfs/dbraw/zinc/68/24/49/556682449.db2.gz QQMFUCCSSYDMPY-IAGOWNOFSA-N 0 0 441.557 3.282 50 30 IGEARN COc1ccc(CNc2oc(-c3ccc(OC)c(S(=O)(=O)N(C)C)c3)nc2C#N)cc1 ZINC000013732167 556720156 /nfs/dbraw/zinc/72/01/56/556720156.db2.gz KQXDLQGUENMUIA-UHFFFAOYSA-N 0 0 442.497 3.093 50 30 IGEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)cc2)C(=Nc2ccc(OC)cc2)S1 ZINC000061953935 556763100 /nfs/dbraw/zinc/76/31/00/556763100.db2.gz SZLQKCPICGLHIF-LJQANCHMSA-N 0 0 427.526 3.014 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1 ZINC000019629668 556832054 /nfs/dbraw/zinc/83/20/54/556832054.db2.gz QAHWZNRFYLUNTD-LPLGYCIKSA-N 0 0 439.508 3.491 50 30 IGEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1OC(C)=O ZINC000019800703 556917757 /nfs/dbraw/zinc/91/77/57/556917757.db2.gz WQXTXVXCHLDQLK-MFKUBSTISA-N 0 0 425.529 3.398 50 30 IGEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2cccs2)C(C#N)(C#N)[C@H]1c1cccs1 ZINC000019897395 556940565 /nfs/dbraw/zinc/94/05/65/556940565.db2.gz LHHMOIVDJSXHHH-BMFZPTHFSA-N 0 0 428.491 3.498 50 30 IGEARN C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nc2ccccc2c1=O ZINC000032940100 556943987 /nfs/dbraw/zinc/94/39/87/556943987.db2.gz UTKPRIALTOOJFD-UHFFFAOYSA-N 0 0 445.522 3.092 50 30 IGEARN CCCCCCCCCn1c(N=NCc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000097968822 556989310 /nfs/dbraw/zinc/98/93/10/556989310.db2.gz QBLIMUCIAZVYOJ-OEAKJJBVSA-N 0 0 442.520 3.031 50 30 IGEARN COCCN(c1cccc(Br)n1)S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000097109230 556990004 /nfs/dbraw/zinc/99/00/04/556990004.db2.gz CZHSMVQVPMGTIU-UHFFFAOYSA-N 0 0 430.711 3.211 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)c([O-])c1 ZINC000020309742 557007204 /nfs/dbraw/zinc/00/72/04/557007204.db2.gz AEEBTKMVFJGEMW-HXUWFJFHSA-N 0 0 428.460 3.070 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)cc2)cc(OC)c1OC ZINC000046132153 557036262 /nfs/dbraw/zinc/03/62/62/557036262.db2.gz LWAZYISYZFJEGU-KRWDZBQOSA-N 0 0 431.464 3.228 50 30 IGEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCO3)c1 ZINC000046126836 557038425 /nfs/dbraw/zinc/03/84/25/557038425.db2.gz UNZYOHPGZLZBRO-UHFFFAOYSA-N 0 0 434.452 3.226 50 30 IGEARN COC(=O)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2OC)cc1 ZINC000046132273 557038472 /nfs/dbraw/zinc/03/84/72/557038472.db2.gz ZEWMMYYTCIKCKZ-SFHVURJKSA-N 0 0 425.485 3.167 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)cc1OC ZINC000046126584 557038485 /nfs/dbraw/zinc/03/84/85/557038485.db2.gz OAUXNRRECCZFKS-UHFFFAOYSA-N 0 0 434.452 3.226 50 30 IGEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046132678 557042636 /nfs/dbraw/zinc/04/26/36/557042636.db2.gz VEOXOOMWVDQVRD-IBGZPJMESA-N 0 0 425.485 3.233 50 30 IGEARN CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O ZINC000004756482 557084527 /nfs/dbraw/zinc/08/45/27/557084527.db2.gz GBBMLLHMKIJPFA-XQNSMLJCSA-N 0 0 425.537 3.403 50 30 IGEARN N#Cc1cccc(COC(=O)CN2CCN(Cc3ccc(Br)cc3F)CC2)c1 ZINC000072294518 557161075 /nfs/dbraw/zinc/16/10/75/557161075.db2.gz LPDAXHNABCNBKE-UHFFFAOYSA-N 0 0 446.320 3.321 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000096299943 557194666 /nfs/dbraw/zinc/19/46/66/557194666.db2.gz RHNOZQFJMQYBFV-XGIGFIBQSA-N 0 0 431.539 3.032 50 30 IGEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100874201 557196796 /nfs/dbraw/zinc/19/67/96/557196796.db2.gz FQOXJFGOQUMKBD-FCQUAONHSA-N 0 0 442.493 3.442 50 30 IGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000096318683 557199228 /nfs/dbraw/zinc/19/92/28/557199228.db2.gz XDWDMEAYSFKOGD-LRWZUSMTSA-N 0 0 447.513 3.029 50 30 IGEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3nc(N)nn32)cc1 ZINC000018198964 557250805 /nfs/dbraw/zinc/25/08/05/557250805.db2.gz MAFAHPUQYNPURB-OYHNWAKOSA-N 0 0 447.495 3.302 50 30 IGEARN COc1ccc(Cn2c(=O)nc3ccccc3c2NC(=O)Nc2ccccc2C#N)cc1 ZINC000101113895 557256311 /nfs/dbraw/zinc/25/63/11/557256311.db2.gz ITFBGRKYUGDJAA-XAYXJRQQSA-N 0 0 425.448 3.391 50 30 IGEARN CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000012907307 557263368 /nfs/dbraw/zinc/26/33/68/557263368.db2.gz DTMFBWCNUCQAII-UHFFFAOYSA-N 0 0 428.514 3.148 50 30 IGEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1 ZINC000101028730 557281662 /nfs/dbraw/zinc/28/16/62/557281662.db2.gz LHHMOIVDJSXHHH-CWRNSKLLSA-N 0 0 428.491 3.498 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000102406965 557301743 /nfs/dbraw/zinc/30/17/43/557301743.db2.gz CKCHIGMROCULLO-IPVOUAOMSA-N 0 0 441.509 3.462 50 30 IGEARN CC(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)cc1 ZINC000102787048 557308322 /nfs/dbraw/zinc/30/83/22/557308322.db2.gz LUZPMWXSTZUEOR-LSDHQDQOSA-N 0 0 435.571 3.424 50 30 IGEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1CS(=O)(=O)NC(C)C ZINC000014249198 557329416 /nfs/dbraw/zinc/32/94/16/557329416.db2.gz IWNWIICDLVOHJY-UHFFFAOYSA-N 0 0 440.525 3.008 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)ccc2O1 ZINC000102549374 557348876 /nfs/dbraw/zinc/34/88/76/557348876.db2.gz DIAXDLJRKHQXKY-NZXCCLHUSA-N 0 0 444.491 3.114 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102564412 557354377 /nfs/dbraw/zinc/35/43/77/557354377.db2.gz AVACAUHYYZKBKM-NHFXJNLRSA-N 0 0 445.899 3.169 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccncc3)ccc2O1 ZINC000102606009 557358121 /nfs/dbraw/zinc/35/81/21/557358121.db2.gz MEZILQQFCOEEBK-JZFJIDBXSA-N 0 0 444.491 3.114 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102664680 557362221 /nfs/dbraw/zinc/36/22/21/557362221.db2.gz DVKWCCFZAXRHPU-RRQHQGNBSA-N 0 0 432.542 3.450 50 30 IGEARN C=CCSc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000023479019 557363635 /nfs/dbraw/zinc/36/36/35/557363635.db2.gz JGBPTVYPPZRGFV-UHFFFAOYSA-N 0 0 442.560 3.299 50 30 IGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1 ZINC000011691970 557385688 /nfs/dbraw/zinc/38/56/88/557385688.db2.gz SZHYPULPFJGEHA-MDOVXXIYSA-N 0 0 440.500 3.421 50 30 IGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102874300 557396228 /nfs/dbraw/zinc/39/62/28/557396228.db2.gz MWPLRRLTJAAYCN-JBCNATCCSA-N 0 0 441.480 3.171 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102878247 557407030 /nfs/dbraw/zinc/40/70/30/557407030.db2.gz OESUMHLNCKGKKW-NHFXJNLRSA-N 0 0 441.480 3.089 50 30 IGEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102880294 557407748 /nfs/dbraw/zinc/40/77/48/557407748.db2.gz LBSLSBWCSDPCHZ-AYWGPLOBSA-N 0 0 449.551 3.349 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1OC ZINC000102881617 557408121 /nfs/dbraw/zinc/40/81/21/557408121.db2.gz QFVPGFVDWZXEDT-LFVOPCPISA-N 0 0 431.872 3.161 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1 ZINC000103027573 557416698 /nfs/dbraw/zinc/41/66/98/557416698.db2.gz ZFYUPPFFOBSGIC-ICLZECGLSA-N 0 0 438.462 3.467 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000103996710 557446899 /nfs/dbraw/zinc/44/68/99/557446899.db2.gz MNUCRNKASQHMCW-CBLITQMPSA-N 0 0 437.492 3.477 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000103996704 557447007 /nfs/dbraw/zinc/44/70/07/557447007.db2.gz MNUCRNKASQHMCW-NYSCORLISA-N 0 0 437.492 3.477 50 30 IGEARN COc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000104222173 557453674 /nfs/dbraw/zinc/45/36/74/557453674.db2.gz OMWHOGXNAGTTMD-IBOXJLQUSA-N 0 0 427.413 3.018 50 30 IGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(OC)cc2OC)C1=O ZINC000001076343 562920362 /nfs/dbraw/zinc/92/03/62/562920362.db2.gz WDAXDFFXOSKWNK-NRFANRHFSA-N 0 0 446.297 3.460 50 30 IGEARN CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000003287283 562933773 /nfs/dbraw/zinc/93/37/73/562933773.db2.gz OFVCCSDPCSVBBN-GOSISDBHSA-N 0 0 445.928 3.245 50 30 IGEARN COc1ccc(-n2nc(C(=O)N3CCC(C#N)CC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000006578119 562947980 /nfs/dbraw/zinc/94/79/80/562947980.db2.gz PNNRAAUGNZJZTC-UHFFFAOYSA-N 0 0 441.491 3.262 50 30 IGEARN CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC ZINC000008670279 562960652 /nfs/dbraw/zinc/96/06/52/562960652.db2.gz JDNWXSIHMFUKEJ-MDZDMXLPSA-N 0 0 441.267 3.470 50 30 IGEARN COC(=O)[C@@H](/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl ZINC000008671092 562960772 /nfs/dbraw/zinc/96/07/72/562960772.db2.gz PJWKNGPDPAAESU-MSGYXIIISA-N 0 0 440.239 3.376 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 ZINC000008690272 562963227 /nfs/dbraw/zinc/96/32/27/562963227.db2.gz VQMNUKHZIMLCII-QFIPXVFZSA-N 0 0 447.491 3.128 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1 ZINC000008743744 562963915 /nfs/dbraw/zinc/96/39/15/562963915.db2.gz UYTFYWYFAFFTPV-QFIPXVFZSA-N 0 0 447.491 3.128 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000015894569 563018302 /nfs/dbraw/zinc/01/83/02/563018302.db2.gz RGFPZEQXRZASNX-MMCXBBQTSA-N 0 0 432.542 3.450 50 30 IGEARN CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n12 ZINC000001016884 568651955 /nfs/dbraw/zinc/65/19/55/568651955.db2.gz ZTMROIOSYYWYHI-UHFFFAOYSA-N 0 0 449.854 3.258 50 30 IGEARN CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC ZINC000001080108 568656912 /nfs/dbraw/zinc/65/69/12/568656912.db2.gz MRQQHYJHTLKJOV-UHFFFAOYSA-N 0 0 443.525 3.392 50 30 IGEARN N#Cc1ccsc1N(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000001390638 568785231 /nfs/dbraw/zinc/78/52/31/568785231.db2.gz ALZWICNGDIDANK-UHFFFAOYSA-N 0 0 440.474 3.482 50 30 IGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(OC)c(OC)cc2OC)cc1 ZINC000016789669 568792783 /nfs/dbraw/zinc/79/27/83/568792783.db2.gz AIZDAQLDGOCVOR-CIAFOILYSA-N 0 0 429.502 3.236 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000008915561 568817477 /nfs/dbraw/zinc/81/74/77/568817477.db2.gz YDDMUMJMVIGXOP-CKNGIZQFSA-N 0 0 434.492 3.104 50 30 IGEARN C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccc(F)cc2)cc1 ZINC000008915369 568817491 /nfs/dbraw/zinc/81/74/91/568817491.db2.gz UPGCDXJJHFSKMR-ZWOKBUDYSA-N 0 0 438.377 3.494 50 30 IGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cc(OC)ccc2OC)C1=O ZINC000009594444 568819173 /nfs/dbraw/zinc/81/91/73/568819173.db2.gz PPIOENKZOMXZLG-OAQYLSRUSA-N 0 0 446.297 3.460 50 30 IGEARN C#Cc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccncc3)C2)c1 ZINC000014530953 568826316 /nfs/dbraw/zinc/82/63/16/568826316.db2.gz ZLUDZDYXVYSLBX-DEOSSOPVSA-N 0 0 431.536 3.265 50 30 IGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=S ZINC000015319037 568828318 /nfs/dbraw/zinc/82/83/18/568828318.db2.gz OXEVLPZQCDYGPP-HXUWFJFHSA-N 0 0 439.537 3.216 50 30 IGEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000001076116 568832783 /nfs/dbraw/zinc/83/27/83/568832783.db2.gz DIVOIDFYKBLQIY-LJQANCHMSA-N 0 0 431.242 3.351 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)cc1 ZINC000006155978 568848041 /nfs/dbraw/zinc/84/80/41/568848041.db2.gz VPEGEPUSSKTPJV-IRLDBZIGSA-N 0 0 443.521 3.386 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(OC)cc1 ZINC000006155943 568848063 /nfs/dbraw/zinc/84/80/63/568848063.db2.gz SNOWPRAJENOVDH-UNMCSNQZSA-N 0 0 443.521 3.386 50 30 IGEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1C(N)=O ZINC000019633705 568854837 /nfs/dbraw/zinc/85/48/37/568854837.db2.gz ZBWLYMBYGIOCTK-UHFFFAOYSA-N 0 0 441.488 3.012 50 30 IGEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1ccccc1OC ZINC000020274953 568855776 /nfs/dbraw/zinc/85/57/76/568855776.db2.gz KZOACBWAGLNLHS-UHFFFAOYSA-N 0 0 449.540 3.387 50 30 IGEARN C=CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1-c1ccco1 ZINC000023201932 568859457 /nfs/dbraw/zinc/85/94/57/568859457.db2.gz IXRLZICGSLEVSX-UHFFFAOYSA-N 0 0 425.470 3.270 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 ZINC000217604545 568883357 /nfs/dbraw/zinc/88/33/57/568883357.db2.gz VXHDNWGFOLWMBG-NIKGAXFTSA-N 0 0 438.505 3.077 50 30 IGEARN Cn1c2nc(SCCCC#N)n(Cc3ccc(Cl)c(Cl)c3)c2c(=O)n(C)c1=O ZINC000006444955 568907274 /nfs/dbraw/zinc/90/72/74/568907274.db2.gz PBELTZBBZQZIIJ-UHFFFAOYSA-N 0 0 438.340 3.185 50 30 IGEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000006512721 568928482 /nfs/dbraw/zinc/92/84/82/568928482.db2.gz RGODWLGGDDSAOL-MAVBTGMRSA-N 0 0 427.526 3.362 50 30 IGEARN COc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000036392632 569098426 /nfs/dbraw/zinc/09/84/26/569098426.db2.gz HZEZTHOVZGKHMI-UHFFFAOYSA-N 0 0 448.479 3.435 50 30 IGEARN C=C1C(N2CCC(NC(=O)Nc3cccc(C#N)c3)CC2)=NS(=O)(=O)C1c1ccccc1 ZINC000065271803 569128634 /nfs/dbraw/zinc/12/86/34/569128634.db2.gz XJGUXTORHITHKH-UHFFFAOYSA-N 0 0 449.536 3.317 50 30 IGEARN N#Cc1ccc(Oc2cccc(C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000089780729 569162897 /nfs/dbraw/zinc/16/28/97/569162897.db2.gz KCFNUDYTRSCOML-YADHBBJMSA-N 0 0 433.420 3.083 50 30 IGEARN C=C[C@H](CC(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CCC)c1ccccc1 ZINC000089955443 569168828 /nfs/dbraw/zinc/16/88/28/569168828.db2.gz BTGNEQRZQLXURD-QGZVFWFLSA-N 0 0 438.528 3.500 50 30 IGEARN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000002098838 569179461 /nfs/dbraw/zinc/17/94/61/569179461.db2.gz YIZLYSPLARIDSE-FBHDLOMBSA-N 0 0 426.421 3.437 50 30 IGEARN COc1ccc(C=NN=C2NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)cc1OC ZINC000252593461 569192871 /nfs/dbraw/zinc/19/28/71/569192871.db2.gz BJZJDHDNEJVWBQ-ZZGZBPTQSA-N 0 0 427.482 3.315 50 30 IGEARN COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3cc(OC)ccc3N2[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002332316 569274700 /nfs/dbraw/zinc/27/47/00/569274700.db2.gz FROGISDDCMUVBR-KHUIQGCPSA-N 0 0 447.447 3.243 50 30 IGEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(OC)c1 ZINC000009222207 569294387 /nfs/dbraw/zinc/29/43/87/569294387.db2.gz KQGRPDFYUJLEOD-XAYXJRQQSA-N 0 0 441.491 3.461 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1 ZINC000009765996 569298013 /nfs/dbraw/zinc/29/80/13/569298013.db2.gz LZCWKIQYUJPQAL-UHFFFAOYSA-N 0 0 429.567 3.035 50 30 IGEARN N#Cc1cnn(-c2ccc(C(=O)Nc3ccc(F)cc3I)cc2)c1N ZINC000079022130 569322541 /nfs/dbraw/zinc/32/25/41/569322541.db2.gz OKQIWXUSDBUGEF-UHFFFAOYSA-N 0 0 447.211 3.322 50 30 IGEARN COc1ccc(C(=O)NC2=N[C@@H](c3ccc(Br)cc3)CC(=O)N2)cc1OC ZINC000020135765 569335719 /nfs/dbraw/zinc/33/57/19/569335719.db2.gz RNIMIZGKZAQIQG-CQSZACIVSA-N 0 0 432.274 3.388 50 30 IGEARN COc1ccc(C(=O)Cc2nc3ccc(C(=O)NCc4ccncc4)cc3[nH]c2=O)cc1 ZINC000020156476 569353722 /nfs/dbraw/zinc/35/37/22/569353722.db2.gz OVZVZGYEQSNXQI-BKUYFWCQSA-N 0 0 428.448 3.151 50 30 IGEARN CC(=O)c1ccc(N2CCN(S(=O)(=O)Cc3ccc(Cl)cc3C#N)CC2)c(F)c1 ZINC000095465338 569370664 /nfs/dbraw/zinc/37/06/64/569370664.db2.gz HMSLWJOLKQQHMZ-UHFFFAOYSA-N 0 0 435.908 3.205 50 30 IGEARN C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F ZINC000002623273 569411380 /nfs/dbraw/zinc/41/13/80/569411380.db2.gz FOOYNKREWVCCNK-UHFFFAOYSA-N 0 0 426.473 3.407 50 30 IGEARN Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)c1Br ZINC000002792974 569421546 /nfs/dbraw/zinc/42/15/46/569421546.db2.gz CQHUFJPTGNAYAM-UHFFFAOYSA-N 0 0 438.376 3.430 50 30 IGEARN COc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000028838076 569422238 /nfs/dbraw/zinc/42/22/38/569422238.db2.gz PIHNDUXKDDRFRM-INIZCTEOSA-N 0 0 442.541 3.181 50 30 IGEARN Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)cc1C ZINC000057427071 569434744 /nfs/dbraw/zinc/43/47/44/569434744.db2.gz XDERUIIMPFNIQY-UHFFFAOYSA-N 0 0 444.516 3.400 50 30 IGEARN C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccc(Br)cc1 ZINC000003455120 569451795 /nfs/dbraw/zinc/45/17/95/569451795.db2.gz MRJYOPCAMJDCDQ-OAHLLOKOSA-N 0 0 437.363 3.281 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1C ZINC000003533274 569453458 /nfs/dbraw/zinc/45/34/58/569453458.db2.gz PUWIKCLYAKJDRW-UHFFFAOYSA-N 0 0 438.933 3.234 50 30 IGEARN Cc1cc(Br)oc1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N ZINC000058356822 569453520 /nfs/dbraw/zinc/45/35/20/569453520.db2.gz FXSJHTVMQYUNJW-UHFFFAOYSA-N 0 0 428.290 3.353 50 30 IGEARN CCc1c(C(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)cnn1-c1cccc(Cl)c1 ZINC000058440926 569454861 /nfs/dbraw/zinc/45/48/61/569454861.db2.gz DFUNUYGHXZFOFP-UHFFFAOYSA-N 0 0 449.946 3.329 50 30 IGEARN C=CCOC(=O)c1sc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)nc1C ZINC000031811000 569457726 /nfs/dbraw/zinc/45/77/26/569457726.db2.gz QWZPDNWMLWVWJQ-UHFFFAOYSA-N 0 0 434.495 3.196 50 30 IGEARN N#Cc1cccc(COc2cccc(NC(=O)CCc3ccc(S(N)(=O)=O)cc3)c2)c1 ZINC000032288988 569461040 /nfs/dbraw/zinc/46/10/40/569461040.db2.gz XLVPBJIKNYTKQZ-UHFFFAOYSA-N 0 0 435.505 3.356 50 30 IGEARN O=S(=O)(c1ccc(-c2csc(N=NCc3ccccc3F)n2)cc1)N1CCOCC1 ZINC000008781013 569475678 /nfs/dbraw/zinc/47/56/78/569475678.db2.gz IMXGHVJJYIWIMY-LPYMAVHISA-N 0 0 446.529 3.416 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000008883369 569483042 /nfs/dbraw/zinc/48/30/42/569483042.db2.gz UOIXVSWKSPHZQE-UHFFFAOYSA-N 0 0 430.512 3.420 50 30 IGEARN C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1 ZINC000008917387 569486039 /nfs/dbraw/zinc/48/60/39/569486039.db2.gz LEVAXAKWNMRJEP-HNNXBMFYSA-N 0 0 437.974 3.238 50 30 IGEARN CC(=CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)Cc1ccccc1 ZINC000008926002 569487169 /nfs/dbraw/zinc/48/71/69/569487169.db2.gz BEAHDNYVRYHPQU-ZKSVZRDSSA-N 0 0 428.496 3.167 50 30 IGEARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c(C)n1-c1ccccn1 ZINC000040116388 569489254 /nfs/dbraw/zinc/48/92/54/569489254.db2.gz ZILYMLHIRFGRDX-DEOSSOPVSA-N 0 0 427.464 3.011 50 30 IGEARN N#Cc1c(F)cccc1NCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000040122791 569489655 /nfs/dbraw/zinc/48/96/55/569489655.db2.gz VWTDHNZCPMJAIT-HSZRJFAPSA-N 0 0 430.483 3.267 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000008974088 569492865 /nfs/dbraw/zinc/49/28/65/569492865.db2.gz BMTQJQDHCZXORC-OVGZCAFISA-N 0 0 436.942 3.020 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000009068008 569499992 /nfs/dbraw/zinc/49/99/92/569499992.db2.gz WVUVWUXQUMLQNS-HXUWFJFHSA-N 0 0 442.537 3.057 50 30 IGEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009086334 569500623 /nfs/dbraw/zinc/50/06/23/569500623.db2.gz JOOYMSQXXGQART-QAPCUYQASA-N 0 0 427.478 3.292 50 30 IGEARN N#CCSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 ZINC000009111745 569502333 /nfs/dbraw/zinc/50/23/33/569502333.db2.gz STHZNBNEGKAAGD-UHFFFAOYSA-N 0 0 425.539 3.334 50 30 IGEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)oc2c1 ZINC000009184208 569509927 /nfs/dbraw/zinc/50/99/27/569509927.db2.gz ZKHVAOBOVUVAPU-UHFFFAOYSA-N 0 0 442.512 3.290 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)ccc1O ZINC000009272994 569518021 /nfs/dbraw/zinc/51/80/21/569518021.db2.gz UGXPUNSVUNOWNT-OAQYLSRUSA-N 0 0 441.480 3.333 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009311885 569521814 /nfs/dbraw/zinc/52/18/14/569521814.db2.gz DEJRQYPWCOMPOK-NYHFZMIOSA-N 0 0 436.508 3.301 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380468 569527901 /nfs/dbraw/zinc/52/79/01/569527901.db2.gz UEKFVYMAJFLZER-UYAOXDASSA-N 0 0 438.436 3.361 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)c3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009422301 569532842 /nfs/dbraw/zinc/53/28/42/569532842.db2.gz LJGXNRLGHZKEHM-IOGQSSPCSA-N 0 0 449.985 3.321 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)C1=O ZINC000009431996 569534345 /nfs/dbraw/zinc/53/43/45/569534345.db2.gz QQILPPMKGAEUJY-RUZDIDTESA-N 0 0 430.460 3.062 50 30 IGEARN COc1cccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009448960 569536185 /nfs/dbraw/zinc/53/61/85/569536185.db2.gz QPZSUMJJOKXITO-ZSBAHVMLSA-N 0 0 436.599 3.263 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009450326 569536309 /nfs/dbraw/zinc/53/63/09/569536309.db2.gz UCIHICJJPQJHLX-NHWLHPCLSA-N 0 0 426.972 3.246 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009451638 569536372 /nfs/dbraw/zinc/53/63/72/569536372.db2.gz NEGZNXYYZBCJGG-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN C#CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC ZINC000009471296 569538956 /nfs/dbraw/zinc/53/89/56/569538956.db2.gz RMBBCNWRPLYLLF-BOPFTXTBSA-N 0 0 441.306 3.240 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000009579864 569548593 /nfs/dbraw/zinc/54/85/93/569548593.db2.gz WJBPHUWCJZLMQO-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000009670066 569558219 /nfs/dbraw/zinc/55/82/19/569558219.db2.gz HYHHOCFCPLBTKI-UHFFFAOYSA-N 0 0 430.555 3.203 50 30 IGEARN CCOc1c(C)cc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C ZINC000070922568 569563432 /nfs/dbraw/zinc/56/34/32/569563432.db2.gz CGZQLDLNUNLUBU-UHFFFAOYSA-N 0 0 428.558 3.164 50 30 IGEARN C=CCNS(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3Cl)o2)c1 ZINC000009781537 569567592 /nfs/dbraw/zinc/56/75/92/569567592.db2.gz IEOYGZJRDOVUJR-UHFFFAOYSA-N 0 0 433.873 3.211 50 30 IGEARN COc1cc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc(OC)c1OC ZINC000009937375 569573795 /nfs/dbraw/zinc/57/37/95/569573795.db2.gz LMLAJROUSQMRBI-UHFFFAOYSA-N 0 0 443.459 3.098 50 30 IGEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c(C#N)c1C ZINC000010165914 569578200 /nfs/dbraw/zinc/57/82/00/569578200.db2.gz PAHXOMWGYRZQCF-CHWSQXEVSA-N 0 0 433.555 3.287 50 30 IGEARN Cc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000001255476 132240889 /nfs/dbraw/zinc/24/08/89/132240889.db2.gz HYIAJXIKEDXFNY-UHFFFAOYSA-N 0 0 449.511 3.318 50 30 IGEARN CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000008687214 132290546 /nfs/dbraw/zinc/29/05/46/132290546.db2.gz QDRZGVYHJHZZEC-QFIPXVFZSA-N 0 0 449.580 3.427 50 30 IGEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1 ZINC000012803847 518290836 /nfs/dbraw/zinc/29/08/36/518290836.db2.gz AMEJJRWLWQFBLS-UHFFFAOYSA-N 0 0 437.546 3.463 50 30 IGEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCCOc2c(Cl)cccc2Cl)c1 ZINC000013015827 518292420 /nfs/dbraw/zinc/29/24/20/518292420.db2.gz AEUOJPUMQIHGQV-UHFFFAOYSA-N 0 0 428.293 3.141 50 30 IGEARN C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC ZINC000009720578 518314933 /nfs/dbraw/zinc/31/49/33/518314933.db2.gz DDGQOVQNEGVCRL-QGOAFFKASA-N 0 0 429.494 3.425 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009487720 518343462 /nfs/dbraw/zinc/34/34/62/518343462.db2.gz DSIZOJWDUWMTSQ-JGNZBCPXSA-N 0 0 442.562 3.123 50 30 IGEARN C=C(Br)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1 ZINC000058017221 518583461 /nfs/dbraw/zinc/58/34/61/518583461.db2.gz LXJXMKPCLCKBOY-NSHDSACASA-N 0 0 435.771 3.399 50 30 IGEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c(=O)c2c1 ZINC000020738124 518617076 /nfs/dbraw/zinc/61/70/76/518617076.db2.gz GKGHYCPCJKAXJX-UHFFFAOYSA-N 0 0 432.524 3.037 50 30 IGEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCN(CC)CC4)c3)c(=O)c2c1 ZINC000020725103 518617396 /nfs/dbraw/zinc/61/73/96/518617396.db2.gz TXHPDHVPXWQENQ-UHFFFAOYSA-N 0 0 446.551 3.427 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@H](C)O ZINC000036308964 518750235 /nfs/dbraw/zinc/75/02/35/518750235.db2.gz UTQCNNGVFXOXKJ-UWJYYQICSA-N 0 0 430.570 3.130 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1 ZINC000001004106 518772432 /nfs/dbraw/zinc/77/24/32/518772432.db2.gz IMGZODUTNLTISH-UHFFFAOYSA-N 0 0 429.567 3.485 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CC(C)C)C(=O)NCC ZINC000036031468 518793345 /nfs/dbraw/zinc/79/33/45/518793345.db2.gz WGPQPLCSNFDLGQ-UHFFFAOYSA-N 0 0 448.589 3.239 50 30 IGEARN C=CCN([C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccccc1 ZINC000036025823 518804005 /nfs/dbraw/zinc/80/40/05/518804005.db2.gz WKDSFRLMBMGSLL-KRWDZBQOSA-N 0 0 432.542 3.360 50 30 IGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000009288078 518836545 /nfs/dbraw/zinc/83/65/45/518836545.db2.gz OOOACHROHHGYEV-LJQANCHMSA-N 0 0 439.443 3.354 50 30 IGEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)C1 ZINC000009234036 518919085 /nfs/dbraw/zinc/91/90/85/518919085.db2.gz DLELIECLGFUSOE-MRXNPFEDSA-N 0 0 441.915 3.321 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccs2)CC1 ZINC000036212107 518927453 /nfs/dbraw/zinc/92/74/53/518927453.db2.gz OCMNDULDCVAOPM-HXUWFJFHSA-N 0 0 425.554 3.010 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)CCc2ccccc2)CC1 ZINC000036212105 518928050 /nfs/dbraw/zinc/92/80/50/518928050.db2.gz IUYHRILZNBRRGO-RUZDIDTESA-N 0 0 447.579 3.267 50 30 IGEARN C=CCc1cccc([C@H]2OCCn3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000009348313 519143765 /nfs/dbraw/zinc/14/37/65/519143765.db2.gz JTINNEJPYTVEOV-XMMPIXPASA-N 0 0 443.503 3.259 50 30 IGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c1=O ZINC000038652724 519160639 /nfs/dbraw/zinc/16/06/39/519160639.db2.gz MXLJYVLIDOJQNQ-UHFFFAOYSA-N 0 0 439.269 3.210 50 30 IGEARN C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009764320 519204709 /nfs/dbraw/zinc/20/47/09/519204709.db2.gz IRPQPAPFAOUKHK-LBPRGKRZSA-N 0 0 448.614 3.485 50 30 IGEARN CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)nnc1N1CCOCC1 ZINC000021621581 519489381 /nfs/dbraw/zinc/48/93/81/519489381.db2.gz UYORZWUKLJPRMK-AWEZNQCLSA-N 0 0 448.980 3.415 50 30 IGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000012808795 519807640 /nfs/dbraw/zinc/80/76/40/519807640.db2.gz KKWWLMCIKXQTCE-VOIUYBSRSA-N 0 0 438.528 3.113 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000019643334 519974334 /nfs/dbraw/zinc/97/43/34/519974334.db2.gz FYFMUFLWXPWPAH-VIZZQPHQSA-N 0 0 445.487 3.018 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCC)c1 ZINC000013482433 520503312 /nfs/dbraw/zinc/50/33/12/520503312.db2.gz FPNNMCBFQCCFTR-VIZZQPHQSA-N 0 0 427.497 3.261 50 30 IGEARN CCOC(=O)C1=C(CSc2nc(C)cc(C(F)(F)F)c2C#N)NC(=O)N[C@@H]1CC ZINC000012522293 520526965 /nfs/dbraw/zinc/52/69/65/520526965.db2.gz UJPPOCUUSUYOIT-GFCCVEGCSA-N 0 0 428.436 3.281 50 30 IGEARN CCOC(=O)COc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1 ZINC000006194872 520802600 /nfs/dbraw/zinc/80/26/00/520802600.db2.gz DNUUDIFJKUBJDE-NRFANRHFSA-N 0 0 433.460 3.370 50 30 IGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000019720105 520825347 /nfs/dbraw/zinc/82/53/47/520825347.db2.gz RBNKVQVDBZDTJT-IVZQSRNASA-N 0 0 435.476 3.483 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OC)cc1 ZINC000006155973 521091826 /nfs/dbraw/zinc/09/18/26/521091826.db2.gz VPEGEPUSSKTPJV-UNMCSNQZSA-N 0 0 443.521 3.386 50 30 IGEARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCC2(CC1)OCCO2 ZINC000082059017 521369482 /nfs/dbraw/zinc/36/94/82/521369482.db2.gz WKMOITBATSCTEV-AWEZNQCLSA-N 0 0 431.489 3.169 50 30 IGEARN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C(O)C3CC3)[C@H]2c2ccccc2C)c1 ZINC000058306446 521817809 /nfs/dbraw/zinc/81/78/09/521817809.db2.gz ACLUAXJMFMADST-HXUWFJFHSA-N 0 0 449.459 3.447 50 30 IGEARN COc1cc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)ccc1OCC#N ZINC000003353630 521933508 /nfs/dbraw/zinc/93/35/08/521933508.db2.gz GPRDBLBIHYPTJH-HWKANZROSA-N 0 0 436.251 3.494 50 30 IGEARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2C)c1=O ZINC000002406025 522064100 /nfs/dbraw/zinc/06/41/00/522064100.db2.gz OLMQGTHPLHBTLC-AFUMVMLFSA-N 0 0 426.480 3.440 50 30 IGEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009086331 522165804 /nfs/dbraw/zinc/16/58/04/522165804.db2.gz JOOYMSQXXGQART-MAUKXSAKSA-N 0 0 427.478 3.292 50 30 IGEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3ncnn32)cc1 ZINC000016971208 522174029 /nfs/dbraw/zinc/17/40/29/522174029.db2.gz IOIKTVYVANCMGK-VGSWGCGISA-N 0 0 430.464 3.489 50 30 IGEARN COC(=O)c1cnc(N=NC(C)c2cc(OC)c(OC)c(OC)c2)nc1C(F)(F)F ZINC000020615092 522338122 /nfs/dbraw/zinc/33/81/22/522338122.db2.gz VHYUDNSDYKCQOM-PGGKNCGUSA-N 0 0 428.367 3.144 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccncc3)C2)cc(OC)c1OC ZINC000018198223 522922656 /nfs/dbraw/zinc/92/26/56/522922656.db2.gz QIICJGSABZLDQD-LHSJRXKWSA-N 0 0 433.468 3.115 50 30 IGEARN COc1ccc(-c2csc3ncn(C[C@@H](O)COc4ccc(C#N)cc4)c(=O)c23)cc1 ZINC000012804862 523174445 /nfs/dbraw/zinc/17/44/45/523174445.db2.gz HNLDYFCNYQPROC-QGZVFWFLSA-N 0 0 433.489 3.445 50 30 IGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)cc1OC ZINC000012418455 523189500 /nfs/dbraw/zinc/18/95/00/523189500.db2.gz PMYQWFYANVJTIA-UHFFFAOYSA-N 0 0 448.479 3.201 50 30 IGEARN COC(=O)CSc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009189973 523247796 /nfs/dbraw/zinc/24/77/96/523247796.db2.gz GHDZRVBXKNNIGF-KRWDZBQOSA-N 0 0 434.468 3.480 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009232480 523280311 /nfs/dbraw/zinc/28/03/11/523280311.db2.gz ZZNAJSXEUWLPOV-IBGZPJMESA-N 0 0 426.425 3.218 50 30 IGEARN COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(c3ccccc3F)C2=O)cc1F ZINC000016677656 523361231 /nfs/dbraw/zinc/36/12/31/523361231.db2.gz DQJYUQOQGDYLHU-SCWWFSKWSA-N 0 0 432.452 3.287 50 30 IGEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CO)CC(C)C)ccc3C2=O)cc1 ZINC000012896292 523424537 /nfs/dbraw/zinc/42/45/37/523424537.db2.gz YVHMMYTZEFZWTL-SXOHWRJOSA-N 0 0 425.481 3.213 50 30 IGEARN COc1ccc(CCNC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)cc1OC ZINC000012371305 523959507 /nfs/dbraw/zinc/95/95/07/523959507.db2.gz CVZBMENUXCXXJK-UHFFFAOYSA-N 0 0 438.553 3.119 50 30 IGEARN Cc1cc(C)c(N(C[C@@H](O)Cn2cc(/C=N/O)c3ccccc32)S(C)(=O)=O)c(C)c1 ZINC000006156655 524275926 /nfs/dbraw/zinc/27/59/26/524275926.db2.gz RFUDFYNZJVQJFU-YRJNPLERSA-N 0 0 429.542 3.202 50 30 IGEARN COc1ccccc1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1 ZINC000012608882 524328917 /nfs/dbraw/zinc/32/89/17/524328917.db2.gz LUTIMIMOQNGJFG-CYBMUJFWSA-N 0 0 430.555 3.134 50 30 IGEARN COc1ccccc1CC(=O)C=Cc1c(CCN(C)C(C)=O)cc2c(c1OC)OCO2 ZINC000085898446 524377331 /nfs/dbraw/zinc/37/73/31/524377331.db2.gz RHPFTBXGGWBCLO-KTKRTIGZSA-N 0 0 425.481 3.278 50 30 IGEARN C[C@H](NCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccccc1F ZINC000013031443 525307710 /nfs/dbraw/zinc/30/77/10/525307710.db2.gz PKTVXPSZRKJGMV-INIZCTEOSA-N 0 0 446.548 3.366 50 30 IGEARN C[C@@H]1Cc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc2N1S(C)(=O)=O ZINC000012742360 525519637 /nfs/dbraw/zinc/51/96/37/525519637.db2.gz OBZYGHLVJXDOOU-GFCCVEGCSA-N 0 0 445.526 3.034 50 30 IGEARN Cc1ccc(S(=O)(=O)OCCC#CC#CCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002167498 525621471 /nfs/dbraw/zinc/62/14/71/525621471.db2.gz AILBGTGGCKJLHW-UHFFFAOYSA-N 0 0 446.546 3.201 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000085412706 525782034 /nfs/dbraw/zinc/78/20/34/525782034.db2.gz IPQJFEYXQULYNQ-UTKZUKDTSA-N 0 0 437.448 3.181 50 30 IGEARN N#CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 ZINC000064985358 526484640 /nfs/dbraw/zinc/48/46/40/526484640.db2.gz KHYDROSLFRWIPT-JOCHJYFZSA-N 0 0 433.489 3.348 50 30 IGEARN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000101310878 526950821 /nfs/dbraw/zinc/95/08/21/526950821.db2.gz DWWXGYLQGHMSGU-SFEXGQDGSA-N 0 0 436.942 3.020 50 30 IGEARN O=C(CSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036452474 527064806 /nfs/dbraw/zinc/06/48/06/527064806.db2.gz ALIPWBXUWQBBQF-UHFFFAOYSA-N 0 0 446.579 3.498 50 30 IGEARN O=S(=O)(N=C1CCCCCN1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000013042045 527161316 /nfs/dbraw/zinc/16/13/16/527161316.db2.gz LTMCQLUTOKIFHL-UHFFFAOYSA-N 0 0 441.962 3.392 50 30 IGEARN ONc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000098005211 527643249 /nfs/dbraw/zinc/64/32/49/527643249.db2.gz FMRWXXZUMZSWNS-UHFFFAOYSA-N 0 0 444.132 3.417 50 30 IGEARN COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccccc3)ccc2OC)cc1 ZINC000000657629 555525763 /nfs/dbraw/zinc/52/57/63/555525763.db2.gz JLJMRIUAMGDROC-HZHRSRAPSA-N 0 0 440.477 3.235 50 30 IGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000001121536 555638206 /nfs/dbraw/zinc/63/82/06/555638206.db2.gz UYOLZAIGRZURMA-IEBWSBKVSA-N 0 0 426.400 3.491 50 30 IGEARN Cc1c(C(=O)N[C@@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000071889514 555725415 /nfs/dbraw/zinc/72/54/15/555725415.db2.gz VHARIXPUBNJSFE-INIZCTEOSA-N 0 0 429.528 3.179 50 30 IGEARN COc1ccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1OC ZINC000002246921 555761912 /nfs/dbraw/zinc/76/19/12/555761912.db2.gz PBMBTASSGKQDMX-UVHMKAGCSA-N 0 0 446.511 3.452 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002796169 555822171 /nfs/dbraw/zinc/82/21/71/555822171.db2.gz FCEKXUBJWUMGRM-NRFANRHFSA-N 0 0 445.512 3.260 50 30 IGEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(N(C)C)cc3)S2)cc1 ZINC000004087664 555960543 /nfs/dbraw/zinc/96/05/43/555960543.db2.gz WQIAWHLMBZYICI-IXOWOOARSA-N 0 0 439.541 3.102 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)o1 ZINC000004766449 556010886 /nfs/dbraw/zinc/01/08/86/556010886.db2.gz WBRDQFGYAFJPKV-MPKWNAGQSA-N 0 0 445.512 3.169 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009086215 556245505 /nfs/dbraw/zinc/24/55/05/556245505.db2.gz ZRPWVANGFHKRRS-LJQANCHMSA-N 0 0 426.425 3.218 50 30 IGEARN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C1 ZINC000013810282 556311800 /nfs/dbraw/zinc/31/18/00/556311800.db2.gz VWJAVFXSMOCCHX-PKOBYXMFSA-N 0 0 449.555 3.465 50 30 IGEARN COc1cc(OC)cc(C(=O)N[C@@H](C(=O)OCc2cn3ccccc3c2C#N)C(C)C)c1 ZINC000032682325 556426792 /nfs/dbraw/zinc/42/67/92/556426792.db2.gz VDPTYGJZIGJJMP-JOCHJYFZSA-N 0 0 435.480 3.326 50 30 IGEARN COC(=O)c1ccc(/C=N/N2C(=O)/C(=C/c3ccc(C(=O)OC)cc3)SC2=S)cc1 ZINC000015016616 556485765 /nfs/dbraw/zinc/48/57/65/556485765.db2.gz CTVCPDUAYBKMAH-VXKXJMSPSA-N 0 0 440.502 3.495 50 30 IGEARN CCOc1cc(CN=Nc2nnc(C)n2N)ccc1OCc1ccc(Br)cc1 ZINC000015081734 556501381 /nfs/dbraw/zinc/50/13/81/556501381.db2.gz NFACVJOZYPKWNB-SSDVNMTOSA-N 0 0 445.321 3.487 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 ZINC000032885686 556510131 /nfs/dbraw/zinc/51/01/31/556510131.db2.gz SKABEVFUWAKKQZ-ZIAGYGMSSA-N 0 0 427.574 3.369 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@@H](C)C[C@H](C)C2)cs1 ZINC000032885688 556510217 /nfs/dbraw/zinc/51/02/17/556510217.db2.gz SKABEVFUWAKKQZ-KBPBESRZSA-N 0 0 427.574 3.369 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894516 556562256 /nfs/dbraw/zinc/56/22/56/556562256.db2.gz LXPASGDRIXDLRW-DQBSXFRDSA-N 0 0 435.615 3.324 50 30 IGEARN CCCCn1c(N)c(N(CCOC)Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]c1=O ZINC000032907885 556563961 /nfs/dbraw/zinc/56/39/61/556563961.db2.gz FSWGKGMMQJOFEO-UHFFFAOYSA-N 0 0 447.539 3.111 50 30 IGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc4c(c3)OCC(=O)N4)c2)c1 ZINC000032908413 556564865 /nfs/dbraw/zinc/56/48/65/556564865.db2.gz YNVOQVURXOFICM-UHFFFAOYSA-N 0 0 426.428 3.456 50 30 IGEARN Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSCCOc2ccc(C#N)cc2)c1C ZINC000032909428 556573294 /nfs/dbraw/zinc/57/32/94/556573294.db2.gz CSFCLGCXOJPPJS-UHFFFAOYSA-N 0 0 447.582 3.176 50 30 IGEARN CCCC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100551793 556579973 /nfs/dbraw/zinc/57/99/73/556579973.db2.gz KSGCMLZHFUWZOE-NRFANRHFSA-N 0 0 431.529 3.247 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972504 556590996 /nfs/dbraw/zinc/59/09/96/556590996.db2.gz ZTUOTZWRRAIABN-UHFFFAOYSA-N 0 0 448.527 3.402 50 30 IGEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O ZINC000032912909 556593569 /nfs/dbraw/zinc/59/35/69/556593569.db2.gz MPMRRABNKQOPRK-GYCJOSAFSA-N 0 0 447.495 3.493 50 30 IGEARN COC(=O)c1cccc(NC(=NC(=O)c2ccccc2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973664 556594580 /nfs/dbraw/zinc/59/45/80/556594580.db2.gz YOTFXWYEHVTUNS-UHFFFAOYSA-N 0 0 433.512 3.264 50 30 IGEARN C=CCn1c(C)nnc1SCC1=C(C(=O)OC)[C@@H](c2ccccc2)NC(=O)N1C1CC1 ZINC000022969045 556610688 /nfs/dbraw/zinc/61/06/88/556610688.db2.gz MBTYHTUTRFDWOV-LJQANCHMSA-N 0 0 439.541 3.221 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000017146427 556669959 /nfs/dbraw/zinc/66/99/59/556669959.db2.gz NVVZBQZLAILTIZ-NRFANRHFSA-N 0 0 441.480 3.414 50 30 IGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000017316779 556675377 /nfs/dbraw/zinc/67/53/77/556675377.db2.gz ZIXVZKADWVKGPF-INIZCTEOSA-N 0 0 443.525 3.472 50 30 IGEARN C=CCOc1ccc(C(=O)N2CCNC(=O)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000225445706 556682399 /nfs/dbraw/zinc/68/23/99/556682399.db2.gz IAMBLWLCQDJQMD-LJQANCHMSA-N 0 0 445.313 3.336 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000018209350 556686832 /nfs/dbraw/zinc/68/68/32/556686832.db2.gz OSHBOUWOCDPGCT-SFHVURJKSA-N 0 0 432.929 3.312 50 30 IGEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(OC)c1 ZINC000252670455 556694163 /nfs/dbraw/zinc/69/41/63/556694163.db2.gz KQGRPDFYUJLEOD-UHFFFAOYSA-N 0 0 441.491 3.461 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c(OC)c1 ZINC000013729318 556721401 /nfs/dbraw/zinc/72/14/01/556721401.db2.gz ANJVMXPOKNGSSM-FQEVSTJZSA-N 0 0 437.452 3.162 50 30 IGEARN Cc1ccc(COCc2nn(C)c3c2CN(S(=O)(=O)c2cccc(C#N)c2)CC3)cc1 ZINC000033140452 556876074 /nfs/dbraw/zinc/87/60/74/556876074.db2.gz DCVZOHPZLWPBTJ-UHFFFAOYSA-N 0 0 436.537 3.064 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000046130425 557039799 /nfs/dbraw/zinc/03/97/99/557039799.db2.gz QHDYLWRXHSDCFD-GOSISDBHSA-N 0 0 427.501 3.398 50 30 IGEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(C)c1)NCCN1CCOCC1 ZINC000046133867 557040497 /nfs/dbraw/zinc/04/04/97/557040497.db2.gz BRPHFQOUYQXIPG-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)cc1Cl ZINC000046134501 557041225 /nfs/dbraw/zinc/04/12/25/557041225.db2.gz WEGZZIPZSKWKGI-UHFFFAOYSA-N 0 0 434.899 3.018 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCCN2CCOCC2)cc1Cl ZINC000046134511 557041244 /nfs/dbraw/zinc/04/12/44/557041244.db2.gz DPEGZFCKKQWABI-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN COc1ccc2[nH]cc(CCNC(c3ccc(C)cc3)=C3C(=O)N(C)C(=O)N(C)C3=O)c2c1 ZINC000016957093 557158391 /nfs/dbraw/zinc/15/83/91/557158391.db2.gz QPXVVGFSEZRHNX-ROMGYVFFSA-N 0 0 446.507 3.183 50 30 IGEARN N#CC1(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)CCCCCC1 ZINC000024773506 557166335 /nfs/dbraw/zinc/16/63/35/557166335.db2.gz IWMKPSIKKUJMPO-UHFFFAOYSA-N 0 0 425.529 3.085 50 30 IGEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000024800287 557168040 /nfs/dbraw/zinc/16/80/40/557168040.db2.gz QAEKTPSVMNUISA-UHFFFAOYSA-N 0 0 444.923 3.257 50 30 IGEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)[C@H]1COc2ccccc2O1 ZINC000100875340 557197072 /nfs/dbraw/zinc/19/70/72/557197072.db2.gz MRIIHOKTBVJQEU-BSBNDGSWSA-N 0 0 429.295 3.366 50 30 IGEARN C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100909627 557199904 /nfs/dbraw/zinc/19/99/04/557199904.db2.gz UIRDCZBNMDGYLZ-DQRAZIAOSA-N 0 0 445.566 3.279 50 30 IGEARN CCOC(=O)c1c(NC(=O)CC(=O)OC)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023313074 557212811 /nfs/dbraw/zinc/21/28/11/557212811.db2.gz INCTXPRIZNNIJE-QFIPXVFZSA-N 0 0 426.494 3.377 50 30 IGEARN C=CCn1c2cc3c(cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1)OCCO3 ZINC000101035384 557214836 /nfs/dbraw/zinc/21/48/36/557214836.db2.gz AFBBSXOSXFBECY-VHXPQNKSSA-N 0 0 449.488 3.055 50 30 IGEARN COc1cc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O ZINC000025584529 557217708 /nfs/dbraw/zinc/21/77/08/557217708.db2.gz NJFUTNDTTYTGEJ-CQSZACIVSA-N 0 0 442.253 3.003 50 30 IGEARN CCCCCCCn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100667783 557269072 /nfs/dbraw/zinc/26/90/72/557269072.db2.gz VMMUAMAEJYDSEB-ZVHZXABRSA-N 0 0 441.492 3.138 50 30 IGEARN COc1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2NC=C2C(=O)CCCC2=O)cc1 ZINC000101299360 557270687 /nfs/dbraw/zinc/27/06/87/557270687.db2.gz RSSQKIFECVKXRP-VXNXHJTFSA-N 0 0 443.507 3.207 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccc(OC)cc3)C2=O)cc1 ZINC000102128636 557313165 /nfs/dbraw/zinc/31/31/65/557313165.db2.gz NSUOKLOXUGKZBR-OEBVFIGYSA-N 0 0 440.525 3.408 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000100129491 557330189 /nfs/dbraw/zinc/33/01/89/557330189.db2.gz RUNDXUQURDLLHT-OXQOHEQNSA-N 0 0 447.491 3.129 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)c1 ZINC000102534325 557344597 /nfs/dbraw/zinc/34/45/97/557344597.db2.gz CBYGMHKZFHIOFC-HOGKFDNTSA-N 0 0 447.491 3.412 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC ZINC000102721503 557368911 /nfs/dbraw/zinc/36/89/11/557368911.db2.gz QHHRXBGWJGHALY-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102726210 557369804 /nfs/dbraw/zinc/36/98/04/557369804.db2.gz JHAYQIRQVCLCFU-MRJHHRETSA-N 0 0 441.480 3.089 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102726649 557369826 /nfs/dbraw/zinc/36/98/26/557369826.db2.gz XVVRBSFGUPPEHF-HOGKFDNTSA-N 0 0 438.524 3.466 50 30 IGEARN COc1cc(Br)c(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1O ZINC000033466889 557400489 /nfs/dbraw/zinc/40/04/89/557400489.db2.gz SDEMYWYXZVSHSM-TWGQIWQCSA-N 0 0 440.315 3.310 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102876962 557406661 /nfs/dbraw/zinc/40/66/61/557406661.db2.gz GTGCQEXDYHVYNT-LQQVSHDKSA-N 0 0 436.508 3.362 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000102884292 557409136 /nfs/dbraw/zinc/40/91/36/557409136.db2.gz BJLXQHBNIQQMBE-WOOAAIBNSA-N 0 0 429.856 3.179 50 30 IGEARN COc1cc(C2=NO[C@]3(c4ccccc4NC3=O)[C@@H]2C(=O)c2ccco2)ccc1OCC#N ZINC000102898895 557411458 /nfs/dbraw/zinc/41/14/58/557411458.db2.gz SOHPKHMUQRBOQR-GBXCKJPGSA-N 0 0 443.415 3.272 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000104201563 557453046 /nfs/dbraw/zinc/45/30/46/557453046.db2.gz DOEUEUPXKOHBDW-NHFXJNLRSA-N 0 0 426.538 3.201 50 30 IGEARN COc1cccc(-n2c3ncn(Cc4cccc(C#N)c4)c3c(=O)n(C3CCCC3)c2=O)c1 ZINC000034694308 557848788 /nfs/dbraw/zinc/84/87/88/557848788.db2.gz OILLZRDFQKLAGU-UHFFFAOYSA-N 0 0 441.491 3.393 50 30 IGEARN C=CCn1c(SCc2ccc(C(=O)NCCO)cc2)nc2sc(C)c(C)c2c1=O ZINC000002283325 562926797 /nfs/dbraw/zinc/92/67/97/562926797.db2.gz TXXCZCPMQLKDCW-UHFFFAOYSA-N 0 0 429.567 3.275 50 30 IGEARN CCCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000256543688 568664662 /nfs/dbraw/zinc/66/46/62/568664662.db2.gz BOFKYYWJAOZDPB-DYQOPPFFSA-N 0 0 444.568 3.299 50 30 IGEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1N=Cc1ccccc1O ZINC000334158147 568750815 /nfs/dbraw/zinc/75/08/15/568750815.db2.gz TWSCSAKHOAMFSW-UHFFFAOYSA-N 0 0 449.517 3.431 50 30 IGEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1N=Cc1ccccc1O ZINC000334158470 568750872 /nfs/dbraw/zinc/75/08/72/568750872.db2.gz PTZJHXLOVJPDGX-UHFFFAOYSA-N 0 0 443.488 3.369 50 30 IGEARN CN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O ZINC000001410057 568787469 /nfs/dbraw/zinc/78/74/69/568787469.db2.gz JTCGOOWTRLLDTH-UHFFFAOYSA-N 0 0 432.501 3.231 50 30 IGEARN Cc1ccc(C(NCCc2c[nH]c3ccc(F)cc23)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000001414804 568790448 /nfs/dbraw/zinc/79/04/48/568790448.db2.gz RDPLISAXYXEFEM-QLYXXIJNSA-N 0 0 434.471 3.314 50 30 IGEARN C=CCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@@H]1O ZINC000097756625 568794367 /nfs/dbraw/zinc/79/43/67/568794367.db2.gz NUCAPJLHLVNTAC-VAFBSOEGSA-N 0 0 428.525 3.218 50 30 IGEARN C=CCOC(=O)C1C(C)=Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc(Cl)cc1 ZINC000006237891 568806223 /nfs/dbraw/zinc/80/62/23/568806223.db2.gz QPRYKRULMUCXBD-INIZCTEOSA-N 0 0 434.905 3.215 50 30 IGEARN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3occc3C)CC2)C1=O ZINC000011963153 568821036 /nfs/dbraw/zinc/82/10/36/568821036.db2.gz NLRXYPSTRLCJKN-SANMLTNESA-N 0 0 447.535 3.387 50 30 IGEARN C=CCOc1ccccc1CN(C(=O)Cn1ccccc1=O)c1ccc2c(c1)OCCO2 ZINC000014184221 568824965 /nfs/dbraw/zinc/82/49/65/568824965.db2.gz ZSQKLHSKQFLROI-UHFFFAOYSA-N 0 0 432.476 3.418 50 30 IGEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NCc1ccccc1 ZINC000001118970 568833084 /nfs/dbraw/zinc/83/30/84/568833084.db2.gz CWSHBBSLGLZBMG-UHFFFAOYSA-N 0 0 435.553 3.111 50 30 IGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)C1=O ZINC000001126521 568833108 /nfs/dbraw/zinc/83/31/08/568833108.db2.gz BGJXBYNCXRQKCK-OAQYLSRUSA-N 0 0 446.297 3.460 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000002304943 568835251 /nfs/dbraw/zinc/83/52/51/568835251.db2.gz OFMHAPBANVYYCU-QDUHJBTASA-N 0 0 430.529 3.273 50 30 IGEARN C=CCSc1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 ZINC000015819568 568839839 /nfs/dbraw/zinc/83/98/39/568839839.db2.gz ZQNLRZCKKJUFDR-UHFFFAOYSA-N 0 0 448.566 3.247 50 30 IGEARN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)c1ccc(C)cc1 ZINC000015861069 568847993 /nfs/dbraw/zinc/84/79/93/568847993.db2.gz TXLZEQVRRHLGAJ-UHFFFAOYSA-N 0 0 437.525 3.051 50 30 IGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923931 568855588 /nfs/dbraw/zinc/85/55/88/568855588.db2.gz RLJTTZOMNZIKHP-NQIIRXRSSA-N 0 0 442.468 3.281 50 30 IGEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@H](C)c1ccc(F)c(F)c1 ZINC000024993383 568861149 /nfs/dbraw/zinc/86/11/49/568861149.db2.gz PLTUMTVFHATACS-FATZIPQQSA-N 0 0 425.435 3.307 50 30 IGEARN C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)COc1ccc2c(c1)CCC(=O)N2 ZINC000029015548 568864751 /nfs/dbraw/zinc/86/47/51/568864751.db2.gz LWRVIFGVJUIHPM-UHFFFAOYSA-N 0 0 448.928 3.423 50 30 IGEARN C=CCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(=O)NC1=S ZINC000016138339 568871849 /nfs/dbraw/zinc/87/18/49/568871849.db2.gz FVCYLLNDWLLDDG-PDGQHHTCSA-N 0 0 439.468 3.496 50 30 IGEARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)c1ccc(C#N)cc1 ZINC000006199011 568877081 /nfs/dbraw/zinc/87/70/81/568877081.db2.gz DDGZWKYFBWZGHX-UHFFFAOYSA-N 0 0 428.539 3.330 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000026948600 568927777 /nfs/dbraw/zinc/92/77/77/568927777.db2.gz PFLMNOADIWFIMM-UHFFFAOYSA-N 0 0 435.528 3.013 50 30 IGEARN C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)C[C@@H](C)O1 ZINC000027022976 568938922 /nfs/dbraw/zinc/93/89/22/568938922.db2.gz VCIOUIBIKXBBGT-QGCWCCPISA-N 0 0 430.511 3.154 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000002064986 568941377 /nfs/dbraw/zinc/94/13/77/568941377.db2.gz XIOVRPASDWBGJG-FNWSHLARSA-N 0 0 441.509 3.462 50 30 IGEARN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)CCC(=O)Nc1cccc(C#N)c1 ZINC000064866590 568974666 /nfs/dbraw/zinc/97/46/66/568974666.db2.gz USJBJRJWTAKEFA-UHFFFAOYSA-N 0 0 425.466 3.333 50 30 IGEARN CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681819 568992568 /nfs/dbraw/zinc/99/25/68/568992568.db2.gz DPTKSBOBUMIYPM-YBVWCTEOSA-N 0 0 433.512 3.249 50 30 IGEARN C[C@@H](CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 ZINC000065077412 569100269 /nfs/dbraw/zinc/10/02/69/569100269.db2.gz LIAJSTPALCOPOO-ZDUSSCGKSA-N 0 0 429.523 3.184 50 30 IGEARN Cc1cc(OCC(=O)Nc2ccc(C#N)cc2)nc(N2CCN(c3ccccc3)CC2)n1 ZINC000065101768 569105934 /nfs/dbraw/zinc/10/59/34/569105934.db2.gz IXAQWKWGTJEFQF-UHFFFAOYSA-N 0 0 428.496 3.001 50 30 IGEARN COc1ccc(-c2cc3n(n2)CCCN(S(=O)(=O)c2cccc(C#N)c2)C3)cc1OC ZINC000065270358 569128026 /nfs/dbraw/zinc/12/80/26/569128026.db2.gz HUDUZGIRFYASIU-UHFFFAOYSA-N 0 0 438.509 3.034 50 30 IGEARN COc1cc(-c2nc3n(n2)[C@@H](c2cccnc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000016943783 569166937 /nfs/dbraw/zinc/16/69/37/569166937.db2.gz AXOIFKDVGOKCQS-FQEVSTJZSA-N 0 0 433.468 3.388 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000017028589 569171221 /nfs/dbraw/zinc/17/12/21/569171221.db2.gz VRQVENFYQRODFU-QCYQASIVSA-N 0 0 446.569 3.446 50 30 IGEARN O=C1CN(/N=C/c2ccncc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccccc3)N12 ZINC000002098583 569179438 /nfs/dbraw/zinc/17/94/38/569179438.db2.gz LPMDKAJXZNVCJP-XPRZIIGNSA-N 0 0 435.487 3.282 50 30 IGEARN C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(OC)cc2OC)C1=O ZINC000002102071 569179651 /nfs/dbraw/zinc/17/96/51/569179651.db2.gz DTZIPHXAKGKTSN-RDPSFJRHSA-N 0 0 431.492 3.056 50 30 IGEARN N=C(NN=Cc1ccc(O)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000252611746 569197273 /nfs/dbraw/zinc/19/72/73/569197273.db2.gz IMXOSYJEXIPSHE-HNNXBMFYSA-N 0 0 447.314 3.078 50 30 IGEARN O=S(=O)(NN=Cc1cc(Br)ccc1O)c1ccc(Br)cc1 ZINC000252630525 569204090 /nfs/dbraw/zinc/20/40/90/569204090.db2.gz VBMDDUSRHWSESQ-UHFFFAOYSA-N 0 0 434.109 3.230 50 30 IGEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=NNC(N)=S)CC[C@]34C)[C@H]1CCC2=NNC(N)=S ZINC000252679425 569210690 /nfs/dbraw/zinc/21/06/90/569210690.db2.gz MEXIFKWHLHNKJI-BCEFWGJWSA-N 0 0 434.679 3.408 50 30 IGEARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(OC)c2)c1=O ZINC000002409588 569300482 /nfs/dbraw/zinc/30/04/82/569300482.db2.gz NKNTZKSISYXLLM-AFUMVMLFSA-N 0 0 442.479 3.140 50 30 IGEARN COC(=O)c1conc1C(C)(C)NC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C ZINC000328593408 569317329 /nfs/dbraw/zinc/31/73/29/569317329.db2.gz XZCQAXWFRDRZJE-UHFFFAOYSA-N 0 0 426.477 3.105 50 30 IGEARN Cc1ccc(N(CCC#N)C(=O)[C@H](C)N2CCC(NC(=O)Cc3ccc(O)cc3)CC2)cc1 ZINC000078969266 569321014 /nfs/dbraw/zinc/32/10/14/569321014.db2.gz ONCSSGYWPMUMLC-FQEVSTJZSA-N 0 0 448.567 3.159 50 30 IGEARN COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(O)c(O)c3)c2C#N)cc1 ZINC000019880126 569331521 /nfs/dbraw/zinc/33/15/21/569331521.db2.gz JIXBRUVNAHKTBT-UHFFFAOYSA-N 0 0 432.461 3.469 50 30 IGEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000020101261 569333926 /nfs/dbraw/zinc/33/39/26/569333926.db2.gz IYRZNZRLXUESER-FQEVSTJZSA-N 0 0 442.537 3.057 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccccc1F ZINC000020310116 569359958 /nfs/dbraw/zinc/35/99/58/569359958.db2.gz ORMSREJYUWICBH-OAQYLSRUSA-N 0 0 442.487 3.460 50 30 IGEARN N#Cc1ccc(F)cc1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000095413117 569365357 /nfs/dbraw/zinc/36/53/57/569365357.db2.gz OWVPRVTYCGXVSG-UHFFFAOYSA-N 0 0 427.423 3.223 50 30 IGEARN CCCN(CCC)C(=O)c1ccc(NC(=O)N(C)CCCc2[nH]nc(N)c2C#N)cc1 ZINC000095460882 569369710 /nfs/dbraw/zinc/36/97/10/569369710.db2.gz JIKZOXICRQQZSP-UHFFFAOYSA-N 0 0 425.537 3.222 50 30 IGEARN C[C@@H]1CN(C=C2C(=O)c3ccccc3C2=O)[C@@H](C)CN1C=C1C(=O)c2ccccc2C1=O ZINC000002562043 569409547 /nfs/dbraw/zinc/40/95/47/569409547.db2.gz FNJGSUDGSUKBGA-IYBDPMFKSA-N 0 0 426.472 3.307 50 30 IGEARN C=CCOc1c(Br)c(Br)c(/C=C2\NC(=O)NC2=O)cc1OCC ZINC000002772261 569420858 /nfs/dbraw/zinc/42/08/58/569420858.db2.gz GHFRXXSJCDGDBP-TWGQIWQCSA-N 0 0 446.095 3.355 50 30 IGEARN COC(=O)CC(c1coc2ccc(OC)cc2c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217601333 569449732 /nfs/dbraw/zinc/44/97/32/569449732.db2.gz AMBLMWRYLPVALX-OAHLLOKOSA-N 0 0 434.400 3.340 50 30 IGEARN COc1ccc(-c2csc(C3=C(N)N(CCCc4nc(C(C)C)no4)CC3=O)n2)cc1 ZINC000218433196 569457770 /nfs/dbraw/zinc/45/77/70/569457770.db2.gz GTEKDHDXVDCIPB-UHFFFAOYSA-N 0 0 439.541 3.470 50 30 IGEARN COc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C(C)C)cc1 ZINC000031936726 569458423 /nfs/dbraw/zinc/45/84/23/569458423.db2.gz WSFWPPCBJDSAAX-SZXQPVLSSA-N 0 0 427.464 3.160 50 30 IGEARN C[C@H](C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000229752654 569461619 /nfs/dbraw/zinc/46/16/19/569461619.db2.gz IHIKQFVUYLRJCD-XDNAFOTISA-N 0 0 425.533 3.258 50 30 IGEARN Cc1ccsc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000008835129 569477928 /nfs/dbraw/zinc/47/79/28/569477928.db2.gz INLAAVIPCOMCMG-IBGZPJMESA-N 0 0 444.528 3.496 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000008914964 569485495 /nfs/dbraw/zinc/48/54/95/569485495.db2.gz YXJDRUWLIUIHSQ-NRFANRHFSA-N 0 0 429.432 3.026 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc3c(c(Cl)c2)OCO3)CC1 ZINC000040080496 569486622 /nfs/dbraw/zinc/48/66/22/569486622.db2.gz NQIDWCBVIBTNKN-UHFFFAOYSA-N 0 0 426.816 3.151 50 30 IGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)NCC(C)(c1ccccc1)c1ccccc1 ZINC000040115024 569489189 /nfs/dbraw/zinc/48/91/89/569489189.db2.gz QIABBPCSAUXELN-UHFFFAOYSA-N 0 0 425.492 3.280 50 30 IGEARN Cc1ccc(S(=O)(=O)c2nc(C=NNc3ccccc3)oc2N2CCOCC2)cc1 ZINC000008951619 569489941 /nfs/dbraw/zinc/48/99/41/569489941.db2.gz YEEWQYCKBRSABN-PXLXIMEGSA-N 0 0 426.498 3.098 50 30 IGEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000009045617 569498085 /nfs/dbraw/zinc/49/80/85/569498085.db2.gz LLULIXBPRNVJHJ-HXUWFJFHSA-N 0 0 438.915 3.436 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000009187607 569510374 /nfs/dbraw/zinc/51/03/74/569510374.db2.gz IYRULFWFHQHKQZ-FCPHTXGTSA-N 0 0 444.962 3.385 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000009187551 569510385 /nfs/dbraw/zinc/51/03/85/569510385.db2.gz ZRGIXEWYGWIAHE-NCCQTLTRSA-N 0 0 448.997 3.222 50 30 IGEARN C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O ZINC000009222624 569512775 /nfs/dbraw/zinc/51/27/75/569512775.db2.gz POQLQQDRFRFYFJ-QHCPKHFHSA-N 0 0 436.418 3.483 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009379865 569527802 /nfs/dbraw/zinc/52/78/02/569527802.db2.gz UEKFVYMAJFLZER-AZUAARDMSA-N 0 0 438.436 3.361 50 30 IGEARN O=C(COc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000009447467 569535992 /nfs/dbraw/zinc/53/59/92/569535992.db2.gz DWWXGYLQGHMSGU-WFJJUKAGSA-N 0 0 436.942 3.020 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000009449596 569536233 /nfs/dbraw/zinc/53/62/33/569536233.db2.gz WJBPHUWCJZLMQO-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000009488680 569539965 /nfs/dbraw/zinc/53/99/65/569539965.db2.gz ZFVGKOYUKPDIAA-WCJNNELISA-N 0 0 436.505 3.199 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000009581098 569549117 /nfs/dbraw/zinc/54/91/17/569549117.db2.gz HURABYDMRMGOGI-NCCQTLTRSA-N 0 0 432.542 3.450 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000009660441 569556812 /nfs/dbraw/zinc/55/68/12/569556812.db2.gz ZCINMAGDZWRGJF-SPLOXXLWSA-N 0 0 433.468 3.115 50 30 IGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2cccc(OC)c2)n(C)c1=O ZINC000009713301 569562559 /nfs/dbraw/zinc/56/25/59/569562559.db2.gz MHBSSENGZPDFBS-UHFFFAOYSA-N 0 0 427.464 3.000 50 30 IGEARN COC(=O)/C=C1/S/C(=N\Cc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000009846281 569571004 /nfs/dbraw/zinc/57/10/04/569571004.db2.gz YZKZDXNDRAJRGH-FFXWWKDOSA-N 0 0 426.494 3.392 50 30 IGEARN C=CCNc1nc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cs1 ZINC000010136479 569578043 /nfs/dbraw/zinc/57/80/43/569578043.db2.gz XIIHIWFILSTFQD-UHFFFAOYSA-N 0 0 430.364 3.464 50 30 IGEARN C=CCOC[C@@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(Cl)cc2)CC1 ZINC000036340750 123251349 /nfs/dbraw/zinc/25/13/49/123251349.db2.gz ZZEWKRCHIIDNHG-NRFANRHFSA-N 0 0 445.007 3.277 50 30 IGEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100875461 518343248 /nfs/dbraw/zinc/34/32/48/518343248.db2.gz AFEGDVPDQVNBDD-ZZEZOPTASA-N 0 0 449.351 3.243 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009580940 518423006 /nfs/dbraw/zinc/42/30/06/518423006.db2.gz UQOCFKWBLXQZFK-ZPTLURPKSA-N 0 0 434.583 3.461 50 30 IGEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCc4c[nH]cn4)c3)c(=O)c2c1 ZINC000020760581 518617892 /nfs/dbraw/zinc/61/78/92/518617892.db2.gz LDODFKUUIXQUAP-UHFFFAOYSA-N 0 0 443.507 3.345 50 30 IGEARN C=C(C)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000056918679 518639494 /nfs/dbraw/zinc/63/94/94/518639494.db2.gz LQKVMAIZDKCDPD-UHFFFAOYSA-N 0 0 443.551 3.212 50 30 IGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 ZINC000011788884 518688374 /nfs/dbraw/zinc/68/83/74/518688374.db2.gz ZNWLZIGRSIMHCF-GAJHUEQPSA-N 0 0 432.536 3.194 50 30 IGEARN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1 ZINC000040121810 518741892 /nfs/dbraw/zinc/74/18/92/518741892.db2.gz FSQXMVMQCPWABI-UHFFFAOYSA-N 0 0 425.514 3.001 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)C[C@@H](C)O ZINC000036310088 518750809 /nfs/dbraw/zinc/75/08/09/518750809.db2.gz YIDWWZTVVZUGKK-UTKZUKDTSA-N 0 0 430.570 3.130 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)C[C@H](C)O ZINC000036310086 518751057 /nfs/dbraw/zinc/75/10/57/518751057.db2.gz YIDWWZTVVZUGKK-UWJYYQICSA-N 0 0 430.570 3.130 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000090424017 518770728 /nfs/dbraw/zinc/77/07/28/518770728.db2.gz VEIKWTTUTWYPCO-UHFFFAOYSA-N 0 0 428.510 3.478 50 30 IGEARN C=CCN([C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000032916399 518803229 /nfs/dbraw/zinc/80/32/29/518803229.db2.gz VZOJECOXFRFFJQ-JOCHJYFZSA-N 0 0 446.594 3.335 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2F)CC1 ZINC000036212114 518917384 /nfs/dbraw/zinc/91/73/84/518917384.db2.gz YMMXEQCTFOWXGH-QFIPXVFZSA-N 0 0 437.515 3.087 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000036208867 518917637 /nfs/dbraw/zinc/91/76/37/518917637.db2.gz FADMDBFKFLXRDW-QFIPXVFZSA-N 0 0 437.515 3.087 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2F)CC1 ZINC000036212115 518927597 /nfs/dbraw/zinc/92/75/97/518927597.db2.gz YMMXEQCTFOWXGH-JOCHJYFZSA-N 0 0 437.515 3.087 50 30 IGEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCc1cccnc1)CCCC3 ZINC000000703616 519158885 /nfs/dbraw/zinc/15/88/85/519158885.db2.gz DTDZHWSNEHBZIZ-UHFFFAOYSA-N 0 0 426.567 3.326 50 30 IGEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)NCc1ccco1 ZINC000065320162 519164534 /nfs/dbraw/zinc/16/45/34/519164534.db2.gz ASPYNLIRWKGAKO-UHFFFAOYSA-N 0 0 445.570 3.031 50 30 IGEARN C=CCn1c(C(=O)NCCc2ccccc2C)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561511 519165446 /nfs/dbraw/zinc/16/54/46/519165446.db2.gz TWXHSGAXKDGGKE-UHFFFAOYSA-N 0 0 425.554 3.359 50 30 IGEARN C=CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000057291769 519174343 /nfs/dbraw/zinc/17/43/43/519174343.db2.gz QUASHAKGOGWSQH-UHFFFAOYSA-N 0 0 446.536 3.483 50 30 IGEARN C=CCn1c(CN(C(=S)NC(C)C)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032380 519177642 /nfs/dbraw/zinc/17/76/42/519177642.db2.gz KQJIVCMLFKOSGZ-UHFFFAOYSA-N 0 0 432.615 3.290 50 30 IGEARN C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)cc2[n-]c1=S ZINC000012744677 519198235 /nfs/dbraw/zinc/19/82/35/519198235.db2.gz DRNFPPRQWUBDJP-NRFANRHFSA-N 0 0 434.565 3.438 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290042 519227023 /nfs/dbraw/zinc/22/70/23/519227023.db2.gz HNFYUEAXPNEWGT-UHFFFAOYSA-N 0 0 442.526 3.320 50 30 IGEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1 ZINC000012627588 519267628 /nfs/dbraw/zinc/26/76/28/519267628.db2.gz XEVDPCZCYPIYRJ-UHFFFAOYSA-N 0 0 430.555 3.170 50 30 IGEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NCc2ccccc2)c1C ZINC000064813761 519269103 /nfs/dbraw/zinc/26/91/03/519269103.db2.gz HPVXALPKUHEUGG-UHFFFAOYSA-N 0 0 427.508 3.220 50 30 IGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000022068802 519807834 /nfs/dbraw/zinc/80/78/34/519807834.db2.gz UZVPWFHMJWHVBH-HXPMCKFVSA-N 0 0 433.306 3.439 50 30 IGEARN CCCN1C(C(C)=O)=C(OC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000020893941 519841998 /nfs/dbraw/zinc/84/19/98/519841998.db2.gz DZUFBAZIHXNAJJ-UHFFFAOYSA-N 0 0 429.494 3.289 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000019634012 519973958 /nfs/dbraw/zinc/97/39/58/519973958.db2.gz XIUBFOXEKKWPSD-DLVCFXQMSA-N 0 0 441.524 3.188 50 30 IGEARN CCCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NCCO)SC1=S ZINC000096021900 520052286 /nfs/dbraw/zinc/05/22/86/520052286.db2.gz OVERZQKJDZXKMV-JQIJEIRASA-N 0 0 446.598 3.270 50 30 IGEARN CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O ZINC000097954433 520072004 /nfs/dbraw/zinc/07/20/04/520072004.db2.gz FZDXAYPVAAHPCO-UHFFFAOYSA-N 0 0 425.533 3.418 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000020029090 520210389 /nfs/dbraw/zinc/21/03/89/520210389.db2.gz CJLKVARVSZTLMS-CYFNAFFESA-N 0 0 427.497 3.261 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12c1ccccc1NC2=O ZINC000006545780 520529614 /nfs/dbraw/zinc/52/96/14/520529614.db2.gz XQDHFJMJHJBIOX-BZQUYTCOSA-N 0 0 430.460 3.041 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004855436 520774130 /nfs/dbraw/zinc/77/41/30/520774130.db2.gz YTSTWXPUNYOLBE-KSFYIVLOSA-N 0 0 427.497 3.481 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2Cl)cc1 ZINC000009464855 520877754 /nfs/dbraw/zinc/87/77/54/520877754.db2.gz YNHPHWGWKMPROY-HXUWFJFHSA-N 0 0 445.899 3.326 50 30 IGEARN CC1CCN(c2nc(SCC(=O)NC[C@H]3CCCO3)c(C#N)c3c2CCCC3)CC1 ZINC000020572950 521045570 /nfs/dbraw/zinc/04/55/70/521045570.db2.gz DHAWUSCKZRMBJS-QGZVFWFLSA-N 0 0 428.602 3.456 50 30 IGEARN CC1CCN(c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C[C@@H]2CCCO2)CC1 ZINC000012852521 521049942 /nfs/dbraw/zinc/04/99/42/521049942.db2.gz QIIUOWQDXMWLOL-IBGZPJMESA-N 0 0 440.573 3.296 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 ZINC000012412975 521089396 /nfs/dbraw/zinc/08/93/96/521089396.db2.gz SSKVTBHYWJLZNR-YTZAWJCFSA-N 0 0 449.503 3.497 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 ZINC000012412978 521090113 /nfs/dbraw/zinc/09/01/13/521090113.db2.gz OWWTYBYUQAFAIE-DFFLPILJSA-N 0 0 439.464 3.090 50 30 IGEARN CCOC(=O)[C@@]1(C)C(=NNc2ccc(Br)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000008426690 521179342 /nfs/dbraw/zinc/17/93/42/521179342.db2.gz OUMXCNAAIXNAJB-AKWGVZKHSA-N 0 0 444.285 3.155 50 30 IGEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(OC)cc1 ZINC000006155942 521277344 /nfs/dbraw/zinc/27/73/44/521277344.db2.gz SNOWPRAJENOVDH-RBBKRZOGSA-N 0 0 443.521 3.386 50 30 IGEARN CCOc1ccccc1CCC(=O)[C@@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000040156527 521469964 /nfs/dbraw/zinc/46/99/64/521469964.db2.gz WUVUNIMPNKSTMF-OAQYLSRUSA-N 0 0 445.523 3.312 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000057486061 521509239 /nfs/dbraw/zinc/50/92/39/521509239.db2.gz GZNYEJVGPRLRJY-LWVPEANGSA-N 0 0 441.509 3.462 50 30 IGEARN CN(C)c1ccc(N2/C(=N\C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000103730925 522217927 /nfs/dbraw/zinc/21/79/27/522217927.db2.gz PFVOIHMNXBYXST-QZDOXPCSSA-N 0 0 435.615 3.324 50 30 IGEARN COC(=O)C(C(=O)CSc1nnc(Cc2csc(C)n2)o1)=C1Nc2ccccc2N1 ZINC000013095832 522746716 /nfs/dbraw/zinc/74/67/16/522746716.db2.gz FXEZJTRNUBGYJT-UHFFFAOYSA-N 0 0 443.510 3.009 50 30 IGEARN COc1cc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000016943651 522967686 /nfs/dbraw/zinc/96/76/86/522967686.db2.gz XFWCNRHYOUXYFT-OAHLLOKOSA-N 0 0 429.498 3.082 50 30 IGEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccccc2OC)CC1 ZINC000015786585 522994232 /nfs/dbraw/zinc/99/42/32/522994232.db2.gz SFTGBOFOQDOODJ-UHFFFAOYSA-N 0 0 426.517 3.020 50 30 IGEARN CCc1ccc(/C=C2\Oc3c(ccc4c3CN([C@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1 ZINC000012442602 523873700 /nfs/dbraw/zinc/87/37/00/523873700.db2.gz MPUMBAFVNGFULI-QREGZJMFSA-N 0 0 425.506 3.204 50 30 IGEARN COC(=O)[C@H]1C(=O)C=C(Nc2ccc(OC)cc2[N+](=O)[O-])C[C@H]1c1ccc(OC)cc1 ZINC000008846822 523944206 /nfs/dbraw/zinc/94/42/06/523944206.db2.gz CGPVEQLKXPLWBV-LAUBAEHRSA-N 0 0 426.425 3.454 50 30 IGEARN COc1ccc(CCc2nnc(NC(=O)[C@@H](C)N3Cc4ccccc4C3=O)[nH]2)cc1OC ZINC000095473276 523984773 /nfs/dbraw/zinc/98/47/73/523984773.db2.gz VLRXCZQXIIEXKU-CQSZACIVSA-N 0 0 435.484 3.240 50 30 IGEARN COc1ccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000013557269 524017952 /nfs/dbraw/zinc/01/79/52/524017952.db2.gz QOEXACSQKLJJPO-ZSBAHVMLSA-N 0 0 436.599 3.263 50 30 IGEARN COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000013557627 524444515 /nfs/dbraw/zinc/44/45/15/524444515.db2.gz YXURCQSWPOBDNR-AEPNEWLMSA-N 0 0 436.599 3.263 50 30 IGEARN Cc1cc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000015406301 524603556 /nfs/dbraw/zinc/60/35/56/524603556.db2.gz IDBSDPMBMRNFTC-ZREAOVPFSA-N 0 0 430.599 3.403 50 30 IGEARN CS(=O)(=O)N(Cc1ccccc1)C[C@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000013479825 525155730 /nfs/dbraw/zinc/15/57/30/525155730.db2.gz MTHIUEDEPMWVES-IBGZPJMESA-N 0 0 436.533 3.259 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000011914612 525220647 /nfs/dbraw/zinc/22/06/47/525220647.db2.gz MZEXGXQXOKDFSS-OAQYLSRUSA-N 0 0 425.481 3.301 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccc(F)c3)C2)cc1OC ZINC000018200701 525399746 /nfs/dbraw/zinc/39/97/46/525399746.db2.gz DYCIVBNLVWBJBW-SZNDQCEHSA-N 0 0 435.459 3.432 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(F)cc3)C2)cc1OC ZINC000018199088 525400119 /nfs/dbraw/zinc/40/01/19/525400119.db2.gz UTTPWGNREPAOKY-SZNDQCEHSA-N 0 0 435.459 3.432 50 30 IGEARN Cc1ccc(S(=O)(=O)/N=C(/NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000013563333 525480900 /nfs/dbraw/zinc/48/09/00/525480900.db2.gz PRBSYFLYXQKSAY-UHFFFAOYSA-N 0 0 428.535 3.417 50 30 IGEARN Cc1c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)[nH]c2c1C(=O)CC(C)(C)C2 ZINC000035351389 525660148 /nfs/dbraw/zinc/66/01/48/525660148.db2.gz YIRBUOMDBVOANN-UHFFFAOYSA-N 0 0 442.541 3.201 50 30 IGEARN C[C@@H](O)Cc1nnc(SCC(=O)Nc2c(C#N)c3c(c4c2CCCC4)CCCC3)n1C ZINC000012401840 525844204 /nfs/dbraw/zinc/84/42/04/525844204.db2.gz CJFUEUWXFFFMRH-CQSZACIVSA-N 0 0 439.585 3.098 50 30 IGEARN C[C@@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)N(CCC#N)c1ccccc1 ZINC000036204379 525886019 /nfs/dbraw/zinc/88/60/19/525886019.db2.gz SCSXYCOSNZRDPN-QGZVFWFLSA-N 0 0 436.464 3.299 50 30 IGEARN C[C@H](OC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#N)c1 ZINC000021414771 525894736 /nfs/dbraw/zinc/89/47/36/525894736.db2.gz IZGIQXOZBDEBNN-HNNXBMFYSA-N 0 0 446.463 3.304 50 30 IGEARN C[C@@H](OC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#N)c1 ZINC000021414763 525896737 /nfs/dbraw/zinc/89/67/37/525896737.db2.gz IZGIQXOZBDEBNN-OAHLLOKOSA-N 0 0 446.463 3.304 50 30 IGEARN Fc1cnc(Cl)nc1Oc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1 ZINC000032170336 526421243 /nfs/dbraw/zinc/42/12/43/526421243.db2.gz JNJKWCNGXFMBQO-MWYAZZEHSA-N 0 0 447.833 3.273 50 30 IGEARN N#CCCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000032072155 526460082 /nfs/dbraw/zinc/46/00/82/526460082.db2.gz DXMSSGUHLDQLJT-QFIPXVFZSA-N 0 0 431.496 3.077 50 30 IGEARN N#CCc1ccc(OCC(=O)Nc2cc(Br)ccc2N2CCOCC2)cc1 ZINC000048302578 526486195 /nfs/dbraw/zinc/48/61/95/526486195.db2.gz IKLKVTTXQLEOLG-UHFFFAOYSA-N 0 0 430.302 3.369 50 30 IGEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)Nc3nccs3)CC1)CCC2 ZINC000020591251 526530336 /nfs/dbraw/zinc/53/03/36/526530336.db2.gz CKEIUCSFVMYTFW-UHFFFAOYSA-N 0 0 444.564 3.326 50 30 IGEARN N#Cc1ccc(CN2CCN(C(=O)NCCc3ccc(Br)s3)CC2)cc1 ZINC000022882010 526614206 /nfs/dbraw/zinc/61/42/06/526614206.db2.gz ZWDUXEKWSUEDAA-UHFFFAOYSA-N 0 0 433.375 3.452 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCN([C@H](C(=O)N2CCCC2)c2ccccc2)CC1 ZINC000012898392 526786367 /nfs/dbraw/zinc/78/63/67/526786367.db2.gz AWWZKGDSBAHRAG-NRFANRHFSA-N 0 0 431.496 3.292 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000000987317 527024415 /nfs/dbraw/zinc/02/44/15/527024415.db2.gz KFRPDDQZFMBOHB-HNNXBMFYSA-N 0 0 439.393 3.268 50 30 IGEARN O=C1c2ccc([O-])c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1cccnc1 ZINC000020761186 527123415 /nfs/dbraw/zinc/12/34/15/527123415.db2.gz OPHZVWIREZHWFL-QQEGSGONSA-N 0 0 441.487 3.184 50 30 IGEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(Cl)c1)CN([C@@H]1CCS(=O)(=O)C1)CO3 ZINC000012442592 527124466 /nfs/dbraw/zinc/12/44/66/527124466.db2.gz VZVWMKWZYWCYCF-HBFFOVPNSA-N 0 0 431.897 3.295 50 30 IGEARN O=S(=O)(/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 ZINC000012523901 527159191 /nfs/dbraw/zinc/15/91/91/527159191.db2.gz PESAYRRXEADYSA-UHFFFAOYSA-N 0 0 434.926 3.454 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000013571820 527221313 /nfs/dbraw/zinc/22/13/13/527221313.db2.gz ZRGIXEWYGWIAHE-NPWLIUPYSA-N 0 0 448.997 3.222 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000013556140 527221455 /nfs/dbraw/zinc/22/14/55/527221455.db2.gz YIVKTDFKESXFNS-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000009487728 527221738 /nfs/dbraw/zinc/22/17/38/527221738.db2.gz OWBYZUAUCLBKAD-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN CN(C(=O)CN1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1)c1ccccc1 ZINC000009435546 535988957 /nfs/dbraw/zinc/98/89/57/535988957.db2.gz DJQDDUQOMQCHSF-UHFFFAOYSA-N 0 0 441.535 3.487 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000716755 555548788 /nfs/dbraw/zinc/54/87/88/555548788.db2.gz JEQZSBPOKPULDU-QGZVFWFLSA-N 0 0 431.485 3.203 50 30 IGEARN CN1C(=O)[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000001126128 555640761 /nfs/dbraw/zinc/64/07/61/555640761.db2.gz YLSFTROZZYFGHZ-BFJGLSHQSA-N 0 0 430.254 3.014 50 30 IGEARN Cc1c(C(=O)N2CCC(C)CC2)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 ZINC000071889501 555725330 /nfs/dbraw/zinc/72/53/30/555725330.db2.gz FYJRCWRJDUQIHS-UHFFFAOYSA-N 0 0 441.539 3.277 50 30 IGEARN Cc1c(C(=O)N[C@@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 ZINC000071889517 555725410 /nfs/dbraw/zinc/72/54/10/555725410.db2.gz RLISXELSWZSEQH-INIZCTEOSA-N 0 0 429.528 3.179 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000002055487 555730597 /nfs/dbraw/zinc/73/05/97/555730597.db2.gz WVCJBICRRZMEEM-HXUWFJFHSA-N 0 0 429.513 3.497 50 30 IGEARN C#CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1OC ZINC000002179323 555753034 /nfs/dbraw/zinc/75/30/34/555753034.db2.gz XZXRZBSOFNGWQE-QGZVFWFLSA-N 0 0 431.872 3.215 50 30 IGEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002265163 555763748 /nfs/dbraw/zinc/76/37/48/555763748.db2.gz GGIGGJVCUVXNTJ-AFUMVMLFSA-N 0 0 428.477 3.277 50 30 IGEARN CCCCCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000003766874 555946069 /nfs/dbraw/zinc/94/60/69/555946069.db2.gz AWZCGDAXCQMINQ-UHFFFAOYSA-N 0 0 442.516 3.373 50 30 IGEARN COc1cc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cc(Br)c1O ZINC000002798195 556141935 /nfs/dbraw/zinc/14/19/35/556141935.db2.gz WOSGTCCGSXATPP-DNTJNYDQSA-N 0 0 433.262 3.170 50 30 IGEARN Cn1c(=O)cc(Oc2ccccc2/N=C\c2cc(Br)ccc2O)n(C)c1=O ZINC000008453854 556184803 /nfs/dbraw/zinc/18/48/03/556184803.db2.gz AHRXWCFTNSLKNI-NHDPSOOVSA-N 0 0 430.258 3.095 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000008996478 556239996 /nfs/dbraw/zinc/23/99/96/556239996.db2.gz CLTILPKRVXMWEQ-FQEVSTJZSA-N 0 0 437.452 3.162 50 30 IGEARN CCOc1cc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc(Cl)c1O ZINC000009144639 556249180 /nfs/dbraw/zinc/24/91/80/556249180.db2.gz KMFDNOGBADFVIY-WSDLNYQXSA-N 0 0 432.889 3.143 50 30 IGEARN Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2N)n1 ZINC000009242798 556266652 /nfs/dbraw/zinc/26/66/52/556266652.db2.gz NBCXZCKQRAKXTC-UHFFFAOYSA-N 0 0 427.512 3.407 50 30 IGEARN COC(=O)COc1cc(Br)c(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000009311665 556279986 /nfs/dbraw/zinc/27/99/86/556279986.db2.gz BBOKXKWKKONMJO-DJKKODMXSA-N 0 0 438.234 3.364 50 30 IGEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000013801664 556310606 /nfs/dbraw/zinc/31/06/06/556310606.db2.gz HBAFDUZZJBFMKM-FUHIMQAGSA-N 0 0 445.523 3.176 50 30 IGEARN C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 ZINC000032868718 556449231 /nfs/dbraw/zinc/44/92/31/556449231.db2.gz ZSBGSEBIGZUHJO-JOCHJYFZSA-N 0 0 448.500 3.135 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)C[C@H](C)C2)cs1 ZINC000032885687 556510060 /nfs/dbraw/zinc/51/00/60/556510060.db2.gz SKABEVFUWAKKQZ-OKILXGFUSA-N 0 0 427.574 3.369 50 30 IGEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 ZINC000033834223 556568427 /nfs/dbraw/zinc/56/84/27/556568427.db2.gz LWPJFHKWOYSMKW-YNXJIDDESA-N 0 0 427.497 3.347 50 30 IGEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000032975525 556600114 /nfs/dbraw/zinc/60/01/14/556600114.db2.gz IXYISXSKKSZEJK-HDICACEKSA-N 0 0 444.553 3.326 50 30 IGEARN CCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000033629285 556615500 /nfs/dbraw/zinc/61/55/00/556615500.db2.gz CANRHKOBTYKTKM-IXWARAEBSA-N 0 0 444.281 3.405 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000016699800 556629509 /nfs/dbraw/zinc/62/95/09/556629509.db2.gz BAXAFNXASWPEQY-FQEVSTJZSA-N 0 0 429.444 3.458 50 30 IGEARN COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000017101276 556665902 /nfs/dbraw/zinc/66/59/02/556665902.db2.gz CDWMOKVIGZULOL-FPAXGFGJSA-N 0 0 437.451 3.223 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@@H](C(=O)C(C)(C)C)[C@H]2C1=O ZINC000248259863 556677778 /nfs/dbraw/zinc/67/77/78/556677778.db2.gz MDZHGXRGYUZIAU-XLAORIBOSA-N 0 0 443.341 3.436 50 30 IGEARN C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2ccc(Br)cc2)cc1OC ZINC000225445668 556682384 /nfs/dbraw/zinc/68/23/84/556682384.db2.gz IAMBLWLCQDJQMD-IBGZPJMESA-N 0 0 445.313 3.336 50 30 IGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F ZINC000013723837 556718950 /nfs/dbraw/zinc/71/89/50/556718950.db2.gz CAXCSUBOFHBCCL-HXUWFJFHSA-N 0 0 437.475 3.041 50 30 IGEARN COc1cc(CC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc(OC)c1OC ZINC000003327825 556810685 /nfs/dbraw/zinc/81/06/85/556810685.db2.gz FBBNTQCDNRCPPY-UHFFFAOYSA-N 0 0 444.509 3.249 50 30 IGEARN N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000024344373 556827329 /nfs/dbraw/zinc/82/73/29/556827329.db2.gz VOHRTSUDWWIYMO-UHFFFAOYSA-N 0 0 447.476 3.247 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000019635773 556835113 /nfs/dbraw/zinc/83/51/13/556835113.db2.gz SPZWUCJBIAZJLF-OEPMTFCVSA-N 0 0 442.468 3.079 50 30 IGEARN CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)cc1OC ZINC000019637707 556836101 /nfs/dbraw/zinc/83/61/01/556836101.db2.gz NOKNYKNGPGSGOV-YBFXNURJSA-N 0 0 443.319 3.177 50 30 IGEARN COc1ccc(Cn2c(=O)c3sccc3nc2SCC(=O)Nc2nc[nH]n2)cc1 ZINC000033175262 556886932 /nfs/dbraw/zinc/88/69/32/556886932.db2.gz CUFFSNHYRXDWTI-UHFFFAOYSA-N 0 0 428.499 3.013 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(CN2CCOCC2)cs1 ZINC000019874012 556935815 /nfs/dbraw/zinc/93/58/15/556935815.db2.gz RMHPSRRVUFUXKI-OAQYLSRUSA-N 0 0 430.570 3.357 50 30 IGEARN CC(=O)Nc1cccc(NC(=O)CCSc2nnc(NN=C(C)c3ccccn3)[nH]2)c1 ZINC000020159943 556993733 /nfs/dbraw/zinc/99/37/33/556993733.db2.gz XYPBBUNUIJNTHT-DHRITJCHSA-N 0 0 438.517 3.115 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)NCCc3ccccc3)C(=O)N2C)cc1 ZINC000020168738 556994325 /nfs/dbraw/zinc/99/43/25/556994325.db2.gz YLDLXXKBLJVPEF-VWOFGYOZSA-N 0 0 439.537 3.174 50 30 IGEARN COc1ccc(/C(C)=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1CN1CCOCC1 ZINC000020414133 557014527 /nfs/dbraw/zinc/01/45/27/557014527.db2.gz UIYWIVBDWQTKKT-KGENOOAVSA-N 0 0 430.417 3.147 50 30 IGEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NC[C@H]1CCCO1 ZINC000046132190 557036833 /nfs/dbraw/zinc/03/68/33/557036833.db2.gz MIJYALWJGPVMIC-QGZVFWFLSA-N 0 0 427.501 3.398 50 30 IGEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046126701 557038454 /nfs/dbraw/zinc/03/84/54/557038454.db2.gz WPERWLVWRDSXNO-UHFFFAOYSA-N 0 0 448.479 3.268 50 30 IGEARN C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000048345259 557071980 /nfs/dbraw/zinc/07/19/80/557071980.db2.gz QFLLRGGKZCDFGU-CYBMUJFWSA-N 0 0 426.416 3.249 50 30 IGEARN CC1CCN(c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C[C@@H]2CCCO2)CC1 ZINC000024746577 557132830 /nfs/dbraw/zinc/13/28/30/557132830.db2.gz LRCKNNDSYDLSAM-IBGZPJMESA-N 0 0 440.573 3.296 50 30 IGEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 ZINC000024778251 557136417 /nfs/dbraw/zinc/13/64/17/557136417.db2.gz VKKWJJJUBZMJFK-UHFFFAOYSA-N 0 0 440.551 3.378 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009235987 557140284 /nfs/dbraw/zinc/14/02/84/557140284.db2.gz FYHOBGIQZUXQCQ-UYAOXDASSA-N 0 0 438.436 3.361 50 30 IGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OCCCC)cc1 ZINC000100874635 557197030 /nfs/dbraw/zinc/19/70/30/557197030.db2.gz AEYKRCJGEUNBLI-LNVKXUELSA-N 0 0 445.566 3.456 50 30 IGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(N(CC)CC)cc1 ZINC000100874865 557197069 /nfs/dbraw/zinc/19/70/69/557197069.db2.gz ZQXOYZRZJWYQKI-LNVKXUELSA-N 0 0 444.582 3.124 50 30 IGEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(Cl)ccc1Cl ZINC000100875628 557197290 /nfs/dbraw/zinc/19/72/90/557197290.db2.gz RDWISDVAPKBZAP-FXBPSFAMSA-N 0 0 440.333 3.031 50 30 IGEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 ZINC000100875722 557197347 /nfs/dbraw/zinc/19/73/47/557197347.db2.gz SVFYZGQZVOPUIG-ATJXCDBQSA-N 0 0 427.551 3.022 50 30 IGEARN C[C@@H]1CN(C=C2C(=O)c3ccccc3C2=O)[C@H](C)CN1C=C1C(=O)c2ccccc2C1=O ZINC000100944172 557203440 /nfs/dbraw/zinc/20/34/40/557203440.db2.gz FNJGSUDGSUKBGA-HZPDHXFCSA-N 0 0 426.472 3.307 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000100445247 557261445 /nfs/dbraw/zinc/26/14/45/557261445.db2.gz NDGPYSJOVJDMPQ-ANRKENSESA-N 0 0 439.541 3.075 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300514 557271172 /nfs/dbraw/zinc/27/11/72/557271172.db2.gz AUAWAQRRTXSCDD-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN C=C(C)CN1CCN(c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000101385134 557281918 /nfs/dbraw/zinc/28/19/18/557281918.db2.gz NYOXDSCOBHSMEA-BHIYHBOVSA-N 0 0 426.517 3.219 50 30 IGEARN CCCCCCCn1c(NN=C(C)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000101126852 557283487 /nfs/dbraw/zinc/28/34/87/557283487.db2.gz KNRMNUFXAUIGPE-OYKKKHCWSA-N 0 0 441.492 3.138 50 30 IGEARN CCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000023336238 557348855 /nfs/dbraw/zinc/34/88/55/557348855.db2.gz HADBLAQNWKBDPY-UHFFFAOYSA-N 0 0 429.480 3.031 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102557133 557359002 /nfs/dbraw/zinc/35/90/02/557359002.db2.gz NWOGLEZMEFCIPN-MRJHHRETSA-N 0 0 439.464 3.034 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000102625709 557359983 /nfs/dbraw/zinc/35/99/83/557359983.db2.gz ZRGIXEWYGWIAHE-SJYAKKJOSA-N 0 0 448.997 3.222 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000102698534 557364928 /nfs/dbraw/zinc/36/49/28/557364928.db2.gz VRQVENFYQRODFU-HDLZPDMHSA-N 0 0 446.569 3.446 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000102682343 557368536 /nfs/dbraw/zinc/36/85/36/557368536.db2.gz JMYHRIMEWGDJQL-SJTPKYKMSA-N 0 0 440.999 3.241 50 30 IGEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000100213094 557369152 /nfs/dbraw/zinc/36/91/52/557369152.db2.gz FBKGVTOGKHEETE-CCWVLBSLSA-N 0 0 441.509 3.462 50 30 IGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1 ZINC000102740788 557375941 /nfs/dbraw/zinc/37/59/41/557375941.db2.gz FXSXRTOVPDGEKV-WOOAAIBNSA-N 0 0 439.903 3.388 50 30 IGEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000102748941 557378843 /nfs/dbraw/zinc/37/88/43/557378843.db2.gz GCHTVUPCIJJYBR-MRJHHRETSA-N 0 0 432.480 3.062 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)ccc2O1 ZINC000102771507 557381840 /nfs/dbraw/zinc/38/18/40/557381840.db2.gz NHKCOMLHHONYQB-RHVFDXGSSA-N 0 0 433.464 3.312 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102804779 557386694 /nfs/dbraw/zinc/38/66/94/557386694.db2.gz DWKUBVPVVQZGMG-HOGKFDNTSA-N 0 0 445.475 3.166 50 30 IGEARN COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000102797305 557388782 /nfs/dbraw/zinc/38/87/82/557388782.db2.gz NLLBTTSPUGNZOD-IBOXJLQUSA-N 0 0 427.438 3.083 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000102891266 557405699 /nfs/dbraw/zinc/40/56/99/557405699.db2.gz MPVIPBYOSXDSBQ-MRJHHRETSA-N 0 0 433.416 3.378 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(CC)cc2)cc1 ZINC000102896055 557406346 /nfs/dbraw/zinc/40/63/46/557406346.db2.gz AOIAZCLOKPMARI-MOBKVPTQSA-N 0 0 439.508 3.078 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 ZINC000102884756 557409044 /nfs/dbraw/zinc/40/90/44/557409044.db2.gz DZHLIGAWRMRJFY-MRJHHRETSA-N 0 0 440.496 3.123 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000102926118 557410100 /nfs/dbraw/zinc/41/01/00/557410100.db2.gz CWPWXPROMAJVLY-CMBUBREUSA-N 0 0 429.494 3.366 50 30 IGEARN COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ncc(Br)cc2C#N)CC1=O ZINC000408516130 557411974 /nfs/dbraw/zinc/41/19/74/557411974.db2.gz RFRHKQHGGWLALL-ZDUSSCGKSA-N 0 0 429.274 3.024 50 30 IGEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102930219 557414024 /nfs/dbraw/zinc/41/40/24/557414024.db2.gz MUOJQZGBVPAIDG-HOGKFDNTSA-N 0 0 447.491 3.412 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000104241631 557453847 /nfs/dbraw/zinc/45/38/47/557453847.db2.gz QEIZYEAPGRDTKM-SELCWUDQSA-N 0 0 432.929 3.155 50 30 IGEARN COC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000101179270 557455805 /nfs/dbraw/zinc/45/58/05/557455805.db2.gz BXCFSONFTJORHP-CXUHLZMHSA-N 0 0 428.422 3.463 50 30 IGEARN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1C ZINC000016098443 557469115 /nfs/dbraw/zinc/46/91/15/557469115.db2.gz SEXDPMWDQQFGQO-UHFFFAOYSA-N 0 0 435.571 3.355 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(F)ccc1Br ZINC000014839578 557475548 /nfs/dbraw/zinc/47/55/48/557475548.db2.gz GBRURBCRAGVSRL-UHFFFAOYSA-N 0 0 440.294 3.311 50 30 IGEARN C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCc3ccccc3C2)c1=O ZINC000014882238 557532635 /nfs/dbraw/zinc/53/26/35/557532635.db2.gz CRGVXQOHXKQDAC-UHFFFAOYSA-N 0 0 427.504 3.011 50 30 IGEARN NS(=O)(=O)c1ccc(C/N=C\c2cc(Br)c([O-])c(Br)c2)cc1 ZINC000108735782 557543642 /nfs/dbraw/zinc/54/36/42/557543642.db2.gz PEJJZQVLHPPZND-LSCVHKIXSA-N 0 0 448.136 3.184 50 30 IGEARN COc1cc(NC(=NCc2ccncc2)NC(=O)c2cccc(F)c2)cc(OC)c1OC ZINC000045940470 557548837 /nfs/dbraw/zinc/54/88/37/557548837.db2.gz IABCQFATLULJAP-UHFFFAOYSA-N 0 0 438.459 3.454 50 30 IGEARN COc1cccc(OCCNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1 ZINC000025016849 557832535 /nfs/dbraw/zinc/83/25/35/557832535.db2.gz AFXXMLBIOWQMCS-UHFFFAOYSA-N 0 0 436.468 3.226 50 30 IGEARN CCN(C[C@@H](C)C#N)C(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1OC ZINC000241776909 557846871 /nfs/dbraw/zinc/84/68/71/557846871.db2.gz RTMPXWHONZJNMH-ICSRJNTNSA-N 0 0 444.576 3.297 50 30 IGEARN C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccco1 ZINC000001076564 562920313 /nfs/dbraw/zinc/92/03/13/562920313.db2.gz RYLWFLDAVPZUQT-UHFFFAOYSA-N 0 0 427.505 3.304 50 30 IGEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)NC[C@H]1CCCO1 ZINC000001134273 562920639 /nfs/dbraw/zinc/92/06/39/562920639.db2.gz OHUNXJQPAFTTBW-CYBMUJFWSA-N 0 0 431.539 3.291 50 30 IGEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002438064 562927713 /nfs/dbraw/zinc/92/77/13/562927713.db2.gz KQGBIKZOMNKLOD-NRFANRHFSA-N 0 0 447.413 3.391 50 30 IGEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1NC(=O)c1ccc(O)cc1 ZINC000009139502 562967812 /nfs/dbraw/zinc/96/78/12/562967812.db2.gz HPXJZXOWWDTSLQ-UHFFFAOYSA-N 0 0 426.885 3.026 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000019153197 563022462 /nfs/dbraw/zinc/02/24/62/563022462.db2.gz BXZPWPOCKFPHRO-UTKZUKDTSA-N 0 0 439.464 3.167 50 30 IGEARN C#CCOC[C@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104985353 568623380 /nfs/dbraw/zinc/62/33/80/568623380.db2.gz FZDBPQHYLMJSSP-NHCUHLMSSA-N 0 0 430.907 3.485 50 30 IGEARN CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n12 ZINC000001016880 568651983 /nfs/dbraw/zinc/65/19/83/568651983.db2.gz PSRHGUZNGSWPJV-UHFFFAOYSA-N 0 0 449.854 3.258 50 30 IGEARN CCCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000256543690 568664491 /nfs/dbraw/zinc/66/44/91/568664491.db2.gz BOFKYYWJAOZDPB-IQJRQKNWSA-N 0 0 444.568 3.299 50 30 IGEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 ZINC000001873201 568741950 /nfs/dbraw/zinc/74/19/50/568741950.db2.gz QAUPJBSWLPFUDZ-LFWZTCNZSA-N 0 0 431.456 3.485 50 30 IGEARN COc1cc2nc(C)n(/N=C/c3cc(Br)cc(C)c3O)c(=O)c2cc1OC ZINC000001275574 568775591 /nfs/dbraw/zinc/77/55/91/568775591.db2.gz BRMKZTODAYSATR-ZVBGSRNCSA-N 0 0 432.274 3.381 50 30 IGEARN C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCC=C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000004100818 568790819 /nfs/dbraw/zinc/79/08/19/568790819.db2.gz WZERQFNBSBWGLE-XUHLDYCGSA-N 0 0 440.536 3.035 50 30 IGEARN Cc1cc(=O)c(C(=O)N[C@@](C)(C#N)CCOC(C)C)nn1-c1ccccc1C(F)(F)F ZINC000084072114 568791402 /nfs/dbraw/zinc/79/14/02/568791402.db2.gz HWHAFCYXGNAOGI-HXUWFJFHSA-N 0 0 436.434 3.387 50 30 IGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016731565 568792477 /nfs/dbraw/zinc/79/24/77/568792477.db2.gz MYYOQRXQUWHJNS-HXUWFJFHSA-N 0 0 438.436 3.384 50 30 IGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000015609228 568799573 /nfs/dbraw/zinc/79/95/73/568799573.db2.gz QOUHPNGZXPRNLF-UHFFFAOYSA-N 0 0 441.553 3.419 50 30 IGEARN C=CCOC(=O)C1C(C)=Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccc(CC)cc1 ZINC000006843949 568807360 /nfs/dbraw/zinc/80/73/60/568807360.db2.gz MXAZKUBKVDJMIW-SFHVURJKSA-N 0 0 428.514 3.124 50 30 IGEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3CC)cc2)C1 ZINC000009233575 568818410 /nfs/dbraw/zinc/81/84/10/568818410.db2.gz DLBWEWRWBMOLRG-IBGZPJMESA-N 0 0 435.524 3.230 50 30 IGEARN C#CCN(Cc1ccco1)C(=O)c1cc(OC)ccc1OC1CCN(C(=O)C2CC2)CC1 ZINC000011998701 568821048 /nfs/dbraw/zinc/82/10/48/568821048.db2.gz OCQFXLRKNQQODQ-UHFFFAOYSA-N 0 0 436.508 3.344 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@H]2C1=O ZINC000013732186 568824072 /nfs/dbraw/zinc/82/40/72/568824072.db2.gz ZLOWCUJLNZQMBH-SSGKUCQKSA-N 0 0 428.488 3.339 50 30 IGEARN C=CCNC(=O)[C@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccccc1 ZINC000016869460 568830459 /nfs/dbraw/zinc/83/04/59/568830459.db2.gz IDUONAQZGCJAQC-HNNXBMFYSA-N 0 0 437.521 3.014 50 30 IGEARN C=CCn1c(=O)c2c(nc1SCC(=O)NC[C@@H]1CCCO1)sc1c2CCCCC1 ZINC000000630246 568832020 /nfs/dbraw/zinc/83/20/20/568832020.db2.gz KCVHSEHWURMFLC-AWEZNQCLSA-N 0 0 433.599 3.300 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc(C)c(C)c2c1=O ZINC000002264023 568834858 /nfs/dbraw/zinc/83/48/58/568834858.db2.gz WXTOFUUYOCOGCP-UHFFFAOYSA-N 0 0 428.539 3.091 50 30 IGEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000015786609 568836246 /nfs/dbraw/zinc/83/62/46/568836246.db2.gz JZZKXDWUCLDMTP-UHFFFAOYSA-N 0 0 440.544 3.410 50 30 IGEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020358157 568855863 /nfs/dbraw/zinc/85/58/63/568855863.db2.gz BDKJXNBJPYOBOV-QHCPKHFHSA-N 0 0 446.503 3.235 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc32)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000024926104 568861140 /nfs/dbraw/zinc/86/11/40/568861140.db2.gz NDVPVJYOSOSHNG-KBPBESRZSA-N 0 0 430.555 3.211 50 30 IGEARN CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)C1 ZINC000026468204 568877815 /nfs/dbraw/zinc/87/78/15/568877815.db2.gz FPZBOXNKMUJSGV-LJQANCHMSA-N 0 0 440.519 3.378 50 30 IGEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N(CC)CC)c(O)c2c1 ZINC000006296465 568882267 /nfs/dbraw/zinc/88/22/67/568882267.db2.gz KPLXXSPPLWRXOU-UHFFFAOYSA-N 0 0 439.537 3.391 50 30 IGEARN CC(=O)C(=C(C)N)C(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 ZINC000102864272 568889627 /nfs/dbraw/zinc/88/96/27/568889627.db2.gz NFTNQWMXZGTGNK-HBEGMLAUSA-N 0 0 442.899 3.135 50 30 IGEARN CCn1c2ccccc2nc1-c1c(N)n(NC(=O)c2ccccc2)c2nc(C#N)c(C#N)nc21 ZINC000001806231 568908662 /nfs/dbraw/zinc/90/86/62/568908662.db2.gz FXLOYLPQJXRZDE-UHFFFAOYSA-N 0 0 447.462 3.177 50 30 IGEARN COc1ccc(C2N=NC(=S)N2N=Cc2cc(OC)c(OC(C)=O)c(OC)c2)cc1 ZINC000239231208 568910870 /nfs/dbraw/zinc/91/08/70/568910870.db2.gz VDFHIHGZGBPMOH-UHFFFAOYSA-N 0 0 428.470 3.067 50 30 IGEARN Cc1nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3cccc(Cl)c3)nn2c(=O)c1C ZINC000064814031 568963746 /nfs/dbraw/zinc/96/37/46/568963746.db2.gz BUFBOFOQKYHODF-UHFFFAOYSA-N 0 0 432.871 3.407 50 30 IGEARN Cc1nc2[nH]c(N(Cc3cccc(C#N)c3)C(=O)c3cccc(Cl)c3)nn2c(=O)c1C ZINC000064814056 568964036 /nfs/dbraw/zinc/96/40/36/568964036.db2.gz PAASBHNYMMQIED-UHFFFAOYSA-N 0 0 432.871 3.407 50 30 IGEARN CN(C)c1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4C3(C)C)C2=O)cc1 ZINC000002105261 569181029 /nfs/dbraw/zinc/18/10/29/569181029.db2.gz XAKGKDLWNAJGBW-WMPMWDHYSA-N 0 0 429.524 3.099 50 30 IGEARN C=C(C)COc1cc(CN(CC(F)F)C2CCN(S(C)(=O)=O)CC2)ccc1OC ZINC000252494240 569187818 /nfs/dbraw/zinc/18/78/18/569187818.db2.gz NPCRMTCMEDOYDY-UHFFFAOYSA-N 0 0 432.533 3.141 50 30 IGEARN CC(CCc1ccc2c(c1)OCO2)=NNC(=N)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000252601922 569193971 /nfs/dbraw/zinc/19/39/71/569193971.db2.gz FEBWTLJZAZQSSD-LJQANCHMSA-N 0 0 438.509 3.313 50 30 IGEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(C(=O)OC)cc3)S2)c1 ZINC000252634804 569207767 /nfs/dbraw/zinc/20/77/67/569207767.db2.gz WQZLOAKXWDFVOE-GOSISDBHSA-N 0 0 441.509 3.462 50 30 IGEARN COC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000252636915 569208022 /nfs/dbraw/zinc/20/80/22/569208022.db2.gz XNMIZHIKJCMCRA-KRWDZBQOSA-N 0 0 427.482 3.072 50 30 IGEARN CC(=O)Oc1ccccc1C(=O)Oc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1 ZINC000252640253 569208714 /nfs/dbraw/zinc/20/87/14/569208714.db2.gz YSBXIVZWIKBRJV-UHFFFAOYSA-N 0 0 428.400 3.461 50 30 IGEARN C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S ZINC000002251219 569213950 /nfs/dbraw/zinc/21/39/50/569213950.db2.gz MNDAOMDACPYEAR-BOPFTXTBSA-N 0 0 428.583 3.189 50 30 IGEARN CC(C)Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253531481 569283956 /nfs/dbraw/zinc/28/39/56/569283956.db2.gz XBAMXMSYFWKBCH-RRDWKKIPSA-N 0 0 445.321 3.325 50 30 IGEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=NNC(N)=S)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000253533881 569284062 /nfs/dbraw/zinc/28/40/62/569284062.db2.gz TYBQFRBNYXEIEX-STUQCUFBSA-N 0 0 445.629 3.433 50 30 IGEARN N#Cc1ccsc1NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000008745940 569290356 /nfs/dbraw/zinc/29/03/56/569290356.db2.gz KBHOGZPWIQULHJ-UHFFFAOYSA-N 0 0 444.516 3.334 50 30 IGEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(OC)c1 ZINC000009222399 569294588 /nfs/dbraw/zinc/29/45/88/569294588.db2.gz ISSSBTJRQVAIRK-XAYXJRQQSA-N 0 0 441.491 3.379 50 30 IGEARN CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C#N)cc1 ZINC000009699394 569297867 /nfs/dbraw/zinc/29/78/67/569297867.db2.gz MWKRCSZZLCKKMN-UHFFFAOYSA-N 0 0 434.525 3.139 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)sc2C1 ZINC000013072963 569308754 /nfs/dbraw/zinc/30/87/54/569308754.db2.gz QLWVRVVFDAHWBX-BSEYFRJRSA-N 0 0 448.548 3.467 50 30 IGEARN COc1ccccc1/C=C1\Oc2c(cc3c(c2C)OCN(CCN2CCOCC2)C3)C1=O ZINC000095916630 569375113 /nfs/dbraw/zinc/37/51/13/569375113.db2.gz VAODIMMGJGRBND-HMAPJEAMSA-N 0 0 436.508 3.104 50 30 IGEARN N#Cc1ccc(Cn2cnc3c2c(=O)n(CC2CC2)c(=O)n3-c2cccc(Cl)c2)cc1 ZINC000096280802 569389670 /nfs/dbraw/zinc/38/96/70/569389670.db2.gz WWTKWBIJJJVAGK-UHFFFAOYSA-N 0 0 431.883 3.332 50 30 IGEARN N#Cc1c2c(sc1NC(=O)CN1CCN(c3ccc(C(F)(F)F)cn3)CC1)CCC2 ZINC000096791824 569402327 /nfs/dbraw/zinc/40/23/27/569402327.db2.gz ZZIKPYNMNQGNTP-UHFFFAOYSA-N 0 0 435.475 3.283 50 30 IGEARN Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000002628200 569411916 /nfs/dbraw/zinc/41/19/16/569411916.db2.gz NCWJOXDUIHNARK-ZDUSSCGKSA-N 0 0 439.537 3.273 50 30 IGEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)N1CCN(c2ccccc2)CC1 ZINC000227155581 569431593 /nfs/dbraw/zinc/43/15/93/569431593.db2.gz PMSNDUXDMVGWCJ-UHFFFAOYSA-N 0 0 428.901 3.378 50 30 IGEARN Cc1nc(C)c(C#N)c(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1 ZINC000029674454 569431804 /nfs/dbraw/zinc/43/18/04/569431804.db2.gz IVLYIVIMXSMVTQ-UHFFFAOYSA-N 0 0 435.347 3.357 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1C1CC1 ZINC000003304336 569445185 /nfs/dbraw/zinc/44/51/85/569445185.db2.gz LOPMANPTHLMFLM-OAHLLOKOSA-N 0 0 438.557 3.259 50 30 IGEARN Cc1cccc(Cn2c(NN=Cc3c(F)cccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000254849314 569450760 /nfs/dbraw/zinc/45/07/60/569450760.db2.gz QDORYSRTERXORI-UHFFFAOYSA-N 0 0 440.866 3.431 50 30 IGEARN N=C(NOC(=O)COc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000008768000 569474928 /nfs/dbraw/zinc/47/49/28/569474928.db2.gz OBXXMPQSCUEGJK-UHFFFAOYSA-N 0 0 428.080 3.454 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc(C)cc2c1=O ZINC000008704584 569470268 /nfs/dbraw/zinc/47/02/68/569470268.db2.gz VEOLVVSSVXNKTH-UHFFFAOYSA-N 0 0 429.523 3.470 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000008817192 569476811 /nfs/dbraw/zinc/47/68/11/569476811.db2.gz IZZWWXPQXDBEAG-YDJIHCHBSA-N 0 0 444.915 3.385 50 30 IGEARN CCc1nc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2)c(=O)n1CCOC ZINC000008836081 569478044 /nfs/dbraw/zinc/47/80/44/569478044.db2.gz MWDZNJUSLVLKSY-MFKUBSTISA-N 0 0 426.480 3.385 50 30 IGEARN COC(=O)[C@H]1C(=O)C=C(Nc2ccc(OC)cc2[N+](=O)[O-])C[C@@H]1c1ccc(OC)cc1 ZINC000008846823 569479166 /nfs/dbraw/zinc/47/91/66/569479166.db2.gz CGPVEQLKXPLWBV-DYESRHJHSA-N 0 0 426.425 3.454 50 30 IGEARN O=C(CO/N=C/CC(=O)c1ccc(F)cc1)Nc1ccc(I)cn1 ZINC000008855448 569479664 /nfs/dbraw/zinc/47/96/64/569479664.db2.gz KSXGBGYQJBIUMC-DNTJNYDQSA-N 0 0 441.200 3.039 50 30 IGEARN C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000008929151 569487402 /nfs/dbraw/zinc/48/74/02/569487402.db2.gz BXTMZLBKKMSJJG-INIZCTEOSA-N 0 0 445.475 3.375 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(F)cc4s3)CC2)cc1 ZINC000008942879 569488756 /nfs/dbraw/zinc/48/87/56/569488756.db2.gz WZMUNFOSSNKXBL-UHFFFAOYSA-N 0 0 444.513 3.346 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000009041863 569497598 /nfs/dbraw/zinc/49/75/98/569497598.db2.gz ONGAHFUSWAPNCD-HOGKFDNTSA-N 0 0 432.476 3.187 50 30 IGEARN Cc1oc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040287651 569498287 /nfs/dbraw/zinc/49/82/87/569498287.db2.gz ASKNIKSTHWVWPY-HNNXBMFYSA-N 0 0 434.518 3.270 50 30 IGEARN Cc1oc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 ZINC000040287892 569498349 /nfs/dbraw/zinc/49/83/49/569498349.db2.gz IGDJXIKJYGNVDT-CQSZACIVSA-N 0 0 442.497 3.309 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(OC)c1 ZINC000245237499 569500458 /nfs/dbraw/zinc/50/04/58/569500458.db2.gz LDOBSANNDYSFBP-BUKPSGGLSA-N 0 0 430.545 3.300 50 30 IGEARN Cc1cc(NC(=O)c2ccc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)cc2)ccc1Cl ZINC000009223138 569512903 /nfs/dbraw/zinc/51/29/03/569512903.db2.gz IGUYTPIMTAAUCQ-UHFFFAOYSA-N 0 0 434.883 3.090 50 30 IGEARN COc1cc2c(cc1OC)CN(/C=N/c1nc3ccccc3nc1N1CCOCC1)CC2 ZINC000009353104 569524906 /nfs/dbraw/zinc/52/49/06/569524906.db2.gz WMPZTEXSXHHZGE-PCLIKHOPSA-N 0 0 433.512 3.202 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009379866 569527768 /nfs/dbraw/zinc/52/77/68/569527768.db2.gz UEKFVYMAJFLZER-ICSRJNTNSA-N 0 0 438.436 3.361 50 30 IGEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCC(C(=O)OC)CC3)c(C)c12 ZINC000009418927 569532499 /nfs/dbraw/zinc/53/24/99/569532499.db2.gz FILDHWRSAHBYLP-UHFFFAOYSA-N 0 0 427.497 3.319 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000009446555 569535924 /nfs/dbraw/zinc/53/59/24/569535924.db2.gz ACQXCZXEOMESSX-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3ncnn32)cc1 ZINC000009450269 569536301 /nfs/dbraw/zinc/53/63/01/569536301.db2.gz IOIKTVYVANCMGK-VGOFRKELSA-N 0 0 430.464 3.489 50 30 IGEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1cccnc1 ZINC000009478216 569539293 /nfs/dbraw/zinc/53/92/93/569539293.db2.gz LPVXUGKUINBGQN-OAHLLOKOSA-N 0 0 434.525 3.382 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000009510603 569542782 /nfs/dbraw/zinc/54/27/82/569542782.db2.gz YWWNLTPTZDTSEL-SKOAFDGASA-N 0 0 440.999 3.241 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nnc1-c1ccncc1 ZINC000009545497 569546165 /nfs/dbraw/zinc/54/61/65/569546165.db2.gz XKKMZLRSDZIJEZ-UHFFFAOYSA-N 0 0 440.485 3.482 50 30 IGEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000009580009 569548719 /nfs/dbraw/zinc/54/87/19/569548719.db2.gz WHNGNLWKJZALHV-LWVPEANGSA-N 0 0 441.509 3.462 50 30 IGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000009580866 569548871 /nfs/dbraw/zinc/54/88/71/569548871.db2.gz ZFVGKOYUKPDIAA-XUYQAASISA-N 0 0 436.505 3.199 50 30 IGEARN COc1cc(OC)c(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009581033 569549113 /nfs/dbraw/zinc/54/91/13/569549113.db2.gz XZAFSOGSPXWRSD-WLTGHIPFSA-N 0 0 446.978 3.005 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)cc1 ZINC000010453077 569582289 /nfs/dbraw/zinc/58/22/89/569582289.db2.gz WEEZRLKYRBDRFE-UHFFFAOYSA-N 0 0 430.338 3.073 50 30 IGEARN CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC)CC1 ZINC000004082745 132269515 /nfs/dbraw/zinc/26/95/15/132269515.db2.gz HFXCPHGCEJCQFE-QGZVFWFLSA-N 0 0 431.496 3.135 50 30 IGEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccc2c(c1)OCO2 ZINC000017094440 517339065 /nfs/dbraw/zinc/33/90/65/517339065.db2.gz GUEPUGYPBSAHCS-UHFFFAOYSA-N 0 0 425.495 3.222 50 30 IGEARN C#CCN(C(=O)NC1CCN(c2ccccc2S(=O)(=O)CC)CC1)C1CCCCC1 ZINC000060578272 518252308 /nfs/dbraw/zinc/25/23/08/518252308.db2.gz HDWZVCXTGQRQGJ-UHFFFAOYSA-N 0 0 431.602 3.427 50 30 IGEARN C#CCOc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC ZINC000009260471 518317627 /nfs/dbraw/zinc/31/76/27/518317627.db2.gz DRXJEEAUOVJQCT-ZDLGFXPLSA-N 0 0 441.306 3.240 50 30 IGEARN CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](C(C)C)CC3)cc2)cc1 ZINC000095456240 518399721 /nfs/dbraw/zinc/39/97/21/518399721.db2.gz ONLGTEZZBXUVQX-UHFFFAOYSA-N 0 0 429.542 3.113 50 30 IGEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(c4ncccn4)CC3)c(C)c12 ZINC000013628282 518610935 /nfs/dbraw/zinc/61/09/35/518610935.db2.gz FBVOBSXNKAJBGN-UHFFFAOYSA-N 0 0 448.523 3.046 50 30 IGEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCc4c[nH]cn4)cc3)c(=O)c2c1 ZINC000020736826 518616501 /nfs/dbraw/zinc/61/65/01/518616501.db2.gz ZVLWFBPIBZACAP-UHFFFAOYSA-N 0 0 443.507 3.345 50 30 IGEARN C=CCN(C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1)[C@H]1CCS(=O)(=O)C1 ZINC000012459104 518736805 /nfs/dbraw/zinc/73/68/05/518736805.db2.gz VHYOVKXOHWAXCV-HNNXBMFYSA-N 0 0 438.933 3.339 50 30 IGEARN C=CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)SC1=S ZINC000012469779 518825018 /nfs/dbraw/zinc/82/50/18/518825018.db2.gz NRWMVZXMFKIPQB-XFFZJAGNSA-N 0 0 433.292 3.393 50 30 IGEARN C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1=O ZINC000015005150 518942794 /nfs/dbraw/zinc/94/27/94/518942794.db2.gz KSQPEXLMVNODCH-UHFFFAOYSA-N 0 0 448.567 3.150 50 30 IGEARN C=CCOc1cccc2c1cc(C(=O)NCCN1CCOCC1)n2Cc1cccc(F)c1 ZINC000035912904 519064670 /nfs/dbraw/zinc/06/46/70/519064670.db2.gz NMAHEGFJTLHQIP-UHFFFAOYSA-N 0 0 437.515 3.456 50 30 IGEARN C=CCc1cc(CNC(=O)c2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)cc(OC)c1OC ZINC000095392973 519131948 /nfs/dbraw/zinc/13/19/48/519131948.db2.gz SUEPNBCQUIRGKB-IAGOWNOFSA-N 0 0 425.529 3.371 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)[C@@H](C)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000012900901 519139423 /nfs/dbraw/zinc/13/94/23/519139423.db2.gz XGZCDEYMWGWZOJ-BEFAXECRSA-N 0 0 428.460 3.160 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)[C@@H](C)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000012900908 519141066 /nfs/dbraw/zinc/14/10/66/519141066.db2.gz XGZCDEYMWGWZOJ-DNVCBOLYSA-N 0 0 428.460 3.160 50 30 IGEARN C=CCn1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000025582324 519244999 /nfs/dbraw/zinc/24/49/99/519244999.db2.gz LXIDINWRMAKTAE-CQSZACIVSA-N 0 0 434.518 3.453 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2sccc2c1=O ZINC000012798319 519253556 /nfs/dbraw/zinc/25/35/56/519253556.db2.gz FDEYERTVYTVICJ-NSHDSACASA-N 0 0 427.507 3.338 50 30 IGEARN CC(C)C[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O ZINC000009130428 519290127 /nfs/dbraw/zinc/29/01/27/519290127.db2.gz JLNCWOYFUJHMEJ-NURJGKTBSA-N 0 0 432.476 3.182 50 30 IGEARN CCCN1C/C(=C\c2ccc(C(=O)NC)cc2)C(=O)/C(=C\c2ccc(C(=O)NC)cc2)C1 ZINC000048264112 519841768 /nfs/dbraw/zinc/84/17/68/519841768.db2.gz JHKOEIJYTRMGIC-OQRYGUKSSA-N 0 0 431.536 3.168 50 30 IGEARN CC(C)c1nnc(NC(=O)CNC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)[nH]1 ZINC000072401864 519857559 /nfs/dbraw/zinc/85/75/59/519857559.db2.gz XJWBTPBEWMSUDV-UHFFFAOYSA-N 0 0 440.335 3.355 50 30 IGEARN CCOC(=O)C(C(C)=O)=C1SC(N)=C2C(=O)Oc3ccccc3[C@H]2N1c1ccccc1 ZINC000033369262 520399219 /nfs/dbraw/zinc/39/92/19/520399219.db2.gz DLGTUDJFAMTDFY-JUJXNAJKSA-N 0 0 436.489 3.434 50 30 IGEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000012628306 521744665 /nfs/dbraw/zinc/74/46/65/521744665.db2.gz RGODWLGGDDSAOL-COPMAWBXSA-N 0 0 427.526 3.362 50 30 IGEARN COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2C)cc1 ZINC000013423874 521938920 /nfs/dbraw/zinc/93/89/20/521938920.db2.gz XNMIZHIKJCMCRA-JHGXHUTESA-N 0 0 427.482 3.072 50 30 IGEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000009559900 522174651 /nfs/dbraw/zinc/17/46/51/522174651.db2.gz QAKNWIDTAHBGIK-ZWKOTPCHSA-N 0 0 435.476 3.495 50 30 IGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)c2)c1 ZINC000024776363 522191726 /nfs/dbraw/zinc/19/17/26/522191726.db2.gz RKSQDGAKATWGNT-UHFFFAOYSA-N 0 0 430.504 3.460 50 30 IGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3nc4nc(C)cc(C)n4n3)c2)c1 ZINC000012823754 522192414 /nfs/dbraw/zinc/19/24/14/522192414.db2.gz ATHZVNFCLJGLKZ-UHFFFAOYSA-N 0 0 425.448 3.180 50 30 IGEARN COC(=O)c1ccccc1OCc1cc(C=NN2C(=O)CSC2=S)ccc1OC ZINC000013961166 522287926 /nfs/dbraw/zinc/28/79/26/522287926.db2.gz JUPSCWSHFNFUGI-UFFVCSGVSA-N 0 0 430.507 3.255 50 30 IGEARN CN(CC(N)=O)C(=O)c1cccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)c1 ZINC000328592350 522421063 /nfs/dbraw/zinc/42/10/63/522421063.db2.gz VYKLBFKJNNDPKM-UHFFFAOYSA-N 0 0 440.481 3.126 50 30 IGEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccncc3)C2)cc(OC)c1OC ZINC000018198225 522958999 /nfs/dbraw/zinc/95/89/99/522958999.db2.gz QIICJGSABZLDQD-SPLOXXLWSA-N 0 0 433.468 3.115 50 30 IGEARN CCc1cc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000012547444 523795253 /nfs/dbraw/zinc/79/52/53/523795253.db2.gz NOHQLRVPWRDERS-DEOSSOPVSA-N 0 0 438.535 3.270 50 30 IGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000035770611 524033533 /nfs/dbraw/zinc/03/35/33/524033533.db2.gz KZIUXFJODKMFJP-PITQQMNFSA-N 0 0 447.491 3.063 50 30 IGEARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000012770084 524043367 /nfs/dbraw/zinc/04/33/67/524043367.db2.gz IDQFLKSGRFCOBO-UHFFFAOYSA-N 0 0 437.418 3.479 50 30 IGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3c(O)ccc4ccccc43)C2=O)cc1 ZINC000006973751 524393237 /nfs/dbraw/zinc/39/32/37/524393237.db2.gz KMEIVOPVFJBMTG-ORBAKXMTSA-N 0 0 448.504 3.478 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccccc3F)cc2)c(=O)c1C#N ZINC000021354522 524511501 /nfs/dbraw/zinc/51/15/01/524511501.db2.gz LHTICMGQXXHCRY-UHFFFAOYSA-N 0 0 432.455 3.045 50 30 IGEARN COc1ccccc1N1/C(=N/C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009448828 524533590 /nfs/dbraw/zinc/53/35/90/524533590.db2.gz CJZXTCPYFKOKRP-YGISSUBXSA-N 0 0 444.578 3.320 50 30 IGEARN COc1ccc(OC)c(CN=Nc2nc(CCN3C(=O)c4ccccc4C3=O)cs2)c1 ZINC000012951615 524803065 /nfs/dbraw/zinc/80/30/65/524803065.db2.gz GXZMZVJUHMWTRX-FSJBWODESA-N 0 0 436.493 3.445 50 30 IGEARN COc1ccc(OC)c(NC(=Nc2nc(C)cc(C)n2)NS(=O)(=O)c2ccccc2)c1 ZINC000009239903 524842995 /nfs/dbraw/zinc/84/29/95/524842995.db2.gz ZMRGPUXQJVEKID-UHFFFAOYSA-N 0 0 441.513 3.189 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(Cc3cccs3)CC2)c1C#N ZINC000022791743 525686265 /nfs/dbraw/zinc/68/62/65/525686265.db2.gz JSLFNJAGUDBIPX-UHFFFAOYSA-N 0 0 437.569 3.436 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)c1 ZINC000085412692 525782951 /nfs/dbraw/zinc/78/29/51/525782951.db2.gz IPQJFEYXQULYNQ-LAUBAEHRSA-N 0 0 437.448 3.181 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000008996689 526269272 /nfs/dbraw/zinc/26/92/72/526269272.db2.gz ANZQXWZLYWSBES-NRFANRHFSA-N 0 0 429.432 3.026 50 30 IGEARN N#CC1(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCCCC1 ZINC000022716817 526435695 /nfs/dbraw/zinc/43/56/95/526435695.db2.gz SUHMALLEKXBMGI-UHFFFAOYSA-N 0 0 438.450 3.203 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000013557672 526457104 /nfs/dbraw/zinc/45/71/04/526457104.db2.gz VRQVENFYQRODFU-IPNNPURTSA-N 0 0 446.569 3.446 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000015894570 526457795 /nfs/dbraw/zinc/45/77/95/526457795.db2.gz RGFPZEQXRZASNX-NCCQTLTRSA-N 0 0 432.542 3.450 50 30 IGEARN O=C(CCS(=O)(=O)c1ccccc1)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610476 526539131 /nfs/dbraw/zinc/53/91/31/526539131.db2.gz PTNNAEKHFDYPPQ-UHFFFAOYSA-N 0 0 425.428 3.068 50 30 IGEARN N#Cc1ccc(/C=C2\CN(CCN3CCOCC3)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1 ZINC000096034920 526585592 /nfs/dbraw/zinc/58/55/92/526585592.db2.gz ULBUMTWKLYZCNA-RYQLWAFASA-N 0 0 438.531 3.114 50 30 IGEARN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000101310880 526951161 /nfs/dbraw/zinc/95/11/61/526951161.db2.gz DWWXGYLQGHMSGU-OOADYSHXSA-N 0 0 436.942 3.020 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000008974245 526981206 /nfs/dbraw/zinc/98/12/06/526981206.db2.gz KGDUJKOFTSFIDP-NMQZXRHPSA-N 0 0 436.942 3.020 50 30 IGEARN O=C1Nc2ccccc2N[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C1=N/O ZINC000101392552 527090668 /nfs/dbraw/zinc/09/06/68/527090668.db2.gz VDTOPNQPAFVQGL-AGGBBYJRSA-N 0 0 425.207 3.038 50 30 IGEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1ccccn1 ZINC000020575857 527139053 /nfs/dbraw/zinc/13/90/53/527139053.db2.gz FUDZTTLESFNDOM-PDGQHHTCSA-N 0 0 429.498 3.446 50 30 IGEARN NS(=O)(=O)c1ccc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000012378356 527315664 /nfs/dbraw/zinc/31/56/64/527315664.db2.gz IOINNBCBLNQCDG-UHFFFAOYSA-N 0 0 449.941 3.235 50 30 IGEARN Cc1nn(-c2nc(C)cc(C)n2)c(C)c1CC(=O)N[C@H](C#N)c1cnn(-c2ccccc2)c1 ZINC000089600714 527569798 /nfs/dbraw/zinc/56/97/98/527569798.db2.gz DBQXTBYWSSLRDL-JOCHJYFZSA-N 0 0 440.511 3.005 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000012574585 527670806 /nfs/dbraw/zinc/67/08/06/527670806.db2.gz QAVCBESGSMRITO-IBGZPJMESA-N 0 0 430.888 3.234 50 30 IGEARN O=C1C(Cl)=C(N2CCOCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1 ZINC000000658529 555526044 /nfs/dbraw/zinc/52/60/44/555526044.db2.gz ARYMTJHBHVCYQE-UHFFFAOYSA-N 0 0 428.341 3.018 50 30 IGEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1[N+](=O)[O-] ZINC000001179005 555670827 /nfs/dbraw/zinc/67/08/27/555670827.db2.gz VVTUQKHYZVAIMV-KGENOOAVSA-N 0 0 425.422 3.126 50 30 IGEARN Cc1ccc(S(=O)(=O)OCCCOCCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001569107 555703459 /nfs/dbraw/zinc/70/34/59/555703459.db2.gz KHUGAMZTNKBNFW-UHFFFAOYSA-N 0 0 442.555 3.211 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000002587674 556113810 /nfs/dbraw/zinc/11/38/10/556113810.db2.gz YDDMUMJMVIGXOP-PHJXOXRPSA-N 0 0 434.492 3.104 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=NCCCO)Nc3ccccc3)C2=O)cc1 ZINC000008407912 556166847 /nfs/dbraw/zinc/16/68/47/556166847.db2.gz HWOSMLDWQWQUEA-IBGZPJMESA-N 0 0 427.526 3.110 50 30 IGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)s1 ZINC000008859464 556228105 /nfs/dbraw/zinc/22/81/05/556228105.db2.gz QVSHJOAHLGNTIZ-LJQANCHMSA-N 0 0 441.553 3.061 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009086171 556245492 /nfs/dbraw/zinc/24/54/92/556245492.db2.gz UBJMAQLVUVKWBT-OAQYLSRUSA-N 0 0 441.480 3.327 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009424648 556289627 /nfs/dbraw/zinc/28/96/27/556289627.db2.gz HPDLCLUFXQWEBG-MRXNPFEDSA-N 0 0 426.252 3.174 50 30 IGEARN CNC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000009846387 556313138 /nfs/dbraw/zinc/31/31/38/556313138.db2.gz PYVSJBYNEVRLJT-IPQBESIJSA-N 0 0 445.516 3.153 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000032776262 556337356 /nfs/dbraw/zinc/33/73/56/556337356.db2.gz ZDSXIJBOSDWJMV-LJQANCHMSA-N 0 0 449.551 3.209 50 30 IGEARN C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC ZINC000013942435 556339755 /nfs/dbraw/zinc/33/97/55/556339755.db2.gz VANJERRDQNGKHN-XDHOZWIPSA-N 0 0 425.304 3.335 50 30 IGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000003100691 556521323 /nfs/dbraw/zinc/52/13/23/556521323.db2.gz SSTKNDXRYKEYRM-HXUWFJFHSA-N 0 0 428.441 3.309 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000032905227 556547836 /nfs/dbraw/zinc/54/78/36/556547836.db2.gz CHTQGFRHIDMONH-IBGZPJMESA-N 0 0 439.471 3.244 50 30 IGEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1 ZINC000016152740 556585590 /nfs/dbraw/zinc/58/55/90/556585590.db2.gz BSMAQLPCKVVJNN-HXUWFJFHSA-N 0 0 428.895 3.008 50 30 IGEARN C=CCn1c(C)nnc1SCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=O)N1C1CC1 ZINC000022969047 556610755 /nfs/dbraw/zinc/61/07/55/556610755.db2.gz MBTYHTUTRFDWOV-IBGZPJMESA-N 0 0 439.541 3.221 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)cc(OC)c1 ZINC000016713497 556630473 /nfs/dbraw/zinc/63/04/73/556630473.db2.gz NYDQZLIHNIOGPJ-NRFANRHFSA-N 0 0 441.480 3.327 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000016779286 556641006 /nfs/dbraw/zinc/64/10/06/556641006.db2.gz ILMIANQAYKFVTJ-OAQYLSRUSA-N 0 0 429.432 3.026 50 30 IGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000016789677 556642472 /nfs/dbraw/zinc/64/24/72/556642472.db2.gz PPXGDAOFBYXZDZ-CIAFOILYSA-N 0 0 427.486 3.144 50 30 IGEARN CCCc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1 ZINC000017095910 556659509 /nfs/dbraw/zinc/65/95/09/556659509.db2.gz WXVFBHZTVIQUBH-UCQKPKSFSA-N 0 0 428.514 3.359 50 30 IGEARN COc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3ccccc3C)o2)cc1OC ZINC000017096879 556660704 /nfs/dbraw/zinc/66/07/04/556660704.db2.gz WGBKKFYCBUTCDK-XKZIYDEJSA-N 0 0 430.482 3.497 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000011907171 556671882 /nfs/dbraw/zinc/67/18/82/556671882.db2.gz RGFPZEQXRZASNX-NPWLIUPYSA-N 0 0 432.542 3.450 50 30 IGEARN CCc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 ZINC000033048823 556745244 /nfs/dbraw/zinc/74/52/44/556745244.db2.gz ONHZHRSMTWETJC-UHFFFAOYSA-N 0 0 442.519 3.468 50 30 IGEARN Cc1noc(C)c1CN(C(=O)CN(C)S(=O)(=O)c1ccccc1C#N)c1ccccc1 ZINC000022992583 556813747 /nfs/dbraw/zinc/81/37/47/556813747.db2.gz NLENFERPNJHTES-UHFFFAOYSA-N 0 0 438.509 3.017 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F ZINC000019643346 556838081 /nfs/dbraw/zinc/83/80/81/556838081.db2.gz WLEWLUMILDYFEY-VIZZQPHQSA-N 0 0 445.487 3.018 50 30 IGEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000019643474 556838319 /nfs/dbraw/zinc/83/83/19/556838319.db2.gz NUEUSWJQNPLUQC-WMHILYHISA-N 0 0 445.512 3.171 50 30 IGEARN N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(cc(F)cc3F)s2)cc1 ZINC000022998583 556841059 /nfs/dbraw/zinc/84/10/59/556841059.db2.gz CVOCBPWCRBXZMP-UHFFFAOYSA-N 0 0 428.464 3.425 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019883590 556937860 /nfs/dbraw/zinc/93/78/60/556937860.db2.gz UBQDKKQNHOVQNF-FQEVSTJZSA-N 0 0 442.537 3.057 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1 ZINC000019901248 556942054 /nfs/dbraw/zinc/94/20/54/556942054.db2.gz DSTBWVJONDLXBO-IBGZPJMESA-N 0 0 449.320 3.415 50 30 IGEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=N)CN1CCSCC1 ZINC000020421170 557015040 /nfs/dbraw/zinc/01/50/40/557015040.db2.gz FCPSIENHTRLSRS-UHFFFAOYSA-N 0 0 429.329 3.435 50 30 IGEARN C=CCN1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccc(Cl)cc2)CC1 ZINC000033300513 557082200 /nfs/dbraw/zinc/08/22/00/557082200.db2.gz WUSBNRDURCTJOT-UHFFFAOYSA-N 0 0 438.915 3.134 50 30 IGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000008440493 557099035 /nfs/dbraw/zinc/09/90/35/557099035.db2.gz HCBUSLMIWFEIDG-HXUWFJFHSA-N 0 0 427.453 3.468 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000096299944 557194752 /nfs/dbraw/zinc/19/47/52/557194752.db2.gz RHNOZQFJMQYBFV-MBOBHEEDSA-N 0 0 431.539 3.032 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100894570 557198935 /nfs/dbraw/zinc/19/89/35/557198935.db2.gz BZGJRUJITMLHKG-XGIGFIBQSA-N 0 0 431.539 3.032 50 30 IGEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCc1ccccc1CN1CCCC1=O ZINC000025497476 557212202 /nfs/dbraw/zinc/21/22/02/557212202.db2.gz WGBNXKCUHCIASZ-SFHVURJKSA-N 0 0 429.480 3.144 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2CCc2ccccc2)cc1 ZINC000018117056 557238334 /nfs/dbraw/zinc/23/83/34/557238334.db2.gz OSAHQZRDZSKXPQ-VWOFGYOZSA-N 0 0 439.537 3.174 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccnc2)cc(OC)c1OC ZINC000018198892 557250692 /nfs/dbraw/zinc/25/06/92/557250692.db2.gz AVLSUDFNWBYPQE-DJJJIMSYSA-N 0 0 448.479 3.494 50 30 IGEARN C#CCN1CCC[C@H]1C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000072269964 557262361 /nfs/dbraw/zinc/26/23/61/557262361.db2.gz NNXVUCSOFNFBHA-IBGZPJMESA-N 0 0 431.945 3.485 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300518 557271180 /nfs/dbraw/zinc/27/11/80/557271180.db2.gz AUAWAQRRTXSCDD-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1Cl ZINC000014015617 557277304 /nfs/dbraw/zinc/27/73/04/557277304.db2.gz MRHWQRRJUADFQV-HXUWFJFHSA-N 0 0 427.869 3.322 50 30 IGEARN Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@@H](c4ccccn4)[C@H]3C2=O)c1 ZINC000101074326 557282314 /nfs/dbraw/zinc/28/23/14/557282314.db2.gz CASMQBRWXVWRAC-ONTIZHBOSA-N 0 0 449.466 3.173 50 30 IGEARN COC(=O)C(C(=O)CSc1nc(-c2cccc(OC)c2)no1)=C1Nc2ccccc2N1 ZINC000102057059 557312109 /nfs/dbraw/zinc/31/21/09/557312109.db2.gz YLDXBFJUVNUKNK-UHFFFAOYSA-N 0 0 438.465 3.329 50 30 IGEARN COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000102128545 557313136 /nfs/dbraw/zinc/31/31/36/557313136.db2.gz FVQLUXNDFFWJDK-ZMPUUUETSA-N 0 0 426.498 3.017 50 30 IGEARN C=CCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000002817285 557315004 /nfs/dbraw/zinc/31/50/04/557315004.db2.gz YSFSSYYHUUNEHP-UHFFFAOYSA-N 0 0 437.359 3.251 50 30 IGEARN CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000033404444 557334197 /nfs/dbraw/zinc/33/41/97/557334197.db2.gz MLFPKMZXUYZQAB-GOSISDBHSA-N 0 0 429.567 3.214 50 30 IGEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102501985 557338392 /nfs/dbraw/zinc/33/83/92/557338392.db2.gz AOBVSKMORSBCRR-SASZOBLLSA-N 0 0 427.478 3.135 50 30 IGEARN CCCCCCCCn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000100167869 557340050 /nfs/dbraw/zinc/34/00/50/557340050.db2.gz RMNHFZHXAAUEEV-MFKUBSTISA-N 0 0 426.521 3.326 50 30 IGEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c(C#N)c1C ZINC000014595959 557344591 /nfs/dbraw/zinc/34/45/91/557344591.db2.gz PAHXOMWGYRZQCF-STQMWFEESA-N 0 0 433.555 3.287 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000102596363 557357456 /nfs/dbraw/zinc/35/74/56/557357456.db2.gz RBRCKTDDZIHRQD-SFEJASTKSA-N 0 0 428.579 3.307 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102740753 557375917 /nfs/dbraw/zinc/37/59/17/557375917.db2.gz LELAYCJAXFHOQB-JBCNATCCSA-N 0 0 432.480 3.062 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102867103 557404768 /nfs/dbraw/zinc/40/47/68/557404768.db2.gz WFULHAXYDVPAPD-MOBKVPTQSA-N 0 0 428.444 3.475 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102930308 557413884 /nfs/dbraw/zinc/41/38/84/557413884.db2.gz RJKDVZZQSYQPSO-UYAGBXLBSA-N 0 0 438.436 3.204 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000102930252 557413894 /nfs/dbraw/zinc/41/38/94/557413894.db2.gz TYBFEFCZASLSKL-MOBKVPTQSA-N 0 0 447.491 3.412 50 30 IGEARN C=CCc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1O ZINC000103787759 557441792 /nfs/dbraw/zinc/44/17/92/557441792.db2.gz XMWDYFXPACSTDW-UNOMPAQXSA-N 0 0 435.480 3.359 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)C[C@H](C)O ZINC000105003907 557471186 /nfs/dbraw/zinc/47/11/86/557471186.db2.gz YIDWWZTVVZUGKK-LAUBAEHRSA-N 0 0 430.570 3.130 50 30 IGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C[C@H](C)O1 ZINC000013785530 557836577 /nfs/dbraw/zinc/83/65/77/557836577.db2.gz CSGMGQHZWLTNJH-NSHGMRRFSA-N 0 0 429.524 3.209 50 30 IGEARN COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000001018578 568651918 /nfs/dbraw/zinc/65/19/18/568651918.db2.gz CGTPNUTZPZKAQK-VXLYETTFSA-N 0 0 438.461 3.355 50 30 IGEARN C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)n(Cc4ccc(C#N)cc4)c(=O)c23)C1 ZINC000025394934 568656319 /nfs/dbraw/zinc/65/63/19/568656319.db2.gz QMOAKWDHMYJXID-MRXNPFEDSA-N 0 0 434.565 3.335 50 30 IGEARN CN(C)C(=O)c1ccc2oc(CN3CCN(C(=O)Nc4ccc(F)cc4F)CC3)nc2c1 ZINC000082087983 568735572 /nfs/dbraw/zinc/73/55/72/568735572.db2.gz MYBXBPQSBXYXEJ-UHFFFAOYSA-N 0 0 443.454 3.171 50 30 IGEARN COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(C#N)cc3)c2)cc1 ZINC000005941102 568739071 /nfs/dbraw/zinc/73/90/71/568739071.db2.gz NXVTZEDZZYBQKH-UHFFFAOYSA-N 0 0 437.477 3.385 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1 ZINC000001833136 568741852 /nfs/dbraw/zinc/74/18/52/568741852.db2.gz WHFYWTBOHCJYPV-LUDQZLGDSA-N 0 0 434.492 3.104 50 30 IGEARN O=C(N=C1C=CC(C(=O)Nc2ccc(F)c(Cl)c2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158474 568750823 /nfs/dbraw/zinc/75/08/23/568750823.db2.gz QFZLYJBCZRAKPR-CQSZACIVSA-N 0 0 425.869 3.124 50 30 IGEARN C#CC(C)(C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000003664896 568753588 /nfs/dbraw/zinc/75/35/88/568753588.db2.gz VWQRNCZUFUGVJX-UHFFFAOYSA-N 0 0 434.945 3.380 50 30 IGEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000083309524 568779447 /nfs/dbraw/zinc/77/94/47/568779447.db2.gz PHOBIOYGIJRDAP-SFHVURJKSA-N 0 0 427.482 3.404 50 30 IGEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1 ZINC000006073512 568805649 /nfs/dbraw/zinc/80/56/49/568805649.db2.gz FSHFUAHOWAYNRG-HNNXBMFYSA-N 0 0 427.888 3.013 50 30 IGEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CCc3ccc(OC)cc3)c2C)c1 ZINC000025963416 568806016 /nfs/dbraw/zinc/80/60/16/568806016.db2.gz RBZINWIDDNMQEI-UHFFFAOYSA-N 0 0 447.491 3.059 50 30 IGEARN C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCC(C)CC1 ZINC000011411382 568820676 /nfs/dbraw/zinc/82/06/76/568820676.db2.gz GQUPCSCBXOOYKW-UHFFFAOYSA-N 0 0 431.537 3.135 50 30 IGEARN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)Cc1csc(C)n1)C2 ZINC000014743715 568826932 /nfs/dbraw/zinc/82/69/32/568826932.db2.gz DMFXYAUNHIPYSV-QGZVFWFLSA-N 0 0 431.631 3.012 50 30 IGEARN C=CCn1c(CN2CCOCC2)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 ZINC000015019289 568828047 /nfs/dbraw/zinc/82/80/47/568828047.db2.gz YTQANHRBFLCWGH-UHFFFAOYSA-N 0 0 432.937 3.292 50 30 IGEARN C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001143294 568833332 /nfs/dbraw/zinc/83/33/32/568833332.db2.gz AQJBEYJSJZGYGJ-UHFFFAOYSA-N 0 0 439.497 3.456 50 30 IGEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 ZINC000001132343 568833337 /nfs/dbraw/zinc/83/33/37/568833337.db2.gz AQZUYGDKNCZLJJ-LJQANCHMSA-N 0 0 431.242 3.351 50 30 IGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(F)c(Cl)c2)NC[C@H]2CCCO2)cc1 ZINC000015868744 568852232 /nfs/dbraw/zinc/85/22/32/568852232.db2.gz PMEYPKPPVRLHOX-GOSISDBHSA-N 0 0 446.910 3.301 50 30 IGEARN C=CCn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000026112993 568862664 /nfs/dbraw/zinc/86/26/64/568862664.db2.gz RTQXFVRJYMRRKB-AWEZNQCLSA-N 0 0 434.518 3.453 50 30 IGEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(OCC)c2)c2nc3ccccc3nc21 ZINC000001796674 568908072 /nfs/dbraw/zinc/90/80/72/568908072.db2.gz CKVDFSQKGNIYHM-LGJNPRDNSA-N 0 0 430.468 3.069 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3cc(F)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000247716914 568918614 /nfs/dbraw/zinc/91/86/14/568918614.db2.gz NWJZFSKIYHAFQR-NZCWTCFWSA-N 0 0 438.462 3.467 50 30 IGEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000064473614 568930503 /nfs/dbraw/zinc/93/05/03/568930503.db2.gz UXHXQMXVKQMFDP-UHFFFAOYSA-N 0 0 444.491 3.377 50 30 IGEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000064930244 568988624 /nfs/dbraw/zinc/98/86/24/568988624.db2.gz OTDZYQCVVKLKCP-MRXNPFEDSA-N 0 0 447.476 3.368 50 30 IGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NC[C@@H]1CCCO1 ZINC000036627779 569126351 /nfs/dbraw/zinc/12/63/51/569126351.db2.gz DOERHUPTEJISRJ-KRWDZBQOSA-N 0 0 430.530 3.369 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000007069024 569130037 /nfs/dbraw/zinc/13/00/37/569130037.db2.gz WVIQDVLEJSRBBZ-UHFFFAOYSA-N 0 0 427.570 3.044 50 30 IGEARN CCCOc1ccc(N2/C(=N/C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCCC ZINC000016741010 569160745 /nfs/dbraw/zinc/16/07/45/569160745.db2.gz QVHQAISYCVUBTD-BSJFBBQISA-N 0 0 440.587 3.276 50 30 IGEARN CCCOc1ccc(N2/C(=N/C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCCC ZINC000016741008 569160813 /nfs/dbraw/zinc/16/08/13/569160813.db2.gz QVHQAISYCVUBTD-LFKKDODXSA-N 0 0 440.587 3.276 50 30 IGEARN C=C[C@@H](CC(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CCC)c1ccccc1 ZINC000089955445 569168841 /nfs/dbraw/zinc/16/88/41/569168841.db2.gz BTGNEQRZQLXURD-KRWDZBQOSA-N 0 0 438.528 3.500 50 30 IGEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc(F)c1 ZINC000252599475 569193509 /nfs/dbraw/zinc/19/35/09/569193509.db2.gz DJQOIXAVSZVAOP-UHFFFAOYSA-N 0 0 428.441 3.366 50 30 IGEARN C=CCNC(=S)NN=Cc1cc(Br)c(OCc2ccncc2)c(OC)c1 ZINC000252630926 569204472 /nfs/dbraw/zinc/20/44/72/569204472.db2.gz VFXJEBQZRNFMFL-UHFFFAOYSA-N 0 0 435.347 3.416 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@H]1c1cccs1 ZINC000252670110 569209965 /nfs/dbraw/zinc/20/99/65/569209965.db2.gz JPJRMAFGYNXAAS-KRWDZBQOSA-N 0 0 428.560 3.087 50 30 IGEARN C=CCn1c(NN=C2c3cc(Br)ccc3N(C)C2=O)nc2ccccc2c1=O ZINC000027473259 569213953 /nfs/dbraw/zinc/21/39/53/569213953.db2.gz XJUXVFISCGXDKQ-HAVVHWLPSA-N 0 0 438.285 3.138 50 30 IGEARN COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccccc3F)S2)cc1F ZINC000027569806 569273066 /nfs/dbraw/zinc/27/30/66/569273066.db2.gz KOMCZOMAFKESGC-XMQIJXBMSA-N 0 0 432.452 3.314 50 30 IGEARN CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2O)c2ccccc2S1(=O)=O ZINC000027573079 569273823 /nfs/dbraw/zinc/27/38/23/569273823.db2.gz WRSZXPQJUDICPQ-UHFFFAOYSA-N 0 0 448.500 3.398 50 30 IGEARN C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=NNC(N)=S)CC[C@]34C)[C@@H]1CCC2=NNC(N)=S ZINC000253533517 569284066 /nfs/dbraw/zinc/28/40/66/569284066.db2.gz MEXIFKWHLHNKJI-KMODXWCWSA-N 0 0 434.679 3.408 50 30 IGEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002448988 569304703 /nfs/dbraw/zinc/30/47/03/569304703.db2.gz SMHLSWZQHKGAOH-FSJBWODESA-N 0 0 434.506 3.338 50 30 IGEARN CCOC(=O)c1c2c(sc1NC(=O)c1sc3nc(N)c(C#N)cc3c1N)CCC2 ZINC000018240422 569316267 /nfs/dbraw/zinc/31/62/67/569316267.db2.gz PJRVBJPIEAXFIT-UHFFFAOYSA-N 0 0 427.511 3.312 50 30 IGEARN COC(=O)c1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C ZINC000328589976 569316805 /nfs/dbraw/zinc/31/68/05/569316805.db2.gz QHAAXTKFROHCME-UHFFFAOYSA-N 0 0 430.526 3.461 50 30 IGEARN CS(=O)(=O)c1ccc(-n2nnnc2CSc2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000095997469 569378956 /nfs/dbraw/zinc/37/89/56/569378956.db2.gz GKUTYISSJQLXNB-UHFFFAOYSA-N 0 0 439.444 3.249 50 30 IGEARN O=S(=O)(c1cccnc1)N1CC[C@]2(C1)NCc1ccccc1NC2=NCc1ccccc1 ZINC000097077889 569403035 /nfs/dbraw/zinc/40/30/35/569403035.db2.gz OXORIKSXBFITFH-XMMPIXPASA-N 0 0 447.564 3.029 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1 ZINC000002494183 569405707 /nfs/dbraw/zinc/40/57/07/569405707.db2.gz PLDDALKMGUWGPV-UHFFFAOYSA-N 0 0 430.511 3.413 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2C1 ZINC000002503835 569405999 /nfs/dbraw/zinc/40/59/99/569405999.db2.gz SMWVYBIAFBLHGU-CQSZACIVSA-N 0 0 445.566 3.018 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2sc(CC)cc2c1=O ZINC000002619702 569410877 /nfs/dbraw/zinc/41/08/77/569410877.db2.gz MEMQMYRMEJKAMV-UHFFFAOYSA-N 0 0 441.538 3.107 50 30 IGEARN Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000254758959 569431724 /nfs/dbraw/zinc/43/17/24/569431724.db2.gz KOTWREVMIOFZIK-UHFFFAOYSA-N 0 0 426.839 3.122 50 30 IGEARN O=[N+]([O-])c1ccc(S(=O)(=O)ON(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000003014207 569435447 /nfs/dbraw/zinc/43/54/47/569435447.db2.gz CNJRTBVXWUCTFR-UHFFFAOYSA-N 0 0 434.451 3.111 50 30 IGEARN Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)c1 ZINC000057492343 569437457 /nfs/dbraw/zinc/43/74/57/569437457.db2.gz ISSYKFVMQANAQQ-UHFFFAOYSA-N 0 0 430.489 3.341 50 30 IGEARN Cc1ccnn1-c1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1 ZINC000031118648 569453709 /nfs/dbraw/zinc/45/37/09/569453709.db2.gz JLNIWOJZEKHURT-UHFFFAOYSA-N 0 0 443.486 3.322 50 30 IGEARN COc1cc(-c2nc3sc4nc5ccccc5nc4n3c(=O)c2C#N)cc(OC)c1OC ZINC000003851105 569456678 /nfs/dbraw/zinc/45/66/78/569456678.db2.gz SMBSNKPFCWMNJM-UHFFFAOYSA-N 0 0 445.460 3.417 50 30 IGEARN N#Cc1ccnc(N2CCN(Cn3nc(-c4cccs4)c4ccccc4c3=O)CC2)c1 ZINC000031732774 569457202 /nfs/dbraw/zinc/45/72/02/569457202.db2.gz UAXMUKVJEZZJRN-UHFFFAOYSA-N 0 0 428.521 3.171 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nnc1-c1ccncc1 ZINC000008735881 569472682 /nfs/dbraw/zinc/47/26/82/569472682.db2.gz QXUQGFLTBJLCJO-UHFFFAOYSA-N 0 0 434.525 3.149 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000008743855 569473065 /nfs/dbraw/zinc/47/30/65/569473065.db2.gz QSIPKDXSRGZAMJ-JBCNATCCSA-N 0 0 442.462 3.109 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000008919715 569486413 /nfs/dbraw/zinc/48/64/13/569486413.db2.gz UFPCYUWUGNLQJK-NHFXJNLRSA-N 0 0 444.890 3.233 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000009045962 569498314 /nfs/dbraw/zinc/49/83/14/569498314.db2.gz VBZKAYQKUNDJPT-XCJAOTHZSA-N 0 0 434.970 3.180 50 30 IGEARN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)CCCC2 ZINC000009166034 569508889 /nfs/dbraw/zinc/50/88/89/569508889.db2.gz DGYSZXMTTQNMSV-UHFFFAOYSA-N 0 0 425.539 3.162 50 30 IGEARN Cn1c2cn(-c3cccc(C#N)c3)c(-c3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000009185362 569510121 /nfs/dbraw/zinc/51/01/21/569510121.db2.gz QWRUHKNDHYHLQU-UHFFFAOYSA-N 0 0 435.281 3.329 50 30 IGEARN CN(C(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1)c1ccccc1 ZINC000009222684 569512791 /nfs/dbraw/zinc/51/27/91/569512791.db2.gz LVTQIDKOLJUUFH-UHFFFAOYSA-N 0 0 427.460 3.328 50 30 IGEARN O=C(COC(=O)CON=C1c2ccccc2-c2ccccc21)NCc1ccc2c(c1)OCO2 ZINC000009284899 569519136 /nfs/dbraw/zinc/51/91/36/569519136.db2.gz SCFVXTZYSSTHAL-UHFFFAOYSA-N 0 0 444.443 3.024 50 30 IGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000009459042 569536795 /nfs/dbraw/zinc/53/67/95/569536795.db2.gz VBKISNPDVHUWBM-JOCHJYFZSA-N 0 0 439.508 3.235 50 30 IGEARN CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2ccccc2n1CCC#N ZINC000009493860 569540795 /nfs/dbraw/zinc/54/07/95/569540795.db2.gz YMDNUCSHDAREIC-UHFFFAOYSA-N 0 0 425.489 3.278 50 30 IGEARN N#Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)sc2c1CCCCC2 ZINC000009493682 569540813 /nfs/dbraw/zinc/54/08/13/569540813.db2.gz GRVOKHOTZUXCOW-AWEZNQCLSA-N 0 0 441.509 3.012 50 30 IGEARN CCOc1ccc(N(Cc2ccccc2C#N)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009530084 569544990 /nfs/dbraw/zinc/54/49/90/569544990.db2.gz QKUXOGMBUQZQTF-WOJBJXKFSA-N 0 0 427.551 3.232 50 30 IGEARN CCOc1ccc(N(Cc2ccccc2C#N)C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009530085 569544993 /nfs/dbraw/zinc/54/49/93/569544993.db2.gz QKUXOGMBUQZQTF-VQTJNVASSA-N 0 0 427.551 3.232 50 30 IGEARN Cc1sc2c(c1C)c(=O)n(-c1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1C#N ZINC000009599087 569551155 /nfs/dbraw/zinc/55/11/55/569551155.db2.gz DHCDHSASKZYNDM-UHFFFAOYSA-N 0 0 431.473 3.479 50 30 IGEARN COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC4=C3C(=O)CCC4)cc2OC)cc1 ZINC000009631300 569553747 /nfs/dbraw/zinc/55/37/47/569553747.db2.gz VEXBXUAGHUKQTE-JOCHJYFZSA-N 0 0 436.464 3.422 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3ccc(NC(C)=O)cc3)C2)cc1 ZINC000009660470 569556816 /nfs/dbraw/zinc/55/68/16/569556816.db2.gz YFMXFYLLKMQRCH-ZHRRBRCNSA-N 0 0 430.468 3.056 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000009660435 569556852 /nfs/dbraw/zinc/55/68/52/569556852.db2.gz YXNGFCLZJLXRTD-QRQCRPRQSA-N 0 0 433.468 3.115 50 30 IGEARN C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009665014 569557518 /nfs/dbraw/zinc/55/75/18/569557518.db2.gz GZTXSLPHCCZARY-OLZOCXBDSA-N 0 0 432.575 3.173 50 30 IGEARN N#CCCN(C(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000009666327 569557692 /nfs/dbraw/zinc/55/76/92/569557692.db2.gz OJLCCYBTNYJQRH-SFHVURJKSA-N 0 0 446.866 3.069 50 30 IGEARN CCOC(=O)C1C(C)=Nc2c(C#N)c(N3CCOCC3)nn2[C@H]1c1ccc(Cl)cc1 ZINC000009670823 569558369 /nfs/dbraw/zinc/55/83/69/569558369.db2.gz WXTZRSAKBIZEDS-SFHVURJKSA-N 0 0 427.892 3.097 50 30 IGEARN N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000070922581 569563438 /nfs/dbraw/zinc/56/34/38/569563438.db2.gz SPVLLTWDLGVFPN-UHFFFAOYSA-N 0 0 440.447 3.047 50 30 IGEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)c1C#N ZINC000010138137 569578070 /nfs/dbraw/zinc/57/80/70/569578070.db2.gz APJFVTJYUVQXBQ-UHFFFAOYSA-N 0 0 448.454 3.017 50 30 IGEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 ZINC000012606798 518289451 /nfs/dbraw/zinc/28/94/51/518289451.db2.gz CPSXFFNLZOCVSH-UHFFFAOYSA-N 0 0 448.548 3.389 50 30 IGEARN C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2OC)cc1OCC ZINC000016448720 518330762 /nfs/dbraw/zinc/33/07/62/518330762.db2.gz ABDBIAGVWRWBQZ-JOCHJYFZSA-N 0 0 435.480 3.373 50 30 IGEARN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(C)c3)CC2)cc1 ZINC000040121814 518742701 /nfs/dbraw/zinc/74/27/01/518742701.db2.gz WPIPSBJUNUXEIU-UHFFFAOYSA-N 0 0 428.558 3.156 50 30 IGEARN C=CCN(CC(=O)N(C)Cc1ccc(OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012907764 518744599 /nfs/dbraw/zinc/74/45/99/518744599.db2.gz JWMJUJWPXZMLCT-UHFFFAOYSA-N 0 0 440.924 3.323 50 30 IGEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035767030 518746460 /nfs/dbraw/zinc/74/64/60/518746460.db2.gz PUOSGNPTIAFWSY-FQEVSTJZSA-N 0 0 427.457 3.024 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C(C)C)C(=S)NC1CC1 ZINC000036032179 518793990 /nfs/dbraw/zinc/79/39/90/518793990.db2.gz IYZBGARGVGQHAW-UHFFFAOYSA-N 0 0 432.615 3.463 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3[C@H]2C1=O ZINC000013692777 518847958 /nfs/dbraw/zinc/84/79/58/518847958.db2.gz MDZHGXRGYUZIAU-MLHJIOFPSA-N 0 0 443.341 3.436 50 30 IGEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@H](C)c1ccc(F)c(F)c1 ZINC000024993374 518853431 /nfs/dbraw/zinc/85/34/31/518853431.db2.gz PLTUMTVFHATACS-QKFKETGDSA-N 0 0 425.435 3.307 50 30 IGEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccccc2Cl)c1=N ZINC000101144830 518932022 /nfs/dbraw/zinc/93/20/22/518932022.db2.gz WIUCYPGTDULQTQ-UHFFFAOYSA-N 0 0 433.899 3.055 50 30 IGEARN C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](c2cccnc2)C(F)(F)F)c1=O ZINC000014881982 518944595 /nfs/dbraw/zinc/94/45/95/518944595.db2.gz FRXRHMOYOVIXIW-LJQANCHMSA-N 0 0 448.445 3.308 50 30 IGEARN C=CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC ZINC000002184011 519006850 /nfs/dbraw/zinc/00/68/50/519006850.db2.gz KCSDRBJXFNXQAM-AUWJEWJLSA-N 0 0 442.287 3.232 50 30 IGEARN CC(C)(C)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013072248 519040044 /nfs/dbraw/zinc/04/00/44/519040044.db2.gz HTFTXKRNVPOYGZ-UHFFFAOYSA-N 0 0 429.542 3.472 50 30 IGEARN C=CCc1c(OCC(=O)Nc2cccc(NC(C)=O)c2)ccc2nc3n(c(=O)c21)CCC3 ZINC000020761243 519122996 /nfs/dbraw/zinc/12/29/96/519122996.db2.gz VSYFKEKQHFPSNF-UHFFFAOYSA-N 0 0 432.480 3.047 50 30 IGEARN C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCOC[C@H]3CC)nc2c1=O ZINC000072454726 519150551 /nfs/dbraw/zinc/15/05/51/519150551.db2.gz HPHZHQAKDWKFJT-QGZVFWFLSA-N 0 0 426.904 3.253 50 30 IGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3Br)no2)c1=O ZINC000038652760 519160715 /nfs/dbraw/zinc/16/07/15/519160715.db2.gz ICZBEDZBGCMJSU-UHFFFAOYSA-N 0 0 439.269 3.210 50 30 IGEARN C=CCn1c(CN(C)Cc2cc(OC)c(OC)c(OC)c2)nnc1SC[C@@H]1CCCO1 ZINC000055167272 519178311 /nfs/dbraw/zinc/17/83/11/519178311.db2.gz YTGVLQGJDOHKBO-KRWDZBQOSA-N 0 0 448.589 3.393 50 30 IGEARN C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031246 519179288 /nfs/dbraw/zinc/17/92/88/519179288.db2.gz OZPNHDLOEOKLNQ-NRFANRHFSA-N 0 0 445.585 3.207 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1cccnc1 ZINC000009478457 519224724 /nfs/dbraw/zinc/22/47/24/519224724.db2.gz VFGCXXXWXORQCR-UHFFFAOYSA-N 0 0 434.525 3.149 50 30 IGEARN C=CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000072191605 519225941 /nfs/dbraw/zinc/22/59/41/519225941.db2.gz PPZIZNINDFLBLV-CQSZACIVSA-N 0 0 440.504 3.220 50 30 IGEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C(=O)OC)c3ccccc3)nc21 ZINC000012417404 519264730 /nfs/dbraw/zinc/26/47/30/519264730.db2.gz GVXDSPSHWAQWHS-LJQANCHMSA-N 0 0 447.520 3.288 50 30 IGEARN CC(=O)Oc1ccc(C(=O)/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)c(OC(C)=O)c1 ZINC000012296302 519758819 /nfs/dbraw/zinc/75/88/19/519758819.db2.gz WUZWOTCLYUGAAO-VMPITWQZSA-N 0 0 440.404 3.284 50 30 IGEARN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000000910840 519759372 /nfs/dbraw/zinc/75/93/72/519759372.db2.gz ARFGBDSTJQRUPC-PGAZUGQPSA-N 0 0 437.451 3.362 50 30 IGEARN CC(C)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000012845846 519835589 /nfs/dbraw/zinc/83/55/89/519835589.db2.gz KNEGMCHIQTZDFW-UHFFFAOYSA-N 0 0 439.581 3.441 50 30 IGEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc21 ZINC000001889216 520399308 /nfs/dbraw/zinc/39/93/08/520399308.db2.gz VOTAKJGEIQKYJR-ZCXUNETKSA-N 0 0 441.827 3.302 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@]12c1ccccc1NC2=O ZINC000009846890 520529718 /nfs/dbraw/zinc/52/97/18/520529718.db2.gz BLNRTFYVKFKKMN-PWECECGKSA-N 0 0 448.450 3.180 50 30 IGEARN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1 ZINC000253504058 520589375 /nfs/dbraw/zinc/58/93/75/520589375.db2.gz NJHZLTMLCXGLPG-NTDIRZOVSA-N 0 0 430.541 3.330 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004855435 520780949 /nfs/dbraw/zinc/78/09/49/520780949.db2.gz YTSTWXPUNYOLBE-AOMKIAJQSA-N 0 0 427.497 3.481 50 30 IGEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC[C@@H]4CCCO4)o3)cc2)CC1 ZINC000012421243 521029590 /nfs/dbraw/zinc/02/95/90/521029590.db2.gz CXIYYOCFRIDBJQ-KRWDZBQOSA-N 0 0 430.530 3.225 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 ZINC000014943806 521089916 /nfs/dbraw/zinc/08/99/16/521089916.db2.gz VDAQUSVMOXSOLC-MFEFFIJZSA-N 0 0 435.476 3.194 50 30 IGEARN CCN(C[C@H](C)C#N)C(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1OC ZINC000241776910 521235666 /nfs/dbraw/zinc/23/56/66/521235666.db2.gz RTMPXWHONZJNMH-QUCCMNQESA-N 0 0 444.576 3.297 50 30 IGEARN CCOC(=O)c1c(C)oc2ncn(CC(=O)/C=C3/N(C)c4ccccc4C3(C)C)c(=O)c21 ZINC000027990369 521401483 /nfs/dbraw/zinc/40/14/83/521401483.db2.gz MQOMESRGHUWGQR-WOJGMQOQSA-N 0 0 435.480 3.355 50 30 IGEARN CCOC(=O)c1c(NC(=O)CC(=O)OC)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023313070 521405923 /nfs/dbraw/zinc/40/59/23/521405923.db2.gz INCTXPRIZNNIJE-JOCHJYFZSA-N 0 0 426.494 3.377 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000013943462 521510957 /nfs/dbraw/zinc/51/09/57/521510957.db2.gz POXDQLKYMPONKU-FNWSHLARSA-N 0 0 441.509 3.462 50 30 IGEARN COc1cc(/C=C2/Oc3cc(OCC(=O)NC(C)C)ccc3C2=O)c(OC)c(OC)c1 ZINC000218115247 521952968 /nfs/dbraw/zinc/95/29/68/521952968.db2.gz GNLVORWWTXFDQT-DJKKODMXSA-N 0 0 427.453 3.232 50 30 IGEARN COc1cc(/C=C2\CC/C(=C\c3ccc(OCCO)c(OC)c3)C2=O)ccc1OCCO ZINC000013124826 521962351 /nfs/dbraw/zinc/96/23/51/521962351.db2.gz PGWQQIFDEYGVQV-IWGRKNQJSA-N 0 0 440.492 3.276 50 30 IGEARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C)cc2)c1=O ZINC000002429082 522065224 /nfs/dbraw/zinc/06/52/24/522065224.db2.gz VDHRLCXOPVRTKL-AFUMVMLFSA-N 0 0 426.480 3.440 50 30 IGEARN COC[C@@H](C)n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000013135028 522284610 /nfs/dbraw/zinc/28/46/10/522284610.db2.gz WDWMRXOCCQTQMK-CVEARBPZSA-N 0 0 428.558 3.427 50 30 IGEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 ZINC000002625596 522671305 /nfs/dbraw/zinc/67/13/05/522671305.db2.gz SBEUURMBFFMLEV-UHFFFAOYSA-N 0 0 435.509 3.186 50 30 IGEARN COc1cc(OC)c(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009488309 522796181 /nfs/dbraw/zinc/79/61/81/522796181.db2.gz PWLTVUOCYDOUHY-OWOBNNEHSA-N 0 0 446.978 3.005 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(N(C)C)cc1 ZINC000019631930 523662268 /nfs/dbraw/zinc/66/22/68/523662268.db2.gz PLJHZMFDXTUSGY-JBYOLUDKSA-N 0 0 440.540 3.317 50 30 IGEARN C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012930043 524241341 /nfs/dbraw/zinc/24/13/41/524241341.db2.gz PPKLEIOVNSQWJH-GOSISDBHSA-N 0 0 425.554 3.096 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000013688182 524297103 /nfs/dbraw/zinc/29/71/03/524297103.db2.gz HHJLZIGGFKIODI-LJQANCHMSA-N 0 0 425.416 3.292 50 30 IGEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019770221 524891766 /nfs/dbraw/zinc/89/17/66/524891766.db2.gz GKYYLKHPEQAEPM-KSFYIVLOSA-N 0 0 427.497 3.394 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000018142888 525219106 /nfs/dbraw/zinc/21/91/06/525219106.db2.gz VYEHWHLDMJDOPU-QGZVFWFLSA-N 0 0 432.270 3.028 50 30 IGEARN COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)coc2c1 ZINC000035388221 525498499 /nfs/dbraw/zinc/49/84/99/525498499.db2.gz BANJNGQSKSMSDA-UHFFFAOYSA-N 0 0 427.482 3.093 50 30 IGEARN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000020486275 525536347 /nfs/dbraw/zinc/53/63/47/525536347.db2.gz ACNMDXXBEJJSEJ-LLVKDONJSA-N 0 0 445.482 3.223 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000095190720 525790758 /nfs/dbraw/zinc/79/07/58/525790758.db2.gz JWEDXTFCUFSIMF-OAQYLSRUSA-N 0 0 449.463 3.224 50 30 IGEARN O=C([O-])c1ccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000021046475 526372649 /nfs/dbraw/zinc/37/26/49/526372649.db2.gz KBIKYVDBEQMYAB-OAQYLSRUSA-N 0 0 426.492 3.293 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000013555359 526457597 /nfs/dbraw/zinc/45/75/97/526457597.db2.gz WLOFSCXKPNRHFK-FFHZKXIASA-N 0 0 442.606 3.349 50 30 IGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314246 526606402 /nfs/dbraw/zinc/60/64/02/526606402.db2.gz FEDYFLLBGGSUMK-FZVFMAQTSA-N 0 0 432.542 3.056 50 30 IGEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2)nc1 ZINC000024755144 526641593 /nfs/dbraw/zinc/64/15/93/526641593.db2.gz NMWKDKJTYGPIKC-UHFFFAOYSA-N 0 0 448.552 3.255 50 30 IGEARN N#Cc1ccc(Oc2nc(F)c(Cl)c3c2N(C[C@@H]2CCCO2)CCS3(=O)=O)cc1 ZINC000024615069 526679474 /nfs/dbraw/zinc/67/94/74/526679474.db2.gz YSNIWWRGZWDKAU-AWEZNQCLSA-N 0 0 437.880 3.311 50 30 IGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000009972513 527024325 /nfs/dbraw/zinc/02/43/25/527024325.db2.gz XKMMENKHTMZVRY-HNNXBMFYSA-N 0 0 433.430 3.303 50 30 IGEARN O=C(CSc1n[n-]c(N=[NH+]C=CCc2ccccc2)n1)NCc1ccc2c(c1)OCO2 ZINC000020508617 527049300 /nfs/dbraw/zinc/04/93/00/527049300.db2.gz PQNUIVQFCBSLQB-LVNKZZSMSA-N 0 0 436.497 3.053 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000013556137 527221762 /nfs/dbraw/zinc/22/17/62/527221762.db2.gz YIVKTDFKESXFNS-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cn1ccnc1[C@H](O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000328593850 527284933 /nfs/dbraw/zinc/28/49/33/527284933.db2.gz RMOGXISJRKNYHU-LJQANCHMSA-N 0 0 446.554 3.099 50 30 IGEARN O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 ZINC000056949818 527477928 /nfs/dbraw/zinc/47/79/28/527477928.db2.gz GZPAQDTUFXAVRE-UHFFFAOYSA-N 0 0 429.492 3.379 50 30 IGEARN Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000012532714 527536800 /nfs/dbraw/zinc/53/68/00/527536800.db2.gz CBXUWMXIJCALHX-PKNBQFBNSA-N 0 0 445.435 3.464 50 30 IGEARN O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000012604843 527619602 /nfs/dbraw/zinc/61/96/02/527619602.db2.gz OJYPVKPHBZFCJP-JLHYYAGUSA-N 0 0 442.497 3.498 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000095536880 527671961 /nfs/dbraw/zinc/67/19/61/527671961.db2.gz PQKYWFSJUVZYOK-FQEVSTJZSA-N 0 0 432.436 3.460 50 30 IGEARN Cc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 ZINC000071889497 555725301 /nfs/dbraw/zinc/72/53/01/555725301.db2.gz UIWDMJZRXYSBBB-UHFFFAOYSA-N 0 0 441.539 3.468 50 30 IGEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C)cc1 ZINC000003646366 555943704 /nfs/dbraw/zinc/94/37/04/555943704.db2.gz AHORLBIVCZAJRA-SFHVURJKSA-N 0 0 429.476 3.047 50 30 IGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000006387887 556086310 /nfs/dbraw/zinc/08/63/10/556086310.db2.gz NDGPYSJOVJDMPQ-OEBVFIGYSA-N 0 0 439.541 3.075 50 30 IGEARN CCOC(=O)[C@]1(C)C(=NNc2ccc(Br)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000008426689 556169014 /nfs/dbraw/zinc/16/90/14/556169014.db2.gz OUMXCNAAIXNAJB-MCIDSYJDSA-N 0 0 444.285 3.155 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000008738417 556205045 /nfs/dbraw/zinc/20/50/45/556205045.db2.gz QQYZQMKUFKRPQC-NRFANRHFSA-N 0 0 441.480 3.333 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000008871797 556229959 /nfs/dbraw/zinc/22/99/59/556229959.db2.gz LZTVDMGWRAQXBZ-HXUWFJFHSA-N 0 0 441.915 3.036 50 30 IGEARN CCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000008921845 556233441 /nfs/dbraw/zinc/23/34/41/556233441.db2.gz CANRHKOBTYKTKM-YIEJHSOVSA-N 0 0 444.281 3.405 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1OC ZINC000009272702 556271398 /nfs/dbraw/zinc/27/13/98/556271398.db2.gz NGBQRMJIPGTMCU-IBGZPJMESA-N 0 0 431.872 3.318 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009380521 556287171 /nfs/dbraw/zinc/28/71/71/556287171.db2.gz XPJZTFHVEJZWEV-IBGZPJMESA-N 0 0 426.425 3.137 50 30 IGEARN O=C(CSc1nnc(NN=Cc2ccccc2)[nH]1)Nc1cccc(N2CCCC2=O)c1 ZINC000009695118 556306558 /nfs/dbraw/zinc/30/65/58/556306558.db2.gz RIMLGUBXWCOESI-LPYMAVHISA-N 0 0 435.513 3.108 50 30 IGEARN O=C(COC(=O)CC1CCCCC1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000028626978 556457283 /nfs/dbraw/zinc/45/72/83/556457283.db2.gz OMRKKUCCSLUHDX-UHFFFAOYSA-N 0 0 449.573 3.390 50 30 IGEARN CCc1cc(N2CCN(c3ccnc(N(C)C)n3)CC2)n2c3ccccc3nc2c1C#N ZINC000072292436 556501152 /nfs/dbraw/zinc/50/11/52/556501152.db2.gz UBBMMDQZYXYQHJ-UHFFFAOYSA-N 0 0 426.528 3.104 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000033834199 556568407 /nfs/dbraw/zinc/56/84/07/556568407.db2.gz SPZWUCJBIAZJLF-QHLBDZCJSA-N 0 0 442.468 3.079 50 30 IGEARN CCN1C(=O)[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000033629286 556615473 /nfs/dbraw/zinc/61/54/73/556615473.db2.gz CANRHKOBTYKTKM-WCMNTNLDSA-N 0 0 444.281 3.405 50 30 IGEARN C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000033708790 556623449 /nfs/dbraw/zinc/62/34/49/556623449.db2.gz ISFLBCJZVVEZLN-UHFFFAOYSA-N 0 0 446.536 3.483 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)cc(OC)c1 ZINC000016713499 556630485 /nfs/dbraw/zinc/63/04/85/556630485.db2.gz NYDQZLIHNIOGPJ-OAQYLSRUSA-N 0 0 441.480 3.327 50 30 IGEARN CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000017097363 556661672 /nfs/dbraw/zinc/66/16/72/556661672.db2.gz IHNQFOFLAAVGOK-VXLYETTFSA-N 0 0 431.283 3.308 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000011914288 556673856 /nfs/dbraw/zinc/67/38/56/556673856.db2.gz XXJXEZYAVZKITL-HKUYNNGSSA-N 0 0 445.924 3.414 50 30 IGEARN C=CCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc(OC)c1OC ZINC000024180111 556688412 /nfs/dbraw/zinc/68/84/12/556688412.db2.gz IMFPZZLRWYJHJU-UHFFFAOYSA-N 0 0 438.524 3.162 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccc(F)cc2)c(=O)c1C#N ZINC000033048832 556745236 /nfs/dbraw/zinc/74/52/36/556745236.db2.gz BFMCCRFDDKKDIF-UHFFFAOYSA-N 0 0 432.455 3.045 50 30 IGEARN N#Cc1c(SC[C@H](O)CN2CCOCC2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001438856 556797120 /nfs/dbraw/zinc/79/71/20/556797120.db2.gz RBNURHOYKWWJGR-GFCCVEGCSA-N 0 0 429.489 3.486 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019635756 556835084 /nfs/dbraw/zinc/83/50/84/556835084.db2.gz ZBOHYJTWBWRBEC-OEPMTFCVSA-N 0 0 442.468 3.161 50 30 IGEARN COc1ccc(OCc2ccc(/C=N/NS(=O)(=O)c3ccc(OC)c(OC)c3)o2)cc1 ZINC000019644481 556839153 /nfs/dbraw/zinc/83/91/53/556839153.db2.gz WCXWXXXKTDLIPT-LPYMAVHISA-N 0 0 446.481 3.197 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000019927937 556945864 /nfs/dbraw/zinc/94/58/64/556945864.db2.gz FWHRNIJERFTWQU-NRFANRHFSA-N 0 0 442.462 3.265 50 30 IGEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1 ZINC000019999086 556957417 /nfs/dbraw/zinc/95/74/17/556957417.db2.gz NLNXIPAQRPRLFK-FQEVSTJZSA-N 0 0 426.538 3.275 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020023692 556966158 /nfs/dbraw/zinc/96/61/58/556966158.db2.gz NBHOYWCFFLGPCO-HXUWFJFHSA-N 0 0 426.538 3.357 50 30 IGEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020064995 556978148 /nfs/dbraw/zinc/97/81/48/556978148.db2.gz UUFHKFRYLVNXBJ-FQEVSTJZSA-N 0 0 442.537 3.057 50 30 IGEARN O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccccn3)CC2)c1 ZINC000046022026 557021600 /nfs/dbraw/zinc/02/16/00/557021600.db2.gz HTPGADTYPPSYLO-UHFFFAOYSA-N 0 0 429.524 3.422 50 30 IGEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(F)c1)NCCN1CCOCC1 ZINC000046133878 557040363 /nfs/dbraw/zinc/04/03/63/557040363.db2.gz ZXEHBKGBHTYATQ-UHFFFAOYSA-N 0 0 434.899 3.018 50 30 IGEARN CC(=NNc1nnc(SCC(=O)NC2C3CC4CC(C3)CC2C4)[nH]1)c1ccccn1 ZINC000006854974 557136145 /nfs/dbraw/zinc/13/61/45/557136145.db2.gz HQDHNNCGYJORMA-ROTLSHHCSA-N 0 0 425.562 3.069 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009235979 557140338 /nfs/dbraw/zinc/14/03/38/557140338.db2.gz FYHOBGIQZUXQCQ-ICSRJNTNSA-N 0 0 438.436 3.361 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cccc(C)c1 ZINC000009263883 557185233 /nfs/dbraw/zinc/18/52/33/557185233.db2.gz HJLLHSUCUIKQJP-UHFFFAOYSA-N 0 0 448.552 3.361 50 30 IGEARN C#CCn1c2c(cccc2C)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000100893293 557198950 /nfs/dbraw/zinc/19/89/50/557198950.db2.gz HLBLGNDECCGDLS-FCQUAONHSA-N 0 0 441.578 3.416 50 30 IGEARN N#Cc1ccccc1NC(=O)CCSc1nnc(N2CCOCC2)n1Cc1ccccc1 ZINC000024900300 557204887 /nfs/dbraw/zinc/20/48/87/557204887.db2.gz UPKPHTGJWMQHKH-UHFFFAOYSA-N 0 0 448.552 3.156 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100975384 557209597 /nfs/dbraw/zinc/20/95/97/557209597.db2.gz MYVPJDXQLOMBHD-LRWZUSMTSA-N 0 0 449.529 3.172 50 30 IGEARN C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1C(C)C ZINC000018037226 557230975 /nfs/dbraw/zinc/23/09/75/557230975.db2.gz NTVNUHYITHCYCQ-YUIBMZAKSA-N 0 0 449.598 3.091 50 30 IGEARN COC(=O)c1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000018182007 557246584 /nfs/dbraw/zinc/24/65/84/557246584.db2.gz VNEJLCQYJZSXOV-INIZCTEOSA-N 0 0 429.432 3.343 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccc(F)c3)C2)cc1OC ZINC000018200699 557249376 /nfs/dbraw/zinc/24/93/76/557249376.db2.gz DYCIVBNLVWBJBW-QKKBWIMNSA-N 0 0 435.459 3.432 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(O)c3)C2)cc(OC)c1OC ZINC000018198276 557250102 /nfs/dbraw/zinc/25/01/02/557250102.db2.gz WMVSESVLZBCEHK-RCDICMHDSA-N 0 0 448.479 3.425 50 30 IGEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3nc(N)nn32)cc1 ZINC000018198960 557250761 /nfs/dbraw/zinc/25/07/61/557250761.db2.gz MAFAHPUQYNPURB-IVZQSRNASA-N 0 0 447.495 3.302 50 30 IGEARN NC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000100253492 557255942 /nfs/dbraw/zinc/25/59/42/557255942.db2.gz ZNSVGYQTWKGMAU-WIYWHXHYSA-N 0 0 437.521 3.334 50 30 IGEARN COC(=O)c1cn(-c2ccccc2/N=C/c2cccc([N+](=O)[O-])c2)cc(C(=O)OC)c1=O ZINC000100430975 557261162 /nfs/dbraw/zinc/26/11/62/557261162.db2.gz SCVYJAGNGABDDS-FOKLQQMPSA-N 0 0 435.392 3.070 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299235 557270481 /nfs/dbraw/zinc/27/04/81/557270481.db2.gz CTKMAAWMUCIHRG-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN CN(CC(=O)N[C@@H]1CCSc2ccc(Cl)cc21)S(=O)(=O)c1ccc(C#N)cc1 ZINC000024969955 557341618 /nfs/dbraw/zinc/34/16/18/557341618.db2.gz QDCNIJMEUWMUSL-QGZVFWFLSA-N 0 0 435.958 3.185 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102528339 557353983 /nfs/dbraw/zinc/35/39/83/557353983.db2.gz FBVWHDNWDWUEBX-MOBKVPTQSA-N 0 0 447.491 3.412 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000102598220 557357473 /nfs/dbraw/zinc/35/74/73/557357473.db2.gz HURABYDMRMGOGI-FZVFMAQTSA-N 0 0 432.542 3.450 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102698634 557365027 /nfs/dbraw/zinc/36/50/27/557365027.db2.gz ZQMMNNCIQGGVHX-MRJHHRETSA-N 0 0 441.480 3.171 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102735184 557372554 /nfs/dbraw/zinc/37/25/54/557372554.db2.gz RZOJPHISEJLLDP-XTNNDJGYSA-N 0 0 449.551 3.059 50 30 IGEARN COc1ccccc1N1/C(=N\C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000102712715 557374119 /nfs/dbraw/zinc/37/41/19/557374119.db2.gz CJZXTCPYFKOKRP-NSUIDEHESA-N 0 0 444.578 3.320 50 30 IGEARN N#Cc1ccsc1NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000023816231 557375948 /nfs/dbraw/zinc/37/59/48/557375948.db2.gz SNNUJBGOSICJAL-UHFFFAOYSA-N 0 0 429.855 3.448 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)n1 ZINC000102748531 557378933 /nfs/dbraw/zinc/37/89/33/557378933.db2.gz WYGAZFORSXUEEO-GHNGSUTGSA-N 0 0 449.338 3.384 50 30 IGEARN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000102739026 557380100 /nfs/dbraw/zinc/38/01/00/557380100.db2.gz QWTVPUYLAMMGJL-YDJIHCHBSA-N 0 0 448.479 3.061 50 30 IGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000102798341 557389038 /nfs/dbraw/zinc/38/90/38/557389038.db2.gz CMIRMBRHWMNWOL-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(S(=O)(=O)c2ccc(Cl)cc2)c1=N ZINC000100642372 557394424 /nfs/dbraw/zinc/39/44/24/557394424.db2.gz HPWVYCQXTWHNTM-UHFFFAOYSA-N 0 0 440.912 3.109 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000102896045 557406434 /nfs/dbraw/zinc/40/64/34/557406434.db2.gz ZLNHEOYMXPWMHO-UYTDBDHRSA-N 0 0 442.320 3.486 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1 ZINC000102878260 557407094 /nfs/dbraw/zinc/40/70/94/557407094.db2.gz XMRWTHNNENZMMC-MRJHHRETSA-N 0 0 440.927 3.402 50 30 IGEARN O=C(Nc1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100480204 557409629 /nfs/dbraw/zinc/40/96/29/557409629.db2.gz TXCCQETZKOADMT-GIDUJCDVSA-N 0 0 449.386 3.327 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102930208 557413973 /nfs/dbraw/zinc/41/39/73/557413973.db2.gz MLJQQXSZBFZWDP-MRJHHRETSA-N 0 0 441.480 3.089 50 30 IGEARN Cn1nc(C(=O)N2CC[C@]3(C2)Nc2cccnc2NC3=NC2CCCC2)c2ccccc21 ZINC000096310009 557776917 /nfs/dbraw/zinc/77/69/17/557776917.db2.gz ABHXVOVXUMLSAQ-XMMPIXPASA-N 0 0 429.528 3.432 50 30 IGEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1S(=O)(=O)N1CCOCC1 ZINC000000866133 557831953 /nfs/dbraw/zinc/83/19/53/557831953.db2.gz QJVHGLXMSGMOTP-UHFFFAOYSA-N 0 0 445.566 3.080 50 30 IGEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1/C=C1\C(=O)Oc2ccccc2C1=O ZINC000001636614 557832258 /nfs/dbraw/zinc/83/22/58/557832258.db2.gz DJFUFNNDOAUACG-FUVGAYRCSA-N 0 0 438.442 3.482 50 30 IGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C[C@@H](C)O1 ZINC000013785527 557836621 /nfs/dbraw/zinc/83/66/21/557836621.db2.gz CSGMGQHZWLTNJH-GGPKGHCWSA-N 0 0 429.524 3.209 50 30 IGEARN CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)c3ccc(C#N)cc3)nc2c1 ZINC000006498527 562946895 /nfs/dbraw/zinc/94/68/95/562946895.db2.gz DSMKNTXHXCZVJK-UHFFFAOYSA-N 0 0 428.539 3.488 50 30 IGEARN CC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000009283173 562968801 /nfs/dbraw/zinc/96/88/01/562968801.db2.gz FPTRDRAUTCYLTM-UHFFFAOYSA-N 0 0 443.525 3.076 50 30 IGEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1N=Cc1cccc(O)c1 ZINC000334158426 568750846 /nfs/dbraw/zinc/75/08/46/568750846.db2.gz NEYKJGZGJDYFLE-YGIPCTHZSA-N 0 0 443.488 3.369 50 30 IGEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC2)CC1 ZINC000032155525 568782135 /nfs/dbraw/zinc/78/21/35/568782135.db2.gz ZLSZIJSZRNGVKK-UHFFFAOYSA-N 0 0 435.549 3.420 50 30 IGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2c(OC)cc(OC)cc2OC)cc1 ZINC000016807937 568793151 /nfs/dbraw/zinc/79/31/51/568793151.db2.gz PRQOBRXJDONYOQ-CIAFOILYSA-N 0 0 429.502 3.236 50 30 IGEARN CCOc1cc(C#N)c(NC(=O)CSc2nc(C)cc3c2C(=O)OC3)cc1OCC ZINC000001428500 568794162 /nfs/dbraw/zinc/79/41/62/568794162.db2.gz MQBSSUPBZNIMAF-UHFFFAOYSA-N 0 0 427.482 3.460 50 30 IGEARN N#Cc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc1OCC(F)(F)F ZINC000084350222 568797239 /nfs/dbraw/zinc/79/72/39/568797239.db2.gz QHBRACHLUHDSQU-QRTARXTBSA-N 0 0 442.463 3.164 50 30 IGEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1 ZINC000006073510 568805680 /nfs/dbraw/zinc/80/56/80/568805680.db2.gz FSHFUAHOWAYNRG-OAHLLOKOSA-N 0 0 427.888 3.013 50 30 IGEARN C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000006798415 568807228 /nfs/dbraw/zinc/80/72/28/568807228.db2.gz PLJDFUCZEWAGKL-WJDWOHSUSA-N 0 0 439.265 3.436 50 30 IGEARN C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1 ZINC000016651945 568830024 /nfs/dbraw/zinc/83/00/24/568830024.db2.gz KDNWABVYNJYOBC-UHFFFAOYSA-N 0 0 448.566 3.247 50 30 IGEARN C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000630226 568832016 /nfs/dbraw/zinc/83/20/16/568832016.db2.gz KHHJFRQMIPBMPF-KBPBESRZSA-N 0 0 433.599 3.156 50 30 IGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)C1=O ZINC000001126522 568833130 /nfs/dbraw/zinc/83/31/30/568833130.db2.gz BGJXBYNCXRQKCK-NRFANRHFSA-N 0 0 446.297 3.460 50 30 IGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923927 568855476 /nfs/dbraw/zinc/85/54/76/568855476.db2.gz RLJTTZOMNZIKHP-RXVVDRJESA-N 0 0 442.468 3.281 50 30 IGEARN CSc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1[N+](=O)[O-] ZINC000015886987 568858253 /nfs/dbraw/zinc/85/82/53/568858253.db2.gz GCXQANLQOHNFTA-UHFFFAOYSA-N 0 0 434.499 3.040 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](C)O ZINC000169678074 568990603 /nfs/dbraw/zinc/99/06/03/568990603.db2.gz QSJAYEPDGWRSRI-IEBWSBKVSA-N 0 0 430.570 3.130 50 30 IGEARN N#Cc1ccc(-n2cnc(-c3nnc(SCC(=O)N4CCc5ccccc5C4)o3)c2)cc1 ZINC000065132326 569109787 /nfs/dbraw/zinc/10/97/87/569109787.db2.gz QIFQOHNXSWEFQL-UHFFFAOYSA-N 0 0 442.504 3.471 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nnc1-c1ccoc1C ZINC000014063818 569157722 /nfs/dbraw/zinc/15/77/22/569157722.db2.gz FEUPUKBJGKUFRW-UHFFFAOYSA-N 0 0 447.542 3.325 50 30 IGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3c(O)ccc4ccccc43)C2=O)cc1 ZINC000252617096 569197636 /nfs/dbraw/zinc/19/76/36/569197636.db2.gz KMEIVOPVFJBMTG-HXUWFJFHSA-N 0 0 448.504 3.478 50 30 IGEARN COc1ccc2c(c1)c(C)nc(=NC(N)=NC(=O)c1ccccc1)n2C(=O)c1ccccc1 ZINC000252623889 569202361 /nfs/dbraw/zinc/20/23/61/569202361.db2.gz PBQOSMMYLYCGOX-UHFFFAOYSA-N 0 0 439.475 3.098 50 30 IGEARN COc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1OC ZINC000252642909 569209456 /nfs/dbraw/zinc/20/94/56/569209456.db2.gz ZQVHIILDXCFAQY-UHFFFAOYSA-N 0 0 425.537 3.315 50 30 IGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1OCC ZINC000252677319 569210533 /nfs/dbraw/zinc/21/05/33/569210533.db2.gz YIWSSJKMGRVEAN-UHFFFAOYSA-N 0 0 441.491 3.379 50 30 IGEARN C=CC[C@]12C[C@H](OC1=O)[C@@H]1[C@H](CC=C3CC4(CC[C@@]31C)OCCO4)[C@@]2(O)C#COCC ZINC000005952653 569256627 /nfs/dbraw/zinc/25/66/27/569256627.db2.gz FWDFFUHSEYJMKM-HRLDPXPVSA-N 0 0 428.525 3.102 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002304942 569271733 /nfs/dbraw/zinc/27/17/33/569271733.db2.gz OFMHAPBANVYYCU-MNJKBJKMSA-N 0 0 430.529 3.273 50 30 IGEARN COc1ccc(C(=O)NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1 ZINC000027573077 569273821 /nfs/dbraw/zinc/27/38/21/569273821.db2.gz LJEYECFHVVJWGP-UHFFFAOYSA-N 0 0 448.500 3.311 50 30 IGEARN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1C#N ZINC000008861816 569291374 /nfs/dbraw/zinc/29/13/74/569291374.db2.gz CHHMHEBUGVNGEQ-UHFFFAOYSA-N 0 0 435.505 3.135 50 30 IGEARN Cc1ccccc1OCc1nc(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1 ZINC000027742900 569295366 /nfs/dbraw/zinc/29/53/66/569295366.db2.gz AXXAIEAMYOANSW-UHFFFAOYSA-N 0 0 432.480 3.485 50 30 IGEARN NS(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1 ZINC000009630750 569297414 /nfs/dbraw/zinc/29/74/14/569297414.db2.gz CSFZHAMBZRTEGA-YRNVUSSQSA-N 0 0 438.505 3.327 50 30 IGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(OC)c(OC)c2)c1=O ZINC000002424802 569302449 /nfs/dbraw/zinc/30/24/49/569302449.db2.gz BVXSTFUIGRVUPL-LGJNPRDNSA-N 0 0 440.463 3.380 50 30 IGEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(Cl)c2)c1=O ZINC000002426655 569302673 /nfs/dbraw/zinc/30/26/73/569302673.db2.gz BRZUBEFBSBDBEN-BRJLIKDPSA-N 0 0 432.871 3.476 50 30 IGEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2cccc(C#N)c2)cc1 ZINC000012980662 569305637 /nfs/dbraw/zinc/30/56/37/569305637.db2.gz DWQFPWZZBQNIGC-UHFFFAOYSA-N 0 0 435.505 3.396 50 30 IGEARN COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F ZINC000070665198 569315206 /nfs/dbraw/zinc/31/52/06/569315206.db2.gz QJKIDXTXZKTSLZ-JAZRYMALSA-N 0 0 444.499 3.454 50 30 IGEARN O=C(NCC(Cl)=C(Cl)Cl)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000328599290 569318137 /nfs/dbraw/zinc/31/81/37/569318137.db2.gz RHTHALLFVFRPMU-NSHDSACASA-N 0 0 427.737 3.334 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000020065566 569333145 /nfs/dbraw/zinc/33/31/45/569333145.db2.gz ZHXHAEMJOUEVBO-FQEVSTJZSA-N 0 0 444.890 3.390 50 30 IGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020309178 569359647 /nfs/dbraw/zinc/35/96/47/569359647.db2.gz VNOGWAOUDNBPIH-SFHVURJKSA-N 0 0 445.859 3.094 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)c([O-])c1 ZINC000020309702 569359763 /nfs/dbraw/zinc/35/97/63/569359763.db2.gz OFWFQBGUTVTLLK-FQEVSTJZSA-N 0 0 428.460 3.070 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(F)c2)c([O-])c1 ZINC000020309755 569359785 /nfs/dbraw/zinc/35/97/85/569359785.db2.gz JBUPLMLKROEQCH-HXUWFJFHSA-N 0 0 428.460 3.070 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccs1 ZINC000020310189 569360051 /nfs/dbraw/zinc/36/00/51/569360051.db2.gz LQNZGFSFKSGTPK-IBGZPJMESA-N 0 0 430.526 3.382 50 30 IGEARN CCCc1nc(N2CCN(CC(=O)Nc3cccc(OC)c3)CC2)c(C#N)c2c1CCC2 ZINC000095346272 569361544 /nfs/dbraw/zinc/36/15/44/569361544.db2.gz ISHUUQBDZKJATC-UHFFFAOYSA-N 0 0 433.556 3.164 50 30 IGEARN COc1ccc(OC)c(-c2cc(C(=O)N3CCC(Oc4ncccc4C#N)CC3)[nH]n2)c1 ZINC000096119263 569384629 /nfs/dbraw/zinc/38/46/29/569384629.db2.gz NABJRNBSKNKRIO-UHFFFAOYSA-N 0 0 433.468 3.044 50 30 IGEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3c(I)cnn3C)sc2C1 ZINC000002781003 569421069 /nfs/dbraw/zinc/42/10/69/569421069.db2.gz IOLNXFPEHRELTI-QMMMGPOBSA-N 0 0 426.283 3.335 50 30 IGEARN N#CCSc1nc2ccccc2c(=O)n1NC(=O)COc1ccc(Cl)cc1Cl ZINC000002971558 569433487 /nfs/dbraw/zinc/43/34/87/569433487.db2.gz WWMXWESWTPSRDQ-UHFFFAOYSA-N 0 0 435.292 3.468 50 30 IGEARN Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)cc1C ZINC000057491268 569437318 /nfs/dbraw/zinc/43/73/18/569437318.db2.gz PCMBSCICCSFVDU-UHFFFAOYSA-N 0 0 430.489 3.341 50 30 IGEARN N#Cc1cccc(NC(=O)Cn2c3ccsc3c(=O)n(-c3ccc(Cl)cc3)c2=O)c1 ZINC000057491979 569437403 /nfs/dbraw/zinc/43/74/03/569437403.db2.gz QDAMKFQDPMGPEF-UHFFFAOYSA-N 0 0 436.880 3.378 50 30 IGEARN COc1ccccc1N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)CC1 ZINC000058166998 569449148 /nfs/dbraw/zinc/44/91/48/569449148.db2.gz ZKNNSRBMCWOWQA-UHFFFAOYSA-N 0 0 447.539 3.387 50 30 IGEARN C=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)c1 ZINC000003492182 569452584 /nfs/dbraw/zinc/45/25/84/569452584.db2.gz BEEHMAZTZKUBGD-UHFFFAOYSA-N 0 0 448.928 3.180 50 30 IGEARN CCOc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1OC ZINC000008694779 569470160 /nfs/dbraw/zinc/47/01/60/569470160.db2.gz LEATVKGSTUNPLA-LFVJCYFKSA-N 0 0 449.515 3.305 50 30 IGEARN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c(OC)c1OC ZINC000008856669 569479767 /nfs/dbraw/zinc/47/97/67/569479767.db2.gz JCXMNHQXNHEWDP-VQHVLOKHSA-N 0 0 443.496 3.304 50 30 IGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1 ZINC000008858584 569479874 /nfs/dbraw/zinc/47/98/74/569479874.db2.gz MQQVHNALICZNRR-FQEVSTJZSA-N 0 0 442.537 3.057 50 30 IGEARN Oc1ccc2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 ZINC000008872386 569480924 /nfs/dbraw/zinc/48/09/24/569480924.db2.gz DAJYFGYDOPYZLC-LFVJCYFKSA-N 0 0 433.516 3.003 50 30 IGEARN N#Cc1cnn2c1[nH]c(CSc1nc3ccccc3c(=O)n1-c1ccccc1)cc2=O ZINC000040114189 569489067 /nfs/dbraw/zinc/48/90/67/569489067.db2.gz AXOHHBNKXXADLT-UHFFFAOYSA-N 0 0 426.461 3.298 50 30 IGEARN N#Cc1ccc(CN(CC(F)(F)F)C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1 ZINC000040152016 569493338 /nfs/dbraw/zinc/49/33/38/569493338.db2.gz KFUIQPVQLDCIFZ-UHFFFAOYSA-N 0 0 441.431 3.140 50 30 IGEARN Cc1oc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 ZINC000040287891 569498356 /nfs/dbraw/zinc/49/83/56/569498356.db2.gz IGDJXIKJYGNVDT-AWEZNQCLSA-N 0 0 442.497 3.309 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000009059027 569499352 /nfs/dbraw/zinc/49/93/52/569499352.db2.gz XSALPOSTKRJCBU-BZHIBMDNSA-N 0 0 434.970 3.180 50 30 IGEARN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3cc(Br)ccc3OC)C2=O)cc1 ZINC000245264353 569501709 /nfs/dbraw/zinc/50/17/09/569501709.db2.gz CXELKFASCALHDN-LJQANCHMSA-N 0 0 432.274 3.267 50 30 IGEARN COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](CC(C)C)N1C(=O)c3ccccc3C1=O)NCC2 ZINC000009129199 569505622 /nfs/dbraw/zinc/50/56/22/569505622.db2.gz BHMZAONNAHJCSP-URBQWANRSA-N 0 0 448.519 3.470 50 30 IGEARN COc1ccc(/C=C2\Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)c(OC)c1 ZINC000009234061 569513909 /nfs/dbraw/zinc/51/39/09/569513909.db2.gz DXYVEYQOLJEIOH-NDENLUEZSA-N 0 0 425.437 3.459 50 30 IGEARN CC(=O)Nc1sc2c(c1C(=O)OCc1nc3ccccc3c(=O)n1CC#N)CCCC2 ZINC000009282817 569518725 /nfs/dbraw/zinc/51/87/25/569518725.db2.gz WJRUAWVQWNGRLH-UHFFFAOYSA-N 0 0 436.493 3.176 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc(Cl)cc1 ZINC000009306591 569521332 /nfs/dbraw/zinc/52/13/32/569521332.db2.gz FKTBSPVQLUFBFL-FWRKBDRZSA-N 0 0 434.970 3.293 50 30 IGEARN COc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OC)c1 ZINC000009310440 569521801 /nfs/dbraw/zinc/52/18/01/569521801.db2.gz YADHOBOZDRJUIF-JJIBRWJFSA-N 0 0 439.564 3.340 50 30 IGEARN N#CCCNC(=O)COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000009334374 569523244 /nfs/dbraw/zinc/52/32/44/569523244.db2.gz UXIQMEPHWXADMM-UHFFFAOYSA-N 0 0 442.928 3.403 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009353883 569524953 /nfs/dbraw/zinc/52/49/53/569524953.db2.gz XCDHVEINFQISHX-ZHHPLPSFSA-N 0 0 446.503 3.495 50 30 IGEARN COc1cc(C2=NO[C@@]3(c4ccccc4NC3=O)[C@H]2C(=O)c2ccco2)ccc1OCC#N ZINC000009410192 569531271 /nfs/dbraw/zinc/53/12/71/569531271.db2.gz SOHPKHMUQRBOQR-YKSBVNFPSA-N 0 0 443.415 3.272 50 30 IGEARN Cc1ccc(-c2nnc(-c3ccc(C(=O)NCCCc4[nH]nc(N)c4C#N)cc3)o2)cc1 ZINC000009466889 569538285 /nfs/dbraw/zinc/53/82/85/569538285.db2.gz VSVXSYBQICDZGZ-UHFFFAOYSA-N 0 0 427.468 3.252 50 30 IGEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCC)c(O)c2c1 ZINC000009495297 569540979 /nfs/dbraw/zinc/54/09/79/569540979.db2.gz YRYUHUCWRAQETN-UHFFFAOYSA-N 0 0 439.537 3.439 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000009510443 569542773 /nfs/dbraw/zinc/54/27/73/569542773.db2.gz JUCAMDKLPFKXHE-NHWLHPCLSA-N 0 0 426.972 3.246 50 30 IGEARN CCOc1ccc(N(Cc2ccccc2C#N)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009530083 569544973 /nfs/dbraw/zinc/54/49/73/569544973.db2.gz QKUXOGMBUQZQTF-PMACEKPBSA-N 0 0 427.551 3.232 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCOC ZINC000009556977 569546835 /nfs/dbraw/zinc/54/68/35/569546835.db2.gz VVROYQCSKGVOGZ-SANMLTNESA-N 0 0 446.503 3.297 50 30 IGEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCOC ZINC000009556957 569546856 /nfs/dbraw/zinc/54/68/56/569546856.db2.gz CLRUTHLCACBBNM-VWLOTQADSA-N 0 0 434.492 3.131 50 30 IGEARN CN(c1ccc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)cc1)S(C)(=O)=O ZINC000009670375 569558270 /nfs/dbraw/zinc/55/82/70/569558270.db2.gz VJESPGCIVLWBHT-UHFFFAOYSA-N 0 0 442.522 3.095 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(O)c(CC)cc34)cc2C1=O ZINC000009702211 569561329 /nfs/dbraw/zinc/56/13/29/569561329.db2.gz JAVTXAQGNOCBFN-UHFFFAOYSA-N 0 0 433.416 3.200 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1C ZINC000009987777 569576802 /nfs/dbraw/zinc/57/68/02/569576802.db2.gz BOXPWRUMGSLJCI-UHFFFAOYSA-N 0 0 440.521 3.149 50 30 IGEARN CCCc1nc(N2CCN(CC(=O)Nc3ccc(C(C)=O)cc3)CC2)c(C#N)c2c1CCC2 ZINC000009410642 132316138 /nfs/dbraw/zinc/31/61/38/132316138.db2.gz FOTFQBXOQLMSOD-UHFFFAOYSA-N 0 0 445.567 3.358 50 30 IGEARN C#CCN(Cc1ccco1)Cc1nc2c(C)cccc2c(N2CCCN(C(C)=O)CC2)n1 ZINC000299785725 518261818 /nfs/dbraw/zinc/26/18/18/518261818.db2.gz LWXHYCAHFCEJQV-UHFFFAOYSA-N 0 0 431.540 3.225 50 30 IGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1 ZINC000065365202 518328527 /nfs/dbraw/zinc/32/85/27/518328527.db2.gz FZNWOGBVROEUKN-IBGZPJMESA-N 0 0 428.496 3.057 50 30 IGEARN C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000058434491 518345328 /nfs/dbraw/zinc/34/53/28/518345328.db2.gz LKNOPJQBIYADRG-UHFFFAOYSA-N 0 0 436.537 3.466 50 30 IGEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cnn(-c4ccccc4)c3)CC2)C1=O ZINC000011782464 518602530 /nfs/dbraw/zinc/60/25/30/518602530.db2.gz YRUKSZJUTKHYCV-XMMPIXPASA-N 0 0 435.528 3.001 50 30 IGEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(CC(=O)OC)CC3)c(=O)oc2c1 ZINC000072325492 518614389 /nfs/dbraw/zinc/61/43/89/518614389.db2.gz CWKHQXRUDFOPNJ-UHFFFAOYSA-N 0 0 427.497 3.401 50 30 IGEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCN(C)CC4)c3)c(=O)c2c1 ZINC000020718111 518617589 /nfs/dbraw/zinc/61/75/89/518617589.db2.gz NJTOZSQWBDTNQS-UHFFFAOYSA-N 0 0 432.524 3.037 50 30 IGEARN C=CCC[C@H](O)CN(C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1 ZINC000036207756 518720715 /nfs/dbraw/zinc/72/07/15/518720715.db2.gz SUTXJNXPNSFBHV-HNNXBMFYSA-N 0 0 429.542 3.428 50 30 IGEARN C=CCN(CC(=O)OCC)C(=O)Cc1cc(OCC)c(OCC)cc1Br ZINC000095381765 518759252 /nfs/dbraw/zinc/75/92/52/518759252.db2.gz XTOSAPCDBHTDJL-UHFFFAOYSA-N 0 0 428.323 3.367 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3ccc(OC)cc3)[C@H]2C1=O ZINC000101232464 518847085 /nfs/dbraw/zinc/84/70/85/518847085.db2.gz ZLOWCUJLNZQMBH-CWBXHPNXSA-N 0 0 428.488 3.339 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@H]3[C@H]2C1=O ZINC000013692778 518847282 /nfs/dbraw/zinc/84/72/82/518847282.db2.gz MDZHGXRGYUZIAU-BSDSXHPESA-N 0 0 443.341 3.436 50 30 IGEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@@H](c2cc(OC)ccc2OC)NC1=O ZINC000035834642 518855693 /nfs/dbraw/zinc/85/56/93/518855693.db2.gz DCWAMTBSDLUSHK-JOCHJYFZSA-N 0 0 437.471 3.392 50 30 IGEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000021712988 518918748 /nfs/dbraw/zinc/91/87/48/518918748.db2.gz FUXQADDYUPQZNO-NRFANRHFSA-N 0 0 441.553 3.011 50 30 IGEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)C1 ZINC000009234042 518929930 /nfs/dbraw/zinc/92/99/30/518929930.db2.gz DLELIECLGFUSOE-INIZCTEOSA-N 0 0 441.915 3.321 50 30 IGEARN C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CC(C)C)CCCC4)CC1 ZINC000012409615 518948234 /nfs/dbraw/zinc/94/82/34/518948234.db2.gz FEBARZCJAOCOHF-UHFFFAOYSA-N 0 0 445.658 3.175 50 30 IGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2ccc(F)cc2F)c1=O ZINC000037279791 519155800 /nfs/dbraw/zinc/15/58/00/519155800.db2.gz ALFOBQSCZKZRNX-UHFFFAOYSA-N 0 0 430.361 3.140 50 30 IGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccccc2OC)n(C)c1=O ZINC000009713289 519156751 /nfs/dbraw/zinc/15/67/51/519156751.db2.gz DGXREFQAFDMGMH-UHFFFAOYSA-N 0 0 427.464 3.000 50 30 IGEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000009091883 519158979 /nfs/dbraw/zinc/15/89/79/519158979.db2.gz LYIWRVITTXGCKX-UHFFFAOYSA-N 0 0 426.885 3.381 50 30 IGEARN C=CCn1c(C(=O)NCc2ccccc2OCC)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561500 519166934 /nfs/dbraw/zinc/16/69/34/519166934.db2.gz QGJQLZULVKBDLA-UHFFFAOYSA-N 0 0 441.553 3.406 50 30 IGEARN C=CCn1c(C(=O)NCc2cccc(OC)c2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561472 519167037 /nfs/dbraw/zinc/16/70/37/519167037.db2.gz PODPXKJHWKCAKW-UHFFFAOYSA-N 0 0 427.526 3.016 50 30 IGEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000009562532 519194098 /nfs/dbraw/zinc/19/40/98/519194098.db2.gz YMBXZJAUKMFGFY-UHFFFAOYSA-N 0 0 428.539 3.254 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012801133 519251866 /nfs/dbraw/zinc/25/18/66/519251866.db2.gz ZSVYIWRIQMZNNZ-QWHCGFSZSA-N 0 0 440.978 3.139 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012801127 519257887 /nfs/dbraw/zinc/25/78/87/519257887.db2.gz ZSVYIWRIQMZNNZ-CHWSQXEVSA-N 0 0 440.978 3.139 50 30 IGEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000022068797 519829000 /nfs/dbraw/zinc/82/90/00/519829000.db2.gz UZVPWFHMJWHVBH-BLVKFPJESA-N 0 0 433.306 3.439 50 30 IGEARN CCOCCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000013135131 519900797 /nfs/dbraw/zinc/90/07/97/519900797.db2.gz JBEYVENYABCJIJ-UHFFFAOYSA-N 0 0 428.558 3.258 50 30 IGEARN CCOC(=O)c1c(NC(=O)COC(C)=O)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023312232 521408200 /nfs/dbraw/zinc/40/82/00/521408200.db2.gz CHHLTWAUUZVSMN-QFIPXVFZSA-N 0 0 426.494 3.377 50 30 IGEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1 ZINC000013153543 521463627 /nfs/dbraw/zinc/46/36/27/521463627.db2.gz FCJYLVGFQLVFCN-ZSMQMEODSA-N 0 0 439.537 3.174 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1 ZINC000012468675 521464068 /nfs/dbraw/zinc/46/40/68/521464068.db2.gz RRLYQZQSBSCDSD-VWOFGYOZSA-N 0 0 439.537 3.303 50 30 IGEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3ccc(Br)cc3)nc2c1 ZINC000102901002 521691028 /nfs/dbraw/zinc/69/10/28/521691028.db2.gz OODJKOUSRRPYQV-GDNBJRDFSA-N 0 0 436.283 3.340 50 30 IGEARN CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)c1 ZINC000012983893 522301629 /nfs/dbraw/zinc/30/16/29/522301629.db2.gz YHFHTTMNAXBCDM-UHFFFAOYSA-N 0 0 448.500 3.033 50 30 IGEARN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013058308 522432052 /nfs/dbraw/zinc/43/20/52/522432052.db2.gz ZLHNYIYYZFGWLD-OAHLLOKOSA-N 0 0 435.571 3.472 50 30 IGEARN COC(=O)C(C(=O)CSc1nnc(-c2ccccc2OC)o1)=C1Nc2ccccc2N1 ZINC000021120335 522744494 /nfs/dbraw/zinc/74/44/94/522744494.db2.gz UBZHFMFTHLPUAQ-UHFFFAOYSA-N 0 0 438.465 3.329 50 30 IGEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccnc3)C2)cc(OC)c1OC ZINC000018198210 522958509 /nfs/dbraw/zinc/95/85/09/522958509.db2.gz ZMOCWUBOVWDSRZ-SPLOXXLWSA-N 0 0 433.468 3.115 50 30 IGEARN COc1ccc(/C=N/N=C2/NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)c(OC)c1 ZINC000012320964 523439865 /nfs/dbraw/zinc/43/98/65/523439865.db2.gz XFXXUAPNSKVLNE-AZOJZBKBSA-N 0 0 427.482 3.315 50 30 IGEARN CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)cc1 ZINC000009665060 523965564 /nfs/dbraw/zinc/96/55/64/523965564.db2.gz ILGCMNRPGFXAKE-MRXNPFEDSA-N 0 0 425.872 3.309 50 30 IGEARN Cc1cc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000040066864 524196671 /nfs/dbraw/zinc/19/66/71/524196671.db2.gz VDZMRKPBFCIRIX-BXKMTCNYSA-N 0 0 439.512 3.465 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1 ZINC000013687993 524297445 /nfs/dbraw/zinc/29/74/45/524297445.db2.gz YVKNJUDRXZEDRV-FQEVSTJZSA-N 0 0 436.443 3.094 50 30 IGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccnc4ccccc34)C2=O)cc1 ZINC000018118998 524392338 /nfs/dbraw/zinc/39/23/38/524392338.db2.gz RVISYDCWEFTQPC-HUHXJTTESA-N 0 0 433.493 3.167 50 30 aggregator IGEARN COc1ccccc1CCN1C(=O)[C@@](NC(C)=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000009187588 524410156 /nfs/dbraw/zinc/41/01/56/524410156.db2.gz JMGPQLXNBCSIBP-OAQYLSRUSA-N 0 0 438.446 3.160 50 30 IGEARN Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N(C)CCC#N)[C@H]2c2cccs2)cc1 ZINC000021867097 524922646 /nfs/dbraw/zinc/92/26/46/524922646.db2.gz UZTIBKMOXJAIMK-UWJYYQICSA-N 0 0 425.510 3.066 50 30 IGEARN Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)N(C)CCC#N)[C@H]2c2cccs2)cc1 ZINC000021867093 524922922 /nfs/dbraw/zinc/92/29/22/524922922.db2.gz UZTIBKMOXJAIMK-UTKZUKDTSA-N 0 0 425.510 3.066 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000102674481 524974121 /nfs/dbraw/zinc/97/41/21/524974121.db2.gz MEZILQQFCOEEBK-MFNABZLCSA-N 0 0 444.491 3.114 50 30 IGEARN C[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccccc1F ZINC000013031440 525412380 /nfs/dbraw/zinc/41/23/80/525412380.db2.gz PKTVXPSZRKJGMV-MRXNPFEDSA-N 0 0 446.548 3.366 50 30 IGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000013110727 525515641 /nfs/dbraw/zinc/51/56/41/525515641.db2.gz XVROKXSANWHAFJ-OPAMFIHVSA-N 0 0 444.491 3.270 50 30 IGEARN CSc1cccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000021522249 526136533 /nfs/dbraw/zinc/13/65/33/526136533.db2.gz MLXGLWVIRKDRJL-IRXDYDNUSA-N 0 0 433.580 3.150 50 30 IGEARN CSc1nc(C2CC2)cc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1C#N ZINC000012797227 526212748 /nfs/dbraw/zinc/21/27/48/526212748.db2.gz CDGKHURBVMZOQN-GOSISDBHSA-N 0 0 428.583 3.417 50 30 IGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000013554793 526605733 /nfs/dbraw/zinc/60/57/33/526605733.db2.gz FEDYFLLBGGSUMK-NCUQJHPUSA-N 0 0 432.542 3.056 50 30 IGEARN N#Cc1ccc(CN2CCN(CC(=O)NCCc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000022786183 526613392 /nfs/dbraw/zinc/61/33/92/526613392.db2.gz UPVUWJSXIRTAAF-UHFFFAOYSA-N 0 0 431.367 3.342 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 ZINC000018208665 526641661 /nfs/dbraw/zinc/64/16/61/526641661.db2.gz CGARAMBSXQSBIU-HXUWFJFHSA-N 0 0 438.505 3.405 50 30 IGEARN Cn1c2nc(N=NC=CCc3ccccc3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000008809485 527120047 /nfs/dbraw/zinc/12/00/47/527120047.db2.gz DCFBZCZBUVNWLJ-FKORGFIESA-N 0 0 434.887 3.236 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(Cl)c2c(c1)OCCCO2 ZINC000036442641 527369936 /nfs/dbraw/zinc/36/99/36/527369936.db2.gz NYKZSTXSXGFZDV-UHFFFAOYSA-N 0 0 449.916 3.224 50 30 IGEARN O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1cccc([N+](=O)[O-])c1 ZINC000020486246 527383055 /nfs/dbraw/zinc/38/30/55/527383055.db2.gz PNGDSFQPEKCXAN-UHFFFAOYSA-N 0 0 445.482 3.224 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000090530616 527672414 /nfs/dbraw/zinc/67/24/14/527672414.db2.gz LFSZLDJSHWDDDA-QFIPXVFZSA-N 0 0 445.475 3.323 50 30 IGEARN O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(F)cc1 ZINC000001197783 555677361 /nfs/dbraw/zinc/67/73/61/555677361.db2.gz JOXRFMWMBFMTGB-OEAKJJBVSA-N 0 0 427.457 3.156 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000006239972 556082061 /nfs/dbraw/zinc/08/20/61/556082061.db2.gz VYEHWHLDMJDOPU-KRWDZBQOSA-N 0 0 432.270 3.028 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3C)C2)[C@]12c1ccccc1NC2=O ZINC000006545793 556093902 /nfs/dbraw/zinc/09/39/02/556093902.db2.gz AIEFIJJVTZQOCU-PVPMGCCUSA-N 0 0 444.487 3.349 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002587672 556113824 /nfs/dbraw/zinc/11/38/24/556113824.db2.gz YDDMUMJMVIGXOP-LUDQZLGDSA-N 0 0 434.492 3.104 50 30 IGEARN COc1cc(Br)cc(CN=Nc2nnc3c4ccccc4n(C)c3n2)c1O ZINC000008781164 556214667 /nfs/dbraw/zinc/21/46/67/556214667.db2.gz PDNZSBYBBZDAFI-AWQFTUOYSA-N 0 0 427.262 3.439 50 30 IGEARN O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000013958231 556345606 /nfs/dbraw/zinc/34/56/06/556345606.db2.gz FZSFNUNWCJYNLH-CYBMUJFWSA-N 0 0 436.715 3.240 50 30 IGEARN N#Cc1c(COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cn2ccccc12 ZINC000032871681 556468838 /nfs/dbraw/zinc/46/88/38/556468838.db2.gz GFGYJFYNATXQCB-UHFFFAOYSA-N 0 0 435.461 3.239 50 30 IGEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000033834221 556568379 /nfs/dbraw/zinc/56/83/79/556568379.db2.gz LWPJFHKWOYSMKW-NGVQZCTJSA-N 0 0 427.497 3.347 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000033936476 556569949 /nfs/dbraw/zinc/56/99/49/556569949.db2.gz GORDACQYQHJFRY-CFSSXQINSA-N 0 0 427.497 3.261 50 30 IGEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3ncnn32)cc1 ZINC000016971203 556651797 /nfs/dbraw/zinc/65/17/97/556651797.db2.gz IOIKTVYVANCMGK-JTSKRJEESA-N 0 0 430.464 3.489 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000011914611 556673901 /nfs/dbraw/zinc/67/39/01/556673901.db2.gz MZEXGXQXOKDFSS-NRFANRHFSA-N 0 0 425.481 3.301 50 30 IGEARN COC1(OC)[C@H](/C=C\c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000017241778 556673957 /nfs/dbraw/zinc/67/39/57/556673957.db2.gz UHQVHKNFNDMQKB-DBAVXQNWSA-N 0 0 443.521 3.044 50 30 IGEARN CCOc1ccc(-n2c(O)cc(SC(N)=NN=Cc3ccnc4ccccc34)c2O)cc1 ZINC000004679465 556873893 /nfs/dbraw/zinc/87/38/93/556873893.db2.gz SABKBXSAUVSONV-RAQUAXEKSA-N 0 0 447.520 3.347 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019902889 556942290 /nfs/dbraw/zinc/94/22/90/556942290.db2.gz WVWYZYYZGZWVCK-JOCHJYFZSA-N 0 0 438.499 3.435 50 30 IGEARN C[C@H](OC(=O)c1cccc(I)c1)C(=O)NC1(C#N)CCCCC1 ZINC000010716332 557020613 /nfs/dbraw/zinc/02/06/13/557020613.db2.gz FWAVJBBGQAHLSZ-LBPRGKRZSA-N 0 0 426.254 3.179 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000046130421 557039827 /nfs/dbraw/zinc/03/98/27/557039827.db2.gz QHDYLWRXHSDCFD-SFHVURJKSA-N 0 0 427.501 3.398 50 30 IGEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(Cl)cc1)NCCN1CCOCC1 ZINC000046134911 557041625 /nfs/dbraw/zinc/04/16/25/557041625.db2.gz ATWAKLHAWOCHNZ-UHFFFAOYSA-N 0 0 430.936 3.187 50 30 IGEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCO3)ccc1C ZINC000046133008 557042978 /nfs/dbraw/zinc/04/29/78/557042978.db2.gz KZHDFLANYZQBQW-GOSISDBHSA-N 0 0 438.484 3.059 50 30 IGEARN COCCCN1CCS(=O)(=O)c2c(Cl)c(F)nc(Oc3ccc(C#N)cc3)c21 ZINC000024615189 557045628 /nfs/dbraw/zinc/04/56/28/557045628.db2.gz FJHXMZJWDIRUNJ-UHFFFAOYSA-N 0 0 425.869 3.168 50 30 IGEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)c1ccccc1 ZINC000585152480 557112973 /nfs/dbraw/zinc/11/29/73/557112973.db2.gz NJDWOJNNQXSLMX-PRCCBDEESA-N 0 0 444.495 3.070 50 30 IGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000101219127 557120383 /nfs/dbraw/zinc/12/03/83/557120383.db2.gz QOGIVONODYDXGI-QCLNCQLRSA-N 0 0 443.550 3.199 50 30 IGEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(Cl)cc1Cl ZINC000100875567 557197373 /nfs/dbraw/zinc/19/73/73/557197373.db2.gz WDEWSNGURDGQGM-FXBPSFAMSA-N 0 0 440.333 3.031 50 30 IGEARN N#Cc1ccccc1NC(=O)CCSc1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000024900058 557204903 /nfs/dbraw/zinc/20/49/03/557204903.db2.gz OKUBUYGKYXTGEO-UHFFFAOYSA-N 0 0 434.525 3.096 50 30 IGEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100973442 557206792 /nfs/dbraw/zinc/20/67/92/557206792.db2.gz CDNMBYXOLVPFLA-UMWYYCSLSA-N 0 0 432.523 3.385 50 30 IGEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100973128 557206813 /nfs/dbraw/zinc/20/68/13/557206813.db2.gz VJPJYPMQIVRBAQ-AOMYARPXSA-N 0 0 437.568 3.094 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(O)c3)C2)cc(OC)c1OC ZINC000018198279 557250026 /nfs/dbraw/zinc/25/00/26/557250026.db2.gz WMVSESVLZBCEHK-FPTDNZKUSA-N 0 0 448.479 3.425 50 30 IGEARN N=C(NN=Cc1ccccc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100445288 557261742 /nfs/dbraw/zinc/26/17/42/557261742.db2.gz XYDIOVYPOLHARC-FPQGOQEYSA-N 0 0 431.315 3.373 50 30 IGEARN CC1(C)CC2=C(Sc3ccccc3N2)C(O)=C1C(=O)C(=O)Nc1ccccc1C(N)=O ZINC000100721855 557271356 /nfs/dbraw/zinc/27/13/56/557271356.db2.gz OGEBRZPEHYQMBC-KRWDZBQOSA-N 0 0 435.505 3.338 50 30 IGEARN CCOc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCN1CCOCC1 ZINC000046133529 557285352 /nfs/dbraw/zinc/28/53/52/557285352.db2.gz RERLBFNLNBSYOF-UHFFFAOYSA-N 0 0 430.936 3.269 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101928188 557306591 /nfs/dbraw/zinc/30/65/91/557306591.db2.gz KLVMPUVAAIWNCB-YDJIHCHBSA-N 0 0 440.452 3.450 50 30 IGEARN COC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000103410390 557314926 /nfs/dbraw/zinc/31/49/26/557314926.db2.gz SGMJPYSYBPWYNT-LZYBPNLTSA-N 0 0 426.406 3.477 50 30 IGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000002890725 557326740 /nfs/dbraw/zinc/32/67/40/557326740.db2.gz QSFVAVFFYAQEDZ-QGZVFWFLSA-N 0 0 429.542 3.012 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102537760 557346004 /nfs/dbraw/zinc/34/60/04/557346004.db2.gz FRCMVUZWKNADHU-NHFXJNLRSA-N 0 0 440.452 3.370 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102508364 557349037 /nfs/dbraw/zinc/34/90/37/557349037.db2.gz JJLOGVLMDFNQAE-GHNGSUTGSA-N 0 0 438.465 3.365 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102711953 557374041 /nfs/dbraw/zinc/37/40/41/557374041.db2.gz YIVKTDFKESXFNS-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1 ZINC000102737630 557379918 /nfs/dbraw/zinc/37/99/18/557379918.db2.gz FMWBPPZOGREPTM-WOOAAIBNSA-N 0 0 425.416 3.136 50 30 IGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C[C@@H](C)O1 ZINC000011691968 557385650 /nfs/dbraw/zinc/38/56/50/557385650.db2.gz SZHYPULPFJGEHA-STXHMFSFSA-N 0 0 440.500 3.421 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102799625 557389869 /nfs/dbraw/zinc/38/98/69/557389869.db2.gz KCDIHAAEUWWOHN-JXQDGVRSSA-N 0 0 438.436 3.204 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102799621 557389878 /nfs/dbraw/zinc/38/98/78/557389878.db2.gz KCDIHAAEUWWOHN-CEKHLOFYSA-N 0 0 438.436 3.204 50 30 IGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 ZINC000013858204 557391483 /nfs/dbraw/zinc/39/14/83/557391483.db2.gz MOYRFUKUHKRHPB-UHFFFAOYSA-N 0 0 441.553 3.338 50 30 IGEARN CCN1C(=O)[C@@H]([C@@H](O)c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000100289814 557398027 /nfs/dbraw/zinc/39/80/27/557398027.db2.gz CWFZYOJXNPBBSO-OEUUXRTASA-N 0 0 444.509 3.175 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102867002 557404788 /nfs/dbraw/zinc/40/47/88/557404788.db2.gz DHIPGHSQGIAZDJ-MRJHHRETSA-N 0 0 441.480 3.256 50 30 IGEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccnc4ccccc34)C2=O)cc1 ZINC000100501183 557411326 /nfs/dbraw/zinc/41/13/26/557411326.db2.gz RVISYDCWEFTQPC-KTCKORJGSA-N 0 0 433.493 3.167 50 30 aggregator IGEARN N#Cc1c(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)sc2c1CCC2 ZINC000061112021 557413367 /nfs/dbraw/zinc/41/33/67/557413367.db2.gz UXSQZIHVAPXBEW-UHFFFAOYSA-N 0 0 439.356 3.424 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccncc1 ZINC000103029645 557416615 /nfs/dbraw/zinc/41/66/15/557416615.db2.gz LYSAZYLDALIYIT-ICLZECGLSA-N 0 0 438.462 3.467 50 30 IGEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3cccc(Br)c3)nc2c1 ZINC000103058253 557416928 /nfs/dbraw/zinc/41/69/28/557416928.db2.gz QFOWRPOYIYTQCT-GDNBJRDFSA-N 0 0 436.283 3.340 50 30 IGEARN COc1ccc(/N=C2\c3cc(Br)ccc3N(CN3CCOCC3)C2=O)cc1 ZINC000103858251 557442009 /nfs/dbraw/zinc/44/20/09/557442009.db2.gz FVENTAQMIKBFGL-ZBJSNUHESA-N 0 0 430.302 3.215 50 30 IGEARN COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1OC ZINC000104222049 557453683 /nfs/dbraw/zinc/45/36/83/557453683.db2.gz BEZFBOLCRQQFNO-IDTYTIONSA-N 0 0 429.479 3.243 50 30 IGEARN C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000014866575 557454526 /nfs/dbraw/zinc/45/45/26/557454526.db2.gz LPDLDMKXPVKYOR-OAHLLOKOSA-N 0 0 433.505 3.483 50 30 IGEARN C=CCN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)cc1 ZINC000024979879 557811599 /nfs/dbraw/zinc/81/15/99/557811599.db2.gz RLZDDBVJXDWEFS-UHFFFAOYSA-N 0 0 443.352 3.495 50 30 IGEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1 ZINC000229947369 557834229 /nfs/dbraw/zinc/83/42/29/557834229.db2.gz VIYHJHRYFQEKBG-GEDLKBKPSA-N 0 0 427.497 3.347 50 30 IGEARN CCCC(=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 ZINC000003977794 562940221 /nfs/dbraw/zinc/94/02/21/562940221.db2.gz BMCQMVFGOVHVNG-TUFAYURCSA-N 0 0 432.557 3.133 50 30 in-man IGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000009292394 562969042 /nfs/dbraw/zinc/96/90/42/562969042.db2.gz YVGYZAOBQLNPJB-JOCHJYFZSA-N 0 0 444.443 3.337 50 30 IGEARN CSc1cccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009530013 562972979 /nfs/dbraw/zinc/97/29/79/562972979.db2.gz HKFHPCPECNALHC-IRXDYDNUSA-N 0 0 433.580 3.150 50 30 IGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cc(-c2ccccc2)n[nH]1 ZINC000025162937 568645337 /nfs/dbraw/zinc/64/53/37/568645337.db2.gz MRRDUEOENHLPJW-UHFFFAOYSA-N 0 0 429.459 3.218 50 30 IGEARN Cc1ccc(/C=C/S(=O)(=O)NCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1 ZINC000025668121 568774544 /nfs/dbraw/zinc/77/45/44/568774544.db2.gz VUTRQAFFSZIFCE-ACCUITESSA-N 0 0 436.455 3.072 50 30 IGEARN COc1ccc(CN2CCN(CC(=O)Nc3ccccc3SCC#N)CC2)cc1F ZINC000025798242 568780502 /nfs/dbraw/zinc/78/05/02/568780502.db2.gz WSYSWFZVTWCSRD-UHFFFAOYSA-N 0 0 428.533 3.206 50 30 IGEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3N3CCCN23)cc1 ZINC000019172784 568782854 /nfs/dbraw/zinc/78/28/54/568782854.db2.gz UQQUYRAXIADSOM-QRVBRYPASA-N 0 0 427.291 3.401 50 30 IGEARN CC[C@H]1Oc2cc([C@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O ZINC000084735434 568800424 /nfs/dbraw/zinc/80/04/24/568800424.db2.gz CMKJGWSBLVHJJC-RNODOKPDSA-N 0 0 446.511 3.137 50 30 IGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1 ZINC000014943810 568800707 /nfs/dbraw/zinc/80/07/07/568800707.db2.gz SSKVTBHYWJLZNR-GGUMNFRJSA-N 0 0 449.503 3.497 50 30 IGEARN C#CCN1C(=O)S/C(=C\c2cc(I)c(OC)c(OCC)c2)C1=O ZINC000013939718 568824562 /nfs/dbraw/zinc/82/45/62/568824562.db2.gz YEIWESHXEHHSKT-LCYFTJDESA-N 0 0 443.262 3.368 50 30 IGEARN C=CCN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000014098358 568824753 /nfs/dbraw/zinc/82/47/53/568824753.db2.gz XFCSCEZHVHFPDL-UHFFFAOYSA-N 0 0 428.601 3.156 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1 ZINC000001004059 568832686 /nfs/dbraw/zinc/83/26/86/568832686.db2.gz WWZRLHJOXWLXET-UHFFFAOYSA-N 0 0 429.567 3.105 50 30 IGEARN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1F ZINC000001117402 568832914 /nfs/dbraw/zinc/83/29/14/568832914.db2.gz FYEAOKQPAUSCKR-UHFFFAOYSA-N 0 0 425.489 3.264 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2C)cc1 ZINC000002137109 568834677 /nfs/dbraw/zinc/83/46/77/568834677.db2.gz BIVZATJBPIXLNZ-UHFFFAOYSA-N 0 0 429.567 3.485 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1cccnc1 ZINC000018405844 568852648 /nfs/dbraw/zinc/85/26/48/568852648.db2.gz GDIZCVVTKKTZFM-UHFFFAOYSA-N 0 0 434.525 3.384 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000024984114 568861134 /nfs/dbraw/zinc/86/11/34/568861134.db2.gz KNGBMEBSGOLGPV-HXUWFJFHSA-N 0 0 442.537 3.290 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2Cc2ccccc2)CC1 ZINC000016000145 568862075 /nfs/dbraw/zinc/86/20/75/568862075.db2.gz JIWNXTRVGRYJIC-UHFFFAOYSA-N 0 0 445.544 3.296 50 30 IGEARN N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1 ZINC000575612209 568879339 /nfs/dbraw/zinc/87/93/39/568879339.db2.gz JHRWQOCPAQRYJR-KRWDZBQOSA-N 0 0 425.432 3.345 50 30 IGEARN N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1 ZINC000575613046 568879529 /nfs/dbraw/zinc/87/95/29/568879529.db2.gz NZFVIGGWPDAASE-GFCCVEGCSA-N 0 0 428.333 3.009 50 30 IGEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)c1 ZINC000006631327 568942040 /nfs/dbraw/zinc/94/20/40/568942040.db2.gz WQZLOAKXWDFVOE-FNWSHLARSA-N 0 0 441.509 3.462 50 30 IGEARN C=CCN1c2ccccc2[C@@]2([NH2+][C@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000169693125 569076616 /nfs/dbraw/zinc/07/66/16/569076616.db2.gz AAPFVZOGMOQGDV-POTDMOMCSA-N 0 0 443.547 3.234 50 30 IGEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(-c2nc3ccccc3s2)o1 ZINC000009910253 569150473 /nfs/dbraw/zinc/15/04/73/569150473.db2.gz YEQDANLNZBGUIH-KRWDZBQOSA-N 0 0 432.461 3.497 50 30 IGEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000016890302 569165471 /nfs/dbraw/zinc/16/54/71/569165471.db2.gz MOPVYHXFJOGHFN-UHFFFAOYSA-N 0 0 448.504 3.201 50 30 IGEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)NC[C@]1(O)CCc2ccccc21 ZINC000089990930 569170241 /nfs/dbraw/zinc/17/02/41/569170241.db2.gz IGGIKCWUBBVYCC-OAQYLSRUSA-N 0 0 445.313 3.048 50 30 IGEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1C ZINC000017149081 569174868 /nfs/dbraw/zinc/17/48/68/569174868.db2.gz SKCMKOYKPUOTFZ-UHFFFAOYSA-N 0 0 430.526 3.043 50 30 IGEARN Cn1c(=O)cc(Oc2ccccc2N=Cc2cc(Br)ccc2O)n(C)c1=O ZINC000252589164 569191781 /nfs/dbraw/zinc/19/17/81/569191781.db2.gz AHRXWCFTNSLKNI-UHFFFAOYSA-N 0 0 430.258 3.095 50 30 IGEARN COC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000252624717 569202903 /nfs/dbraw/zinc/20/29/03/569202903.db2.gz PTPPIKDNDLICAT-KRWDZBQOSA-N 0 0 427.482 3.072 50 30 IGEARN C=CC[C@]12C[C@H](OC1=O)[C@H]1[C@@H](CC=C3CC4(CC[C@@]31C)OCCO4)[C@@]2(O)C#COCC ZINC000005952652 569256644 /nfs/dbraw/zinc/25/66/44/569256644.db2.gz FWDFFUHSEYJMKM-QBHQZUHBSA-N 0 0 428.525 3.102 50 30 IGEARN O=C1c2cccc3c(Cl)ccc(c32)C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000048524139 569257987 /nfs/dbraw/zinc/25/79/87/569257987.db2.gz WSIZJDBQBOKPGJ-UHFFFAOYSA-N 0 0 432.797 3.318 50 30 IGEARN CCOC(=O)[C@](NC(=O)N(C)C)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000027530865 569265492 /nfs/dbraw/zinc/26/54/92/569265492.db2.gz FXXRDILPKIXWME-QGZVFWFLSA-N 0 0 432.468 3.393 50 30 IGEARN COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 ZINC000253498973 569283330 /nfs/dbraw/zinc/28/33/30/569283330.db2.gz BGBZKQHGZSYVSB-CAUDJFERSA-N 0 0 426.509 3.362 50 30 IGEARN Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(C)CC2)c1 ZINC000002414392 569301254 /nfs/dbraw/zinc/30/12/54/569301254.db2.gz YHMAFOBSSPFWOB-OAQYLSRUSA-N 0 0 435.553 3.037 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)sc2C1 ZINC000013072961 569308740 /nfs/dbraw/zinc/30/87/40/569308740.db2.gz QLWVRVVFDAHWBX-SHACYNPGSA-N 0 0 448.548 3.467 50 30 IGEARN CC(C)CN(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000013114428 569310128 /nfs/dbraw/zinc/31/01/28/569310128.db2.gz FLPYXPNBKYTQSX-OAQYLSRUSA-N 0 0 426.538 3.276 50 30 IGEARN Cc1nc(C)c(CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)o1 ZINC000328591832 569317116 /nfs/dbraw/zinc/31/71/16/569317116.db2.gz QRXHWSLQAYQDOJ-UHFFFAOYSA-N 0 0 437.518 3.058 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000019924669 569332051 /nfs/dbraw/zinc/33/20/51/569332051.db2.gz PPVKMQQABIYDNP-UHFFFAOYSA-N 0 0 430.839 3.136 50 30 IGEARN COc1ccc(/N=C2/c3cc(Br)ccc3N(CN3CCOCC3)C2=O)cc1 ZINC000020058623 569332861 /nfs/dbraw/zinc/33/28/61/569332861.db2.gz FVENTAQMIKBFGL-QOCHGBHMSA-N 0 0 430.302 3.215 50 30 IGEARN CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O ZINC000095405516 569364433 /nfs/dbraw/zinc/36/44/33/569364433.db2.gz CSRSMTDELGWOEQ-AOMKIAJQSA-N 0 0 430.480 3.203 50 30 IGEARN CCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c2ccccc2c1=O ZINC000002616764 569410260 /nfs/dbraw/zinc/41/02/60/569410260.db2.gz QRNBDPJHWARJIA-UHFFFAOYSA-N 0 0 436.493 3.024 50 30 IGEARN CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C ZINC000002661162 569416068 /nfs/dbraw/zinc/41/60/68/569416068.db2.gz CKGZLIGUVVACHL-UHFFFAOYSA-N 0 0 429.498 3.416 50 30 IGEARN CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cccc(C#N)c3)nc2c1 ZINC000003273483 569443625 /nfs/dbraw/zinc/44/36/25/569443625.db2.gz PHRHXFKTHCWITG-UHFFFAOYSA-N 0 0 444.538 3.461 50 30 IGEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnn3C)CC(=O)O4)C2=O)c1OC ZINC000217986958 569455568 /nfs/dbraw/zinc/45/55/68/569455568.db2.gz VDIIGDMNCBPROJ-MXDDHBLUSA-N 0 0 432.432 3.495 50 30 IGEARN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OS(=O)(=O)c1ccccc1 ZINC000004082497 569458724 /nfs/dbraw/zinc/45/87/24/569458724.db2.gz QUJWZOHWFZHDME-CIAFOILYSA-N 0 0 428.426 3.212 50 30 IGEARN COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1O ZINC000004092444 569458931 /nfs/dbraw/zinc/45/89/31/569458931.db2.gz AWTKRKZWZQHCAP-JHHKTYBCSA-N 0 0 425.510 3.471 50 30 IGEARN COc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(c4nc5c(cc4C#N)CCCC5)CC3)c2c1 ZINC000032070128 569459163 /nfs/dbraw/zinc/45/91/63/569459163.db2.gz CZNWIXVLRIYQOL-QHCPKHFHSA-N 0 0 445.523 3.270 50 30 IGEARN COCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N\c1ccccc1 ZINC000008400512 569463601 /nfs/dbraw/zinc/46/36/01/569463601.db2.gz UCMYCDXGKOOELS-OFPPLWLTSA-N 0 0 426.494 3.489 50 30 IGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009007793 569496181 /nfs/dbraw/zinc/49/61/81/569496181.db2.gz ZSUNUCCVMQFHFT-AYWGPLOBSA-N 0 0 448.519 3.005 50 30 IGEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000009045612 569498057 /nfs/dbraw/zinc/49/80/57/569498057.db2.gz LLULIXBPRNVJHJ-FQEVSTJZSA-N 0 0 438.915 3.436 50 30 IGEARN C=CCSc1nnc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 ZINC000009128100 569505316 /nfs/dbraw/zinc/50/53/16/569505316.db2.gz FSVMQQZWJHGEGQ-UHFFFAOYSA-N 0 0 438.600 3.172 50 30 IGEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2OCC(C)(C)C1=O ZINC000009166714 569508930 /nfs/dbraw/zinc/50/89/30/569508930.db2.gz OLQMQTMQLKKVJQ-UHFFFAOYSA-N 0 0 443.525 3.383 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000009187865 569510457 /nfs/dbraw/zinc/51/04/57/569510457.db2.gz DVKWCCFZAXRHPU-MMCXBBQTSA-N 0 0 432.542 3.450 50 30 IGEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009222152 569512681 /nfs/dbraw/zinc/51/26/81/569512681.db2.gz TUJIKUUKIHEAGA-SFHVURJKSA-N 0 0 449.532 3.012 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1OC ZINC000009236423 569514133 /nfs/dbraw/zinc/51/41/33/569514133.db2.gz YKQILMNLGYBYCR-OAQYLSRUSA-N 0 0 431.448 3.272 50 30 IGEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000009284842 569519134 /nfs/dbraw/zinc/51/91/34/569519134.db2.gz SMBPYSXEFLLYFZ-UHFFFAOYSA-N 0 0 445.456 3.211 50 30 IGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000009288079 569519290 /nfs/dbraw/zinc/51/92/90/569519290.db2.gz OOOACHROHHGYEV-IBGZPJMESA-N 0 0 439.443 3.354 50 30 IGEARN COC(=O)c1[nH]c2ccccc2c1C=Nn1cc(O)c(-c2nc3ccccc3s2)c1N ZINC000009476592 569539094 /nfs/dbraw/zinc/53/90/94/569539094.db2.gz VONXFIDTSLUFFC-YSURURNPSA-N 0 0 431.477 3.110 50 30 IGEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O ZINC000009519067 569544246 /nfs/dbraw/zinc/54/42/46/569544246.db2.gz YSKFJKMSYBJNQN-ZDUSSCGKSA-N 0 0 444.333 3.023 50 30 IGEARN CN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)C1(C#N)CCCCC1 ZINC000009584669 569549434 /nfs/dbraw/zinc/54/94/34/569549434.db2.gz XLHGQKUEJOFPNI-UHFFFAOYSA-N 0 0 444.491 3.227 50 30 IGEARN CCOc1ccccc1-n1nnnc1SCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000009634030 569554396 /nfs/dbraw/zinc/55/43/96/569554396.db2.gz XNYOAOOAEGVLAE-UHFFFAOYSA-N 0 0 426.477 3.239 50 30 IGEARN CCOc1cc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3nnnn32)ccc1O ZINC000009660461 569556833 /nfs/dbraw/zinc/55/68/33/569556833.db2.gz FSODILOGQDPRCG-IVZQSRNASA-N 0 0 433.468 3.202 50 30 IGEARN C=CCn1cc(C(=O)N[C@@H](C)CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009731266 569564588 /nfs/dbraw/zinc/56/45/88/569564588.db2.gz PWBRSSFDTSUQCW-KRWDZBQOSA-N 0 0 445.585 3.281 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N(Cc2ccc(F)cc2)C2CC2)CC1 ZINC000009781973 569567701 /nfs/dbraw/zinc/56/77/01/569567701.db2.gz MFCGASQCPHACAA-UHFFFAOYSA-N 0 0 441.528 3.289 50 30 IGEARN CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1 ZINC000009834445 569570547 /nfs/dbraw/zinc/57/05/47/569570547.db2.gz KDYLPNKBUOGDPA-UHFFFAOYSA-N 0 0 434.452 3.372 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)o2)CC1 ZINC000009986959 569576797 /nfs/dbraw/zinc/57/67/97/569576797.db2.gz CVNALRRTWIJSBJ-UHFFFAOYSA-N 0 0 449.532 3.284 50 30 IGEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)COc2ccc(C#N)cc2)c1C#N ZINC000010432804 569582108 /nfs/dbraw/zinc/58/21/08/569582108.db2.gz RPMQHBWXWUJKTG-UHFFFAOYSA-N 0 0 428.448 3.398 50 30 IGEARN COc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1ccc(Br)cc1 ZINC000252597015 569584854 /nfs/dbraw/zinc/58/48/54/569584854.db2.gz CNRPQNMHGWPMJQ-UHFFFAOYSA-N 0 0 440.261 3.974 50 30 IGEARN N#Cc1cc(C#N)c(SCC(=O)Nc2cccc3nc(-c4ccccc4)cn32)nc1N ZINC000334163368 569585175 /nfs/dbraw/zinc/58/51/75/569585175.db2.gz QEBNEPJBQRUDQC-UHFFFAOYSA-N 0 0 425.477 3.453 50 30 IGEARN CCOC(=O)c1sc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000008832413 132295426 /nfs/dbraw/zinc/29/54/26/132295426.db2.gz MJXLOJGANUSICU-UHFFFAOYSA-N 0 0 444.469 3.102 50 30 IGEARN C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 ZINC000032868717 518290568 /nfs/dbraw/zinc/29/05/68/518290568.db2.gz ZSBGSEBIGZUHJO-QFIPXVFZSA-N 0 0 448.500 3.135 50 30 IGEARN CC(=O)c1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccc(OCC#N)cc43)CC2)cc1 ZINC000040268726 518350685 /nfs/dbraw/zinc/35/06/85/518350685.db2.gz FBDOSNCWISYLNX-QHCPKHFHSA-N 0 0 432.480 3.221 50 30 IGEARN CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21 ZINC000019645488 518723690 /nfs/dbraw/zinc/72/36/90/518723690.db2.gz HIQMDPCBZFIEIH-OEAKJJBVSA-N 0 0 446.960 3.430 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=O)C1CCCC1 ZINC000036030368 518793586 /nfs/dbraw/zinc/79/35/86/518793586.db2.gz BTQLUIRPDXBNLJ-UHFFFAOYSA-N 0 0 445.585 3.208 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1C1CC1)C(=S)NCC ZINC000036042910 518793937 /nfs/dbraw/zinc/79/39/37/518793937.db2.gz TXUKPPBREUICHI-UHFFFAOYSA-N 0 0 448.614 3.083 50 30 IGEARN C=CCN([C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)S(=O)(=O)c1ccc(OC)cc1 ZINC000036003923 518802851 /nfs/dbraw/zinc/80/28/51/518802851.db2.gz YBYFIQPARIDCSI-INIZCTEOSA-N 0 0 448.541 3.265 50 30 IGEARN C=CCN([C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)S(=O)(=O)c1ccc(OC)cc1 ZINC000036003922 518803046 /nfs/dbraw/zinc/80/30/46/518803046.db2.gz YBYFIQPARIDCSI-MRXNPFEDSA-N 0 0 448.541 3.265 50 30 IGEARN C=CCN1CCN(C(=O)c2sccc2N(C)S(=O)(=O)c2c(C)cc(C)cc2C)CC1 ZINC000049004180 518865181 /nfs/dbraw/zinc/86/51/81/518865181.db2.gz NHAUNPOGIFTFTK-UHFFFAOYSA-N 0 0 447.626 3.442 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000036212134 518917678 /nfs/dbraw/zinc/91/76/78/518917678.db2.gz KGJQHSPNQPTAOZ-QHCPKHFHSA-N 0 0 433.552 3.256 50 30 IGEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000021712948 518929065 /nfs/dbraw/zinc/92/90/65/518929065.db2.gz PBLJLRNLKXFORY-HXUWFJFHSA-N 0 0 441.553 3.011 50 30 IGEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1 ZINC000012879688 518958173 /nfs/dbraw/zinc/95/81/73/518958173.db2.gz VBTZUYLSNOAQBR-UHFFFAOYSA-N 0 0 428.432 3.022 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](CC)(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000012849372 519139307 /nfs/dbraw/zinc/13/93/07/519139307.db2.gz YLSZDCOXKCEXMF-CYFREDJKSA-N 0 0 442.487 3.160 50 30 IGEARN C=CCc1ccc(OC[C@@H](O)Cn2cnc3cc(Cl)c([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000012742609 519139756 /nfs/dbraw/zinc/13/97/56/519139756.db2.gz KSTPDSVAVCULOH-AWEZNQCLSA-N 0 0 445.859 3.135 50 30 IGEARN C=CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1ccncc1 ZINC000001036096 519210983 /nfs/dbraw/zinc/21/09/83/519210983.db2.gz OZXLMGCZQJWTAR-UHFFFAOYSA-N 0 0 442.508 3.314 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cnccn1 ZINC000002369720 519214376 /nfs/dbraw/zinc/21/43/76/519214376.db2.gz GPYJJARQOJRSHK-UHFFFAOYSA-N 0 0 431.319 3.414 50 30 IGEARN C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OC)nnc1-c1ccccn1 ZINC000016552218 519227006 /nfs/dbraw/zinc/22/70/06/519227006.db2.gz BSQWNMUYRXEKQJ-UHFFFAOYSA-N 0 0 429.527 3.413 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012801150 519252234 /nfs/dbraw/zinc/25/22/34/519252234.db2.gz ZSVYIWRIQMZNNZ-STQMWFEESA-N 0 0 440.978 3.139 50 30 IGEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCc3ccc(C)o3)cc2)c(=O)c1=O ZINC000033106804 519265544 /nfs/dbraw/zinc/26/55/44/519265544.db2.gz OAVKKXOCJKDBDR-UHFFFAOYSA-N 0 0 429.476 3.229 50 30 IGEARN CC1(C)Cc2cccc(OCC(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c2O1 ZINC000012925105 520583415 /nfs/dbraw/zinc/58/34/15/520583415.db2.gz FPYODXIVKPVKPZ-UHFFFAOYSA-N 0 0 426.444 3.408 50 30 IGEARN CC1CCN(c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C[C@H]2CCCO2)CC1 ZINC000012852524 521051219 /nfs/dbraw/zinc/05/12/19/521051219.db2.gz QIIUOWQDXMWLOL-LJQANCHMSA-N 0 0 440.573 3.296 50 30 IGEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3ccc(Br)cc3)nc2c1 ZINC000100820588 521690860 /nfs/dbraw/zinc/69/08/60/521690860.db2.gz OODJKOUSRRPYQV-XNTDXEJSSA-N 0 0 436.283 3.340 50 30 IGEARN CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OC)c(OC)c3OC)[C@@]21C#N ZINC000102977144 521695123 /nfs/dbraw/zinc/69/51/23/521695123.db2.gz JQPWBOSVYPFINP-NEWSRXKRSA-N 0 0 432.571 3.360 50 30 IGEARN CCc1ccccc1/N=C1/S/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C(=O)N1C ZINC000009261133 521805093 /nfs/dbraw/zinc/80/50/93/521805093.db2.gz RQRVVOZINNHJSJ-DBPHPPTCSA-N 0 0 425.510 3.356 50 30 IGEARN COc1cc(Br)c(S(=O)(=O)N(CC#N)Cc2ccccc2)cc1OC ZINC000040155812 522024409 /nfs/dbraw/zinc/02/44/09/522024409.db2.gz JVGFSVGYKQHHJT-UHFFFAOYSA-N 0 0 425.304 3.181 50 30 IGEARN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1 ZINC000012417130 522113787 /nfs/dbraw/zinc/11/37/87/522113787.db2.gz LOSNGPRXYPKGJF-JHGXHUTESA-N 0 0 427.482 3.072 50 30 IGEARN COC(=O)c1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)cc1 ZINC000012583529 522160378 /nfs/dbraw/zinc/16/03/78/522160378.db2.gz ZVCJBJQHBVKSPB-UHFFFAOYSA-N 0 0 449.484 3.460 50 30 IGEARN COC(=O)c1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)c1ccccc1S2(=O)=O ZINC000032947277 522182256 /nfs/dbraw/zinc/18/22/56/522182256.db2.gz WOKNSWWNCVVAMD-UHFFFAOYSA-N 0 0 432.457 3.338 50 30 IGEARN COC1(OC)[C@H](/C=C/c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000038205065 522645644 /nfs/dbraw/zinc/64/56/44/522645644.db2.gz UHQVHKNFNDMQKB-NHQVPKDKSA-N 0 0 443.521 3.044 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccn1 ZINC000217601901 522885984 /nfs/dbraw/zinc/88/59/84/522885984.db2.gz CJQWKVCDYDFSDQ-MJXNMMHHSA-N 0 0 438.505 3.077 50 30 IGEARN COc1cc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000016943656 522935100 /nfs/dbraw/zinc/93/51/00/522935100.db2.gz XFWCNRHYOUXYFT-HNNXBMFYSA-N 0 0 429.498 3.082 50 30 IGEARN COC(=O)CC(c1cc2ccc(OC)cc2[nH]c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217651484 523280461 /nfs/dbraw/zinc/28/04/61/523280461.db2.gz FSAWQMRHYMMSKD-INIZCTEOSA-N 0 0 433.416 3.075 50 30 IGEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002257235 523363016 /nfs/dbraw/zinc/36/30/16/523363016.db2.gz YDSKFBZTOWOCNT-LGJNPRDNSA-N 0 0 436.903 3.469 50 30 IGEARN COc1ccc(CN2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009487268 524017748 /nfs/dbraw/zinc/01/77/48/524017748.db2.gz QIWFPZMUFVXVJK-ZSBAHVMLSA-N 0 0 436.599 3.263 50 30 IGEARN COc1ccc(CN2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000013557266 524018017 /nfs/dbraw/zinc/01/80/17/524018017.db2.gz QOEXACSQKLJJPO-DQBSXFRDSA-N 0 0 436.599 3.263 50 30 IGEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1OC ZINC000013548949 524172703 /nfs/dbraw/zinc/17/27/03/524172703.db2.gz IZQGVSRVSDHIOB-IBGZPJMESA-N 0 0 437.452 3.162 50 30 IGEARN Cc1cc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000040066860 524196246 /nfs/dbraw/zinc/19/62/46/524196246.db2.gz VDZMRKPBFCIRIX-XDHUDOTRSA-N 0 0 439.512 3.465 50 30 IGEARN Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000008721491 524217468 /nfs/dbraw/zinc/21/74/68/524217468.db2.gz BZIKEBJCDXJHIC-MRXNPFEDSA-N 0 0 444.582 3.474 50 30 IGEARN Cc1ccc(CCNC(=O)c2cccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)c2)cc1 ZINC000021354237 524334868 /nfs/dbraw/zinc/33/48/68/524334868.db2.gz BIZMIGJBMSUAAM-UHFFFAOYSA-N 0 0 442.519 3.256 50 30 IGEARN C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012911052 524529167 /nfs/dbraw/zinc/52/91/67/524529167.db2.gz XXBCECPXFZKBEH-SFHVURJKSA-N 0 0 425.554 3.096 50 30 IGEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc4ccc(Cl)nn43)cc2)C1 ZINC000032860465 524886264 /nfs/dbraw/zinc/88/62/64/524886264.db2.gz UJAYTPSTXWWCJG-STQMWFEESA-N 0 0 448.936 3.081 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)ccc2O1 ZINC000013127177 524977297 /nfs/dbraw/zinc/97/72/97/524977297.db2.gz XEYQQLDFDXCYJJ-BTYIYWSLSA-N 0 0 433.464 3.468 50 30 IGEARN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C#N)c(Cl)c3)C2)cc1 ZINC000021589588 525030748 /nfs/dbraw/zinc/03/07/48/525030748.db2.gz YMDHCVKWVIDRSL-HNNXBMFYSA-N 0 0 433.917 3.260 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3ccc(NC(C)=O)cc3)C2)cc1 ZINC000009660468 525233307 /nfs/dbraw/zinc/23/33/07/525233307.db2.gz YFMXFYLLKMQRCH-AOMKIAJQSA-N 0 0 430.468 3.056 50 30 IGEARN COc1ccc([C@H]2N(C(C)=O)[C@H](c3ccc(OC)cc3)C(C#N)(C#N)C2(C#N)C#N)cc1 ZINC000013509746 525427906 /nfs/dbraw/zinc/42/79/06/525427906.db2.gz VFYTUNCJEQZCFO-FGZHOGPDSA-N 0 0 425.448 3.415 50 30 IGEARN Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1 ZINC000044460315 525623606 /nfs/dbraw/zinc/62/36/06/525623606.db2.gz DFWVLCJRFGIRAK-KKSFZXQISA-N 0 0 449.479 3.202 50 30 in-vitro IGEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2cnn(-c3ccccc3)c(=O)c2Br)cc1 ZINC000009137893 525627508 /nfs/dbraw/zinc/62/75/08/525627508.db2.gz JBMGTARIZXKLSJ-KRWDZBQOSA-N 0 0 444.310 3.342 50 30 IGEARN Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000048272577 525637600 /nfs/dbraw/zinc/63/76/00/525637600.db2.gz ZDEOJBDBCYKNSP-CIAFOILYSA-N 0 0 427.522 3.436 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)c1C#N ZINC000022786834 525685867 /nfs/dbraw/zinc/68/58/67/525685867.db2.gz FCGBRVYSKGTQPO-UHFFFAOYSA-N 0 0 437.569 3.436 50 30 IGEARN Cc1ccc([C@@H]2C3=C(Nc4nc(N5CCOCC5)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000040382617 525793350 /nfs/dbraw/zinc/79/33/50/525793350.db2.gz XQROPGSOBPPPJV-GOSISDBHSA-N 0 0 426.476 3.080 50 30 IGEARN Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1C ZINC000009782133 526052369 /nfs/dbraw/zinc/05/23/69/526052369.db2.gz HVLBHAVAQQFEGA-VWLOTQADSA-N 0 0 430.508 3.051 50 30 IGEARN CSc1nc(C2CC2)cc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1C#N ZINC000012797231 526212707 /nfs/dbraw/zinc/21/27/07/526212707.db2.gz CDGKHURBVMZOQN-SFHVURJKSA-N 0 0 428.583 3.417 50 30 IGEARN N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)CCCCC1 ZINC000012622531 526436854 /nfs/dbraw/zinc/43/68/54/526436854.db2.gz SUMBZRQUAWCHIB-MRXNPFEDSA-N 0 0 426.542 3.010 50 30 IGEARN N#CCSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCCc3ccccc3)C(=O)N21 ZINC000002967397 526476715 /nfs/dbraw/zinc/47/67/15/526476715.db2.gz RZEYFHQDQLQVPS-IBGZPJMESA-N 0 0 431.521 3.041 50 30 IGEARN N#CC(=C(NS(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2c(=O)[nH]1 ZINC000012559809 526504919 /nfs/dbraw/zinc/50/49/19/526504919.db2.gz SZYPUCCLIISOFX-ZRRMFLMDSA-N 0 0 434.502 3.470 50 30 IGEARN N#Cc1cc(NC(=O)CCn2c(=O)c3sccc3nc2N2CCCCC2)ccc1F ZINC000033308806 526567388 /nfs/dbraw/zinc/56/73/88/526567388.db2.gz FHKHTFHOKPYWPI-UHFFFAOYSA-N 0 0 425.489 3.488 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccccc2)cc1 ZINC000012727938 526680955 /nfs/dbraw/zinc/68/09/55/526680955.db2.gz GTUAYOVIYZYOEN-UHFFFAOYSA-N 0 0 437.496 3.252 50 30 IGEARN O=C(CCn1cnc2ccccc2c1=O)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610458 526685000 /nfs/dbraw/zinc/68/50/00/526685000.db2.gz SICOJVJCYKICQU-UHFFFAOYSA-N 0 0 429.398 3.004 50 30 IGEARN Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)c(C#N)c1C ZINC000020836540 526882720 /nfs/dbraw/zinc/88/27/20/526882720.db2.gz PNHSYLSZRAZNJK-BETUJISGSA-N 0 0 433.555 3.287 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000009059028 527274410 /nfs/dbraw/zinc/27/44/10/527274410.db2.gz XSALPOSTKRJCBU-IOGQSSPCSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000013555904 527274938 /nfs/dbraw/zinc/27/49/38/527274938.db2.gz REPMPITYJPCZMW-FWRKBDRZSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000040051064 527325758 /nfs/dbraw/zinc/32/57/58/527325758.db2.gz CRFYYNAIFJHSEY-UHFFFAOYSA-N 0 0 436.471 3.369 50 30 IGEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000012807049 527546292 /nfs/dbraw/zinc/54/62/92/527546292.db2.gz QXOJDYZEGCQAMO-UHFFFAOYSA-N 0 0 433.386 3.232 50 30 IGEARN Cc1nn(-c2nc(C)cc(C)n2)c(C)c1CC(=O)N[C@@H](C#N)c1cnn(-c2ccccc2)c1 ZINC000089600713 527569461 /nfs/dbraw/zinc/56/94/61/527569461.db2.gz DBQXTBYWSSLRDL-QFIPXVFZSA-N 0 0 440.511 3.005 50 30 IGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 ZINC000013685363 527605593 /nfs/dbraw/zinc/60/55/93/527605593.db2.gz BOFALTUPRYMCLU-HXUWFJFHSA-N 0 0 437.475 3.041 50 30 IGEARN COC(=O)c1ccc(N2CSc3nc(-c4ccc(OC)cc4)c(C#N)c(=O)n3C2)cc1 ZINC000013734096 536737551 /nfs/dbraw/zinc/73/75/51/536737551.db2.gz KSCHWSWIYMBPGE-UHFFFAOYSA-N 0 0 434.477 3.104 50 30 IGEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NC(=O)Cc1ccccc1 ZINC000009085495 555508963 /nfs/dbraw/zinc/50/89/63/555508963.db2.gz TUGOBDQWAPXKOA-UHFFFAOYSA-N 0 0 427.913 3.214 50 30 IGEARN COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1 ZINC000000657495 555525391 /nfs/dbraw/zinc/52/53/91/555525391.db2.gz OXLZUAZYAVUZJZ-HZHRSRAPSA-N 0 0 440.477 3.235 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000000702718 555543540 /nfs/dbraw/zinc/54/35/40/555543540.db2.gz FGNDSBAYHWYTQB-MGPUTAFESA-N 0 0 427.453 3.363 50 30 IGEARN COc1cccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000000861204 555572388 /nfs/dbraw/zinc/57/23/88/555572388.db2.gz MEHNCGXLNKGMRW-VFNWGFHPSA-N 0 0 427.497 3.394 50 30 IGEARN CCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C ZINC000071889575 555725680 /nfs/dbraw/zinc/72/56/80/555725680.db2.gz DXHNQYYUCWTFCP-UHFFFAOYSA-N 0 0 429.528 3.324 50 30 IGEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002308059 555767685 /nfs/dbraw/zinc/76/76/85/555767685.db2.gz BNSJADPSPUNZKO-ICSRJNTNSA-N 0 0 445.523 3.142 50 30 IGEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C)cc1 ZINC000003646364 555943636 /nfs/dbraw/zinc/94/36/36/555943636.db2.gz AHORLBIVCZAJRA-GOSISDBHSA-N 0 0 429.476 3.047 50 30 IGEARN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1 ZINC000004714176 556007556 /nfs/dbraw/zinc/00/75/56/556007556.db2.gz HMFLQJUIELIUDJ-XQNSMLJCSA-N 0 0 425.537 3.315 50 30 IGEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008779512 556214272 /nfs/dbraw/zinc/21/42/72/556214272.db2.gz WIFCAOAZIFTNOL-FQEVSTJZSA-N 0 0 442.537 3.057 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000009086180 556245467 /nfs/dbraw/zinc/24/54/67/556245467.db2.gz WITJIGOLJYTFQQ-FQEVSTJZSA-N 0 0 427.453 3.024 50 30 IGEARN CCNC(=O)CC1S/C(=N\Cc2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000009601453 556302441 /nfs/dbraw/zinc/30/24/41/556302441.db2.gz XYHNAOPVZFFAHU-KHUIZHDGSA-N 0 0 441.553 3.230 50 30 IGEARN Cc1cc(N=NC(C)c2ccc(I)cc2)nc(N2CCOCC2)n1 ZINC000013800774 556310150 /nfs/dbraw/zinc/31/01/50/556310150.db2.gz JJEYZWBIYSNHPA-FYJGNVAPSA-N 0 0 437.285 3.062 50 30 IGEARN COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1 ZINC000032579349 556404827 /nfs/dbraw/zinc/40/48/27/556404827.db2.gz YLZAFMNZXIOSCD-HNNXBMFYSA-N 0 0 449.536 3.090 50 30 IGEARN N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000014252590 556409616 /nfs/dbraw/zinc/40/96/16/556409616.db2.gz MMSXXJKOISHIQS-HXUWFJFHSA-N 0 0 440.521 3.264 50 30 IGEARN CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000015029221 556489116 /nfs/dbraw/zinc/48/91/16/556489116.db2.gz ZDLOMEYXYKYZND-SFHVURJKSA-N 0 0 437.974 3.445 50 30 IGEARN N#Cc1cccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)c1 ZINC000015395861 556524253 /nfs/dbraw/zinc/52/42/53/556524253.db2.gz XNVMHDQNDSNGRL-UHFFFAOYSA-N 0 0 449.488 3.163 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(Br)ccc1F ZINC000015887093 556561689 /nfs/dbraw/zinc/56/16/89/556561689.db2.gz JWSUAHYWMAWYSY-UHFFFAOYSA-N 0 0 440.294 3.311 50 30 IGEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000033936343 556569762 /nfs/dbraw/zinc/56/97/62/556569762.db2.gz RCPKNPDCYVEQEE-XSXHMXBXSA-N 0 0 447.553 3.497 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 ZINC000033936489 556570220 /nfs/dbraw/zinc/57/02/20/556570220.db2.gz CJLKVARVSZTLMS-YHBQJITHSA-N 0 0 427.497 3.261 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000100553300 556618931 /nfs/dbraw/zinc/61/89/31/556618931.db2.gz DNFWFYBJXFVCDM-HOGKFDNTSA-N 0 0 444.443 3.180 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC ZINC000017160504 556670530 /nfs/dbraw/zinc/67/05/30/556670530.db2.gz RERBDABYWOMYKR-FQEVSTJZSA-N 0 0 441.480 3.246 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC ZINC000017161924 556670733 /nfs/dbraw/zinc/67/07/33/556670733.db2.gz UYXSUIOSHKWABR-NRFANRHFSA-N 0 0 441.480 3.246 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1 ZINC000011914282 556673693 /nfs/dbraw/zinc/67/36/93/556673693.db2.gz ZFTKLPCBIZPDIR-CJNGLKHVSA-N 0 0 437.926 3.167 50 30 IGEARN CCCc1cc(=O)[nH]c(NC(=NC(=O)c2ccccc2)Nc2ccc3c(c2)OCCO3)n1 ZINC000018266320 556688738 /nfs/dbraw/zinc/68/87/38/556688738.db2.gz JYPUXEFQENODGF-UHFFFAOYSA-N 0 0 433.468 3.214 50 30 IGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000019216328 556711871 /nfs/dbraw/zinc/71/18/71/556711871.db2.gz BUWKSUMDXSGIQO-FQEVSTJZSA-N 0 0 428.460 3.028 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(N(C)C)cc1 ZINC000019631935 556832768 /nfs/dbraw/zinc/83/27/68/556832768.db2.gz PLJHZMFDXTUSGY-RFVSGWPVSA-N 0 0 440.540 3.317 50 30 IGEARN COc1ccc(C(=O)N2CCN(Cc3noc(-c4cccc(Cl)c4)n3)CC2)cc1C#N ZINC000096870201 556848024 /nfs/dbraw/zinc/84/80/24/556848024.db2.gz HNMKINDHVSGJAG-UHFFFAOYSA-N 0 0 437.887 3.228 50 30 IGEARN COc1ccc(C2=C(NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)cc1 ZINC000019904113 556942286 /nfs/dbraw/zinc/94/22/86/556942286.db2.gz ZGMNGMFLRCDADI-UHFFFAOYSA-N 0 0 434.517 3.240 50 30 IGEARN CSc1nc(C2CC2)cc(C(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c1C#N ZINC000010711310 557020255 /nfs/dbraw/zinc/02/02/55/557020255.db2.gz BOYFWOUDSZLTHF-UHFFFAOYSA-N 0 0 430.417 3.395 50 30 IGEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)cc1 ZINC000046125727 557037786 /nfs/dbraw/zinc/03/77/86/557037786.db2.gz UYXCTJNRHXNGMX-UHFFFAOYSA-N 0 0 446.463 3.385 50 30 IGEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc1 ZINC000046127572 557038692 /nfs/dbraw/zinc/03/86/92/557038692.db2.gz CELRFVXRATWVRW-UHFFFAOYSA-N 0 0 446.463 3.385 50 30 IGEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2OC)c1 ZINC000046132280 557038717 /nfs/dbraw/zinc/03/87/17/557038717.db2.gz MBQTWWCRZTVTMU-KRWDZBQOSA-N 0 0 427.501 3.398 50 30 IGEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2)cc(OC)c1OC ZINC000046130590 557039872 /nfs/dbraw/zinc/03/98/72/557039872.db2.gz GCXRZNLCCZPECC-GOSISDBHSA-N 0 0 427.501 3.398 50 30 IGEARN C/N=C1/S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C(=O)N1C ZINC000033286691 557063910 /nfs/dbraw/zinc/06/39/10/557063910.db2.gz WOJYCUUESAWVSN-WYNVZTKNSA-N 0 0 436.125 3.458 50 30 IGEARN CCOc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)[nH]n2)cc1 ZINC000049406707 557102188 /nfs/dbraw/zinc/10/21/88/557102188.db2.gz CWDNKQQNLRLCOL-UHFFFAOYSA-N 0 0 443.507 3.382 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009235980 557140364 /nfs/dbraw/zinc/14/03/64/557140364.db2.gz FYHOBGIQZUXQCQ-AZUAARDMSA-N 0 0 438.436 3.361 50 30 IGEARN CN1C(=O)C(=C(NCCc2c[nH]c3ccc(F)cc23)c2ccc(F)cc2)C(=O)N(C)C1=O ZINC000016957055 557158402 /nfs/dbraw/zinc/15/84/02/557158402.db2.gz GHBIWVNHDLNILJ-QOMWVZHYSA-N 0 0 438.434 3.145 50 30 IGEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000100874485 557196815 /nfs/dbraw/zinc/19/68/15/557196815.db2.gz CZALYAJYEHBQQY-XPLPLYLWSA-N 0 0 443.506 3.341 50 30 IGEARN C=CCn1c2cc(OC)c(OC)cc2s/c1=N/C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000101041939 557215008 /nfs/dbraw/zinc/21/50/08/557215008.db2.gz UQBBVQJGORPPMJ-QZQOTICOSA-N 0 0 432.523 3.051 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cc(C)ccc2OC)cc1 ZINC000100129456 557241985 /nfs/dbraw/zinc/24/19/85/557241985.db2.gz XSSVIMXSBSPSIY-AEFFLSMTSA-N 0 0 434.492 3.488 50 30 IGEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201237 557249729 /nfs/dbraw/zinc/24/97/29/557249729.db2.gz RDBBJGJACNJIKZ-CYBMUJFWSA-N 0 0 427.338 3.127 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1 ZINC000018219680 557252191 /nfs/dbraw/zinc/25/21/91/557252191.db2.gz BQOYBULEUYLESN-INIZCTEOSA-N 0 0 435.867 3.001 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300532 557271092 /nfs/dbraw/zinc/27/10/92/557271092.db2.gz WJBPHUWCJZLMQO-XWGOGYMWSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300534 557271162 /nfs/dbraw/zinc/27/11/62/557271162.db2.gz WJBPHUWCJZLMQO-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O ZINC000014015591 557277094 /nfs/dbraw/zinc/27/70/94/557277094.db2.gz OPSALAXVTMIDIV-UHFFFAOYSA-N 0 0 437.477 3.344 50 30 IGEARN CC(C)C[C@@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O ZINC000101454993 557285926 /nfs/dbraw/zinc/28/59/26/557285926.db2.gz JLNCWOYFUJHMEJ-CBXNMNPBSA-N 0 0 432.476 3.182 50 30 IGEARN CCC(=O)N(Cc1cccc(C#N)c1)c1nn2c(nc(C)c(Cc3ccccc3)c2=O)[nH]1 ZINC000101878418 557304309 /nfs/dbraw/zinc/30/43/09/557304309.db2.gz IBKOEVYVAOOKJG-UHFFFAOYSA-N 0 0 426.480 3.132 50 30 IGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000002890723 557312254 /nfs/dbraw/zinc/31/22/54/557312254.db2.gz QSFVAVFFYAQEDZ-KRWDZBQOSA-N 0 0 429.542 3.012 50 30 IGEARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000033404445 557334181 /nfs/dbraw/zinc/33/41/81/557334181.db2.gz MLFPKMZXUYZQAB-SFHVURJKSA-N 0 0 429.567 3.214 50 30 IGEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102563096 557354392 /nfs/dbraw/zinc/35/43/92/557354392.db2.gz RFJSBMCTTBNEQH-LFVOPCPISA-N 0 0 429.538 3.476 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000102646846 557361036 /nfs/dbraw/zinc/36/10/36/557361036.db2.gz SWNOCRSUEBJXHO-WOOAAIBNSA-N 0 0 430.501 3.031 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000102704585 557366058 /nfs/dbraw/zinc/36/60/58/557366058.db2.gz VRQVENFYQRODFU-FDYMNBFWSA-N 0 0 446.569 3.446 50 30 IGEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2nnnn2Cc2ccco2)c1C#N ZINC000011684230 557366479 /nfs/dbraw/zinc/36/64/79/557366479.db2.gz HBUXXKGONIKOIL-UHFFFAOYSA-N 0 0 425.518 3.450 50 30 IGEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102747858 557378937 /nfs/dbraw/zinc/37/89/37/557378937.db2.gz KDDCZIZTFGGTSJ-HOGKFDNTSA-N 0 0 449.507 3.168 50 30 IGEARN CCOC(=O)c1nnn(N=Cc2ccc(Cl)cc2)c1OCC(=O)c1ccc(OC)cc1 ZINC000033428884 557396710 /nfs/dbraw/zinc/39/67/10/557396710.db2.gz DWUAZBPDYHACNC-FMCGGJTJSA-N 0 0 442.859 3.261 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102925220 557409717 /nfs/dbraw/zinc/40/97/17/557409717.db2.gz MMRYXTJNGCRHKX-JBCNATCCSA-N 0 0 440.927 3.402 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102928223 557410326 /nfs/dbraw/zinc/41/03/26/557410326.db2.gz KQHGAUBKOIUXLE-MOBKVPTQSA-N 0 0 438.499 3.278 50 30 IGEARN COc1cc(C2=NO[C@@]3(c4ccccc4NC3=O)[C@@H]2C(=O)c2ccco2)ccc1OCC#N ZINC000102898898 557411389 /nfs/dbraw/zinc/41/13/89/557411389.db2.gz SOHPKHMUQRBOQR-RDPSFJRHSA-N 0 0 443.415 3.272 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000103996716 557447291 /nfs/dbraw/zinc/44/72/91/557447291.db2.gz MNUCRNKASQHMCW-IUOUCKIRSA-N 0 0 437.492 3.477 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000104175852 557452212 /nfs/dbraw/zinc/45/22/12/557452212.db2.gz OWBISYYDKDZOHG-YDJIHCHBSA-N 0 0 437.452 3.005 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 ZINC000104199692 557453182 /nfs/dbraw/zinc/45/31/82/557453182.db2.gz ZAHMZBSJHOKBLX-JBCNATCCSA-N 0 0 441.480 3.176 50 30 IGEARN COc1cc2c(cc1OC)C1=NN[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 ZINC000003668384 560189298 /nfs/dbraw/zinc/18/92/98/560189298.db2.gz KKNLJPNGKFIUCA-KRWDZBQOSA-N 0 0 445.335 3.084 50 30 biogenic,in-vitro IGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(OC)c2OC)c1=O ZINC000002417336 562927550 /nfs/dbraw/zinc/92/75/50/562927550.db2.gz LXWWIOMXNQNSFF-LGJNPRDNSA-N 0 0 440.463 3.380 50 30 IGEARN CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000003287281 562933727 /nfs/dbraw/zinc/93/37/27/562933727.db2.gz OFVCCSDPCSVBBN-SFHVURJKSA-N 0 0 445.928 3.245 50 30 IGEARN C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O ZINC000003369842 562935000 /nfs/dbraw/zinc/93/50/00/562935000.db2.gz HHJZZYDUATZVDL-UHFFFAOYSA-N 0 0 434.930 3.127 50 30 aggregator IGEARN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-] ZINC000008397540 562949219 /nfs/dbraw/zinc/94/92/19/562949219.db2.gz NKZLYJFVDXSTAY-PXLXIMEGSA-N 0 0 440.508 3.215 50 30 IGEARN Cc1c(/N=C2\NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)c(=O)n(-c2ccccc2)n1C ZINC000008684508 562962163 /nfs/dbraw/zinc/96/21/63/562962163.db2.gz RGVATLKAUWAYBT-ATVHPVEESA-N 0 0 435.465 3.284 50 30 IGEARN Cc1ccc(NC(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1C ZINC000009860605 562977620 /nfs/dbraw/zinc/97/76/20/562977620.db2.gz AHDQRZZYCSMPLS-MOPGFXCFSA-N 0 0 429.567 3.354 50 30 IGEARN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 ZINC000000910838 568636755 /nfs/dbraw/zinc/63/67/55/568636755.db2.gz ARFGBDSTJQRUPC-ZCOIRKDISA-N 0 0 437.451 3.362 50 30 IGEARN COc1ccc(Cl)cc1NC(=O)N(C)CCc1noc(C(=O)NCc2ccccc2)n1 ZINC000082095481 568735851 /nfs/dbraw/zinc/73/58/51/568735851.db2.gz ZTAPRKBUTHZPJT-UHFFFAOYSA-N 0 0 443.891 3.382 50 30 IGEARN Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000005981445 568739926 /nfs/dbraw/zinc/73/99/26/568739926.db2.gz AVFZXEQZNCBPIC-QGZVFWFLSA-N 0 0 441.468 3.441 50 30 IGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 ZINC000003636897 568752300 /nfs/dbraw/zinc/75/23/00/568752300.db2.gz IUQTVIXPVFBHHM-BFUOFWGJSA-N 0 0 444.509 3.388 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1 ZINC000015396029 568761594 /nfs/dbraw/zinc/76/15/94/568761594.db2.gz HIAQZTUPJSERFD-UHFFFAOYSA-N 0 0 449.488 3.163 50 30 IGEARN N#Cc1c(SC[C@@H](O)CN2CCOCC2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001438857 568804339 /nfs/dbraw/zinc/80/43/39/568804339.db2.gz RBNURHOYKWWJGR-LBPRGKRZSA-N 0 0 429.489 3.486 50 30 IGEARN C=CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000006415542 568806484 /nfs/dbraw/zinc/80/64/84/568806484.db2.gz OHHSVTBWRAMRJR-HULNYRCFSA-N 0 0 428.525 3.482 50 30 IGEARN N#Cc1ccc(CN2CCN(C(=O)c3ccccc3I)CC2)cc1 ZINC000015742264 568818717 /nfs/dbraw/zinc/81/87/17/568818717.db2.gz RORVVFZLAGIBAH-UHFFFAOYSA-N 0 0 431.277 3.121 50 30 IGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 ZINC000011788887 568820804 /nfs/dbraw/zinc/82/08/04/568820804.db2.gz ZNWLZIGRSIMHCF-HXOBKFHXSA-N 0 0 432.536 3.194 50 30 IGEARN C=CCn1c(CN(C)Cc2ccc(OC)c(OC)c2OC)nnc1SC[C@@H]1CCCO1 ZINC000011815957 568820914 /nfs/dbraw/zinc/82/09/14/568820914.db2.gz UKCGAUXKKGXGJW-KRWDZBQOSA-N 0 0 448.589 3.393 50 30 IGEARN C=CCNC(=O)[C@@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccccc1 ZINC000016869461 568830416 /nfs/dbraw/zinc/83/04/16/568830416.db2.gz IDUONAQZGCJAQC-OAHLLOKOSA-N 0 0 437.521 3.014 50 30 IGEARN C=CCn1c(=O)c2c(nc1SCC(=O)NC[C@H]1CCCO1)sc1c2CCCCC1 ZINC000000630243 568831802 /nfs/dbraw/zinc/83/18/02/568831802.db2.gz KCVHSEHWURMFLC-CQSZACIVSA-N 0 0 433.599 3.300 50 30 IGEARN C=C(C)Cn1c(SCC(=O)OCC)nc2ccc(I)cc2c1=O ZINC000001117345 568832972 /nfs/dbraw/zinc/83/29/72/568832972.db2.gz MDGYVBPFLKVZRJ-UHFFFAOYSA-N 0 0 444.294 3.232 50 30 IGEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1 ZINC000002443934 568835898 /nfs/dbraw/zinc/83/58/98/568835898.db2.gz FRFQNZMKFLAVCQ-UHFFFAOYSA-N 0 0 437.525 3.181 50 30 IGEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)cc(Br)c1OCc1ccccc1 ZINC000006143382 568845675 /nfs/dbraw/zinc/84/56/75/568845675.db2.gz CQHXPDRJQMNOEN-UFFVCSGVSA-N 0 0 444.289 3.269 50 30 IGEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 ZINC000012987001 568895141 /nfs/dbraw/zinc/89/51/41/568895141.db2.gz NCUOJXAFZGRBSR-HNNXBMFYSA-N 0 0 439.537 3.377 50 30 IGEARN CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000001904773 568919514 /nfs/dbraw/zinc/91/95/14/568919514.db2.gz ZMGKUMFBVHLMSU-UHFFFAOYSA-N 0 0 439.537 3.318 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1 ZINC000006599902 568935442 /nfs/dbraw/zinc/93/54/42/568935442.db2.gz REUMFCBFJIDDKJ-FNWSHLARSA-N 0 0 441.509 3.462 50 30 IGEARN C=C1C(N2CCC(NC(=O)c3ccc(C#N)cc3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000065239193 569120102 /nfs/dbraw/zinc/12/01/02/569120102.db2.gz RQRKXLPTQIQJMZ-UHFFFAOYSA-N 0 0 448.548 3.234 50 30 IGEARN C[C@@H](C(=O)Nc1ccccc1C#N)N1C(=O)N[C@@](C)(c2ccccc2Br)C1=O ZINC000009883534 569149959 /nfs/dbraw/zinc/14/99/59/569149959.db2.gz ORGOIOFCEWFSKM-YUNKPMOVSA-N 0 0 441.285 3.115 50 30 IGEARN CCCOc1ccc(N2/C(=N/C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC ZINC000016741009 569160821 /nfs/dbraw/zinc/16/08/21/569160821.db2.gz QVHQAISYCVUBTD-RIFXBLHOSA-N 0 0 440.587 3.276 50 30 IGEARN CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000252601691 569193946 /nfs/dbraw/zinc/19/39/46/569193946.db2.gz FBKGVTOGKHEETE-SFHVURJKSA-N 0 0 441.509 3.462 50 30 IGEARN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1O ZINC000252622397 569201941 /nfs/dbraw/zinc/20/19/41/569201941.db2.gz NUOZXQZTJBLQNW-UHFFFAOYSA-N 0 0 441.536 3.021 50 30 IGEARN COC(=O)[C@]12O[C@]13C[C@H](c1cn(Cc4ccccc4)c4ccccc14)N(C)C[C@]3(C)OC2=O ZINC000252629935 569203862 /nfs/dbraw/zinc/20/38/62/569203862.db2.gz UQNWCSVKAOWFCG-CBRSEMLDSA-N 0 0 446.503 3.063 50 30 IGEARN C=CCNC(=O)c1c(N)n(Cc2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002265183 569216152 /nfs/dbraw/zinc/21/61/52/569216152.db2.gz UHJSSKHSRJYCAZ-UHFFFAOYSA-N 0 0 447.495 3.157 50 30 IGEARN COc1ccc(/C=N/n2c(C)nc3c4cc(Br)ccc4[nH]c3c2=O)cc1CO ZINC000002271282 569217649 /nfs/dbraw/zinc/21/76/49/569217649.db2.gz BXQLWIQBCBFFGS-LSFURLLWSA-N 0 0 441.285 3.332 50 30 IGEARN C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002276597 569217882 /nfs/dbraw/zinc/21/78/82/569217882.db2.gz YIRACIJMTWPXKL-IBGZPJMESA-N 0 0 431.471 3.432 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)OCC)nc2ccc(I)cc2c1=O ZINC000002360104 569286086 /nfs/dbraw/zinc/28/60/86/569286086.db2.gz LWGMKEYBJCXAMV-SNVBAGLBSA-N 0 0 444.294 3.231 50 30 IGEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OC)cc1 ZINC000009222346 569294371 /nfs/dbraw/zinc/29/43/71/569294371.db2.gz KTXJSJKNYMBHHL-XAYXJRQQSA-N 0 0 441.491 3.461 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859588 569303094 /nfs/dbraw/zinc/30/30/94/569303094.db2.gz BZGJRUJITMLHKG-SLNYWTKHSA-N 0 0 431.539 3.032 50 30 IGEARN CC(C)CNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 ZINC000013056820 569308287 /nfs/dbraw/zinc/30/82/87/569308287.db2.gz USCGRBQLGALMBT-UHFFFAOYSA-N 0 0 425.510 3.218 50 30 IGEARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(CCC#N)CCC(F)(F)F ZINC000079072058 569324590 /nfs/dbraw/zinc/32/45/90/569324590.db2.gz VGOVXAHIBKHRHB-UHFFFAOYSA-N 0 0 436.360 3.387 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1Cl ZINC000020059160 569333004 /nfs/dbraw/zinc/33/30/04/569333004.db2.gz ZWEPNJXOJAAVQM-MRXNPFEDSA-N 0 0 435.867 3.001 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000020262863 569358411 /nfs/dbraw/zinc/35/84/11/569358411.db2.gz IBKBOVKVBMQDJX-QFIPXVFZSA-N 0 0 432.476 3.343 50 30 IGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccc(F)c1 ZINC000020310164 569360118 /nfs/dbraw/zinc/36/01/18/569360118.db2.gz VRVJVRVIFPOKAO-NRFANRHFSA-N 0 0 442.487 3.460 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1ccncc1 ZINC000020358881 569361800 /nfs/dbraw/zinc/36/18/00/569361800.db2.gz JXOCCLVFAVOMKQ-FQEVSTJZSA-N 0 0 441.915 3.036 50 30 IGEARN CCOC(=O)c1nn(-c2ccc(F)cc2)cc1[C@@H]1c2sc(=O)[nH]c2SC[C@@H]1C#N ZINC000096306060 569392152 /nfs/dbraw/zinc/39/21/52/569392152.db2.gz WXYWWVPENJFYDO-IINYFYTJSA-N 0 0 430.486 3.315 50 30 IGEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3cc(C)ccc3OC)CC2)c1=O ZINC000096333426 569396519 /nfs/dbraw/zinc/39/65/19/569396519.db2.gz VMMXHMMJBRLECR-UHFFFAOYSA-N 0 0 448.527 3.085 50 30 IGEARN Cc1c(C#N)c(NC(=O)c2ccccc2I)sc1C(=O)N(C)C ZINC000002764536 569420623 /nfs/dbraw/zinc/42/06/23/569420623.db2.gz NZTMQYPGFRVDEP-UHFFFAOYSA-N 0 0 439.278 3.487 50 30 IGEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1cc(C)n(C)n1 ZINC000002783491 569421193 /nfs/dbraw/zinc/42/11/93/569421193.db2.gz KTQWDETYJZLKRC-UHFFFAOYSA-N 0 0 427.559 3.160 50 30 IGEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000002797457 569422118 /nfs/dbraw/zinc/42/21/18/569422118.db2.gz VFRZCSWCJVIQCZ-HXUWFJFHSA-N 0 0 425.437 3.331 50 30 IGEARN CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2Cc2ccccc2)nc1C(F)(F)F ZINC000003129628 569440512 /nfs/dbraw/zinc/44/05/12/569440512.db2.gz PJUXZYSFPVTZKW-UHFFFAOYSA-N 0 0 449.414 3.233 50 30 IGEARN CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(C)CCc1ccc(OC)c(OC)c1 ZINC000003293404 569444517 /nfs/dbraw/zinc/44/45/17/569444517.db2.gz VJIGCQJSXYPIRZ-KRWDZBQOSA-N 0 0 434.496 3.496 50 30 IGEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1 ZINC000254841962 569449692 /nfs/dbraw/zinc/44/96/92/569449692.db2.gz WMTVDJWAEWOAJO-UHFFFAOYSA-N 0 0 446.511 3.313 50 30 IGEARN CCOC(=O)[C@@H]1CSCCN1CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 ZINC000031580674 569456805 /nfs/dbraw/zinc/45/68/05/569456805.db2.gz RDPIDUGBSBLELX-IBGZPJMESA-N 0 0 444.532 3.024 50 30 IGEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NC(=O)NC1CCCCC1 ZINC000008707383 569470636 /nfs/dbraw/zinc/47/06/36/569470636.db2.gz YJPOMQAXMBFBHK-UHFFFAOYSA-N 0 0 434.949 3.487 50 30 IGEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000008768358 569474935 /nfs/dbraw/zinc/47/49/35/569474935.db2.gz SSQDRLUMCXFCFE-ROUKRRSUSA-N 0 0 428.510 3.041 50 30 IGEARN COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(OC)cc2[N+](=O)[O-])C[C@@H]1c1ccc(OC)cc1 ZINC000008846825 569479169 /nfs/dbraw/zinc/47/91/69/569479169.db2.gz CGPVEQLKXPLWBV-UTKZUKDTSA-N 0 0 426.425 3.454 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCO)C1=O ZINC000008869884 569480487 /nfs/dbraw/zinc/48/04/87/569480487.db2.gz NVMICVGCHBPDJQ-AREMUKBSSA-N 0 0 444.487 3.024 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nc4ccccc4s3)CC2)cc1 ZINC000008884014 569483121 /nfs/dbraw/zinc/48/31/21/569483121.db2.gz LDYYXUQEZCDQGM-UHFFFAOYSA-N 0 0 441.534 3.312 50 30 IGEARN C=CCc1cccc([C@@H]2OCCn3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000008971935 569492751 /nfs/dbraw/zinc/49/27/51/569492751.db2.gz JTINNEJPYTVEOV-DEOSSOPVSA-N 0 0 443.503 3.259 50 30 IGEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000009007635 569496201 /nfs/dbraw/zinc/49/62/01/569496201.db2.gz AZMNLHGMGBERAU-JBCNATCCSA-N 0 0 436.464 3.088 50 30 IGEARN C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc(C#N)cc1 ZINC000009011405 569496493 /nfs/dbraw/zinc/49/64/93/569496493.db2.gz SBKOZYBXPSOXHC-AWEZNQCLSA-N 0 0 443.415 3.131 50 30 IGEARN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000009042039 569497724 /nfs/dbraw/zinc/49/77/24/569497724.db2.gz MAMKWZAUMUCZPL-HXUWFJFHSA-N 0 0 436.487 3.230 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000009055765 569498900 /nfs/dbraw/zinc/49/89/00/569498900.db2.gz DYHAUYGXMZSJKB-UHFFFAOYSA-N 0 0 425.400 3.154 50 30 IGEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009070436 569500122 /nfs/dbraw/zinc/50/01/22/569500122.db2.gz FQHBZFWWBAUPKG-JBCNATCCSA-N 0 0 442.512 3.450 50 30 IGEARN N#Cc1ccsc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 ZINC000009209073 569511494 /nfs/dbraw/zinc/51/14/94/569511494.db2.gz ALSJHJGOAAZSGT-UHFFFAOYSA-N 0 0 436.584 3.310 50 30 IGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccc([N+](=O)[O-])c3)n1C(C)C)c2=O ZINC000009222271 569512706 /nfs/dbraw/zinc/51/27/06/569512706.db2.gz GXPRTQGNMSQXIT-LHLOQNFPSA-N 0 0 442.435 3.060 50 30 IGEARN CNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2cccc3ccccc32)c(OC)c1 ZINC000009234749 569513968 /nfs/dbraw/zinc/51/39/68/569513968.db2.gz ZVDUZICSPKVRDS-LPYMAVHISA-N 0 0 429.523 3.044 50 30 IGEARN C[C@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 ZINC000009380718 569527956 /nfs/dbraw/zinc/52/79/56/569527956.db2.gz GKZJAMKQIIUKJK-ZDBRSKDSSA-N 0 0 432.523 3.110 50 30 IGEARN O=C(COc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000009447472 569536001 /nfs/dbraw/zinc/53/60/01/569536001.db2.gz DWWXGYLQGHMSGU-XZHYIPMRSA-N 0 0 436.942 3.020 50 30 IGEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1 ZINC000009464709 569537771 /nfs/dbraw/zinc/53/77/71/569537771.db2.gz SCPLHUPWRMIXPJ-NRFANRHFSA-N 0 0 439.464 3.081 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000009488020 569539834 /nfs/dbraw/zinc/53/98/34/569539834.db2.gz FLJYEPFQIVKZHB-JLCFBVMHSA-N 0 0 448.479 3.425 50 30 IGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000009488264 569539900 /nfs/dbraw/zinc/53/99/00/569539900.db2.gz KHORGSUJGCWIGA-NPWLIUPYSA-N 0 0 438.590 3.436 50 30 IGEARN C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1N)C(=O)Nc1cccc(C#N)c1 ZINC000009500666 569541567 /nfs/dbraw/zinc/54/15/67/569541567.db2.gz UZSCVPOPSZNPEX-GFCCVEGCSA-N 0 0 428.905 3.215 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC000009510399 569542746 /nfs/dbraw/zinc/54/27/46/569542746.db2.gz UFXQPBCUOJFEMX-MDXMNTSKSA-N 0 0 438.880 3.370 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000009510599 569542829 /nfs/dbraw/zinc/54/28/29/569542829.db2.gz YWWNLTPTZDTSEL-VXAPJYQHSA-N 0 0 440.999 3.241 50 30 IGEARN CCOc1ccc(N(Cc2ccc(C#N)cc2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009530089 569544955 /nfs/dbraw/zinc/54/49/55/569544955.db2.gz RAQOJXZODIAJHJ-PMACEKPBSA-N 0 0 427.551 3.232 50 30 IGEARN CCOc1ccc(N(Cc2ccc(C#N)cc2)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009530088 569544969 /nfs/dbraw/zinc/54/49/69/569544969.db2.gz RAQOJXZODIAJHJ-UXHICEINSA-N 0 0 427.551 3.232 50 30 IGEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCOC ZINC000009556959 569546826 /nfs/dbraw/zinc/54/68/26/569546826.db2.gz CLRUTHLCACBBNM-RUZDIDTESA-N 0 0 434.492 3.131 50 30 IGEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCOC ZINC000009556979 569546828 /nfs/dbraw/zinc/54/68/28/569546828.db2.gz VVROYQCSKGVOGZ-AREMUKBSSA-N 0 0 446.503 3.297 50 30 IGEARN CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000009562754 569547360 /nfs/dbraw/zinc/54/73/60/569547360.db2.gz NWZRQJGEYMZFTH-SFHVURJKSA-N 0 0 445.928 3.245 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009580454 569548728 /nfs/dbraw/zinc/54/87/28/569548728.db2.gz NEGZNXYYZBCJGG-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000009580774 569548809 /nfs/dbraw/zinc/54/88/09/569548809.db2.gz CTKMAAWMUCIHRG-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc3n2CCCCC3)c1C#N ZINC000009647707 569556444 /nfs/dbraw/zinc/55/64/44/569556444.db2.gz HSJSIHSWPPTFTK-INIZCTEOSA-N 0 0 428.562 3.204 50 30 IGEARN CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(C#N)cc1 ZINC000009662023 569557086 /nfs/dbraw/zinc/55/70/86/569557086.db2.gz BUISEANPRQUORB-UHFFFAOYSA-N 0 0 443.525 3.149 50 30 IGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cn1c2ccccc2nc1C(F)(F)F ZINC000009662460 569557169 /nfs/dbraw/zinc/55/71/69/569557169.db2.gz OBBBURVUVPUGAU-UHFFFAOYSA-N 0 0 447.329 3.017 50 30 IGEARN C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009665023 569557513 /nfs/dbraw/zinc/55/75/13/569557513.db2.gz GZTXSLPHCCZARY-QWHCGFSZSA-N 0 0 432.575 3.173 50 30 IGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(OC)cc2)n(C)c1=O ZINC000009713316 569562581 /nfs/dbraw/zinc/56/25/81/569562581.db2.gz GJXLCXUPHAONIV-UHFFFAOYSA-N 0 0 427.464 3.000 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCCCc1nc(-c2cccs2)no1 ZINC000009930153 569573586 /nfs/dbraw/zinc/57/35/86/569573586.db2.gz XPPYORKUAURBLC-UHFFFAOYSA-N 0 0 439.541 3.437 50 30 IGEARN COc1cccc(NC(=O)COc2nc(N3CCCC3)c3c(c2C#N)CC(C)(C)OC3)c1 ZINC000071280024 569573607 /nfs/dbraw/zinc/57/36/07/569573607.db2.gz DMCSQBZVUKFNQE-UHFFFAOYSA-N 0 0 436.512 3.431 50 30 IGEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(C(F)(F)F)cc2)n(C)c1=O ZINC000010101749 569577832 /nfs/dbraw/zinc/57/78/32/569577832.db2.gz UPEWCWCVAPMBLF-UHFFFAOYSA-N 0 0 431.418 3.350 50 30 IGEARN N#Cc1c2c(sc1NC(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CCC2 ZINC000010337431 569581259 /nfs/dbraw/zinc/58/12/59/569581259.db2.gz PCKAQZODJSPHEE-UHFFFAOYSA-N 0 0 433.530 3.287 50 30 IGEARN CC(=O)c1cccc(N2C(=NC(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009510546 518424437 /nfs/dbraw/zinc/42/44/37/518424437.db2.gz UQOCFKWBLXQZFK-ZSBAHVMLSA-N 0 0 434.583 3.461 50 30 IGEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000001254471 518824243 /nfs/dbraw/zinc/82/42/43/518824243.db2.gz REWCKHLUIBAHJE-VBKFSLOCSA-N 0 0 426.567 3.380 50 30 IGEARN C=CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)N=C1SCC(=O)NCc1ccccc1 ZINC000000625415 518832169 /nfs/dbraw/zinc/83/21/69/518832169.db2.gz GBMGBHLHUABYAS-LDADJPATSA-N 0 0 437.521 3.176 50 30 IGEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@@H]3[C@H]2C1=O ZINC000013692780 518847448 /nfs/dbraw/zinc/84/74/48/518847448.db2.gz MDZHGXRGYUZIAU-BRSBDYLESA-N 0 0 443.341 3.436 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2C1=O ZINC000008883211 518848783 /nfs/dbraw/zinc/84/87/83/518848783.db2.gz TWEWQLZUDURPJQ-UHFFFAOYSA-N 0 0 441.369 3.320 50 30 IGEARN C=CCNC(=O)NC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1 ZINC000036189045 518906417 /nfs/dbraw/zinc/90/64/17/518906417.db2.gz HCMNCLZFTVQJDG-UHFFFAOYSA-N 0 0 432.889 3.217 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000036209577 518927667 /nfs/dbraw/zinc/92/76/67/518927667.db2.gz NVOHISPCNAPBNB-HXUWFJFHSA-N 0 0 425.554 3.010 50 30 IGEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000021712979 518929871 /nfs/dbraw/zinc/92/98/71/518929871.db2.gz XBGGHWJYIKFWNM-HXUWFJFHSA-N 0 0 441.553 3.011 50 30 IGEARN C=CCOC[C@H](O)CN(Cc1ccco1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156872 518995988 /nfs/dbraw/zinc/99/59/88/518995988.db2.gz MWQGWKBHNKADAO-OAHLLOKOSA-N 0 0 429.542 3.022 50 30 IGEARN C=CCOc1ccccc1/C=c1\sc2nc(/C=C/c3ccc(OC)c(OC)c3)nn2c1=O ZINC000016742088 519066105 /nfs/dbraw/zinc/06/61/05/519066105.db2.gz GIEVUVMWABOUSW-VEYSXCRSSA-N 0 0 447.516 3.451 50 30 IGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C(C(=O)OCC)=C(C)N2 ZINC000013114406 519081271 /nfs/dbraw/zinc/08/12/71/519081271.db2.gz AZDKDAYYLKIPII-INIZCTEOSA-N 0 0 441.509 3.229 50 30 IGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C(C(=O)OCC)=C(C)N2 ZINC000013114405 519081814 /nfs/dbraw/zinc/08/18/14/519081814.db2.gz AZDKDAYYLKIPII-MRXNPFEDSA-N 0 0 441.509 3.229 50 30 IGEARN C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000013137155 519083118 /nfs/dbraw/zinc/08/31/18/519083118.db2.gz JDMPAHJRGJIQFM-UHFFFAOYSA-N 0 0 446.573 3.418 50 30 IGEARN C=CCc1c(OCC(=O)Nc2cc(Cl)ccc2O)ccc2nc3n(c(=O)c21)CCC3 ZINC000020717463 519122877 /nfs/dbraw/zinc/12/28/77/519122877.db2.gz XNEGWXUFQQFQCX-UHFFFAOYSA-N 0 0 425.872 3.448 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](CC)(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000012849360 519139517 /nfs/dbraw/zinc/13/95/17/519139517.db2.gz YLSZDCOXKCEXMF-DVECYGJZSA-N 0 0 442.487 3.160 50 30 IGEARN C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCC(=O)N1CCOCC1 ZINC000001465377 519154041 /nfs/dbraw/zinc/15/40/41/519154041.db2.gz QJCLHMVOFKHALM-UHFFFAOYSA-N 0 0 445.541 3.401 50 30 IGEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000001058901 519182326 /nfs/dbraw/zinc/18/23/26/519182326.db2.gz KWSPFHDBAYVZED-UHFFFAOYSA-N 0 0 446.536 3.231 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000072191746 519226815 /nfs/dbraw/zinc/22/68/15/519226815.db2.gz VXQQGCLCAYAUMT-GFCCVEGCSA-N 0 0 446.558 3.352 50 30 IGEARN CC#CC(=O)N1CCC2(CC1)c1ccccc1[C@@H](NC(=O)CC)[C@@H]2OCc1cccnc1 ZINC000299761577 519330453 /nfs/dbraw/zinc/33/04/53/519330453.db2.gz LALRKDITXCNMMQ-RPBOFIJWSA-N 0 0 431.536 3.131 50 30 IGEARN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3occc3C)CC2)C1=O ZINC000011963155 519342373 /nfs/dbraw/zinc/34/23/73/519342373.db2.gz NLRXYPSTRLCJKN-AREMUKBSSA-N 0 0 447.535 3.387 50 30 IGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000022068798 519807657 /nfs/dbraw/zinc/80/76/57/519807657.db2.gz UZVPWFHMJWHVBH-CWTRNNRKSA-N 0 0 433.306 3.439 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000035880442 520211510 /nfs/dbraw/zinc/21/15/10/520211510.db2.gz URANUTUBYNJBMT-MMACOIQUSA-N 0 0 440.540 3.319 50 30 IGEARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1 ZINC000012913178 520352171 /nfs/dbraw/zinc/35/21/71/520352171.db2.gz UWSVVLRJNIMUSV-CSKARUKUSA-N 0 0 429.423 3.376 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019300862 520496288 /nfs/dbraw/zinc/49/62/88/520496288.db2.gz AJPZQZSDRCNVBV-IBGZPJMESA-N 0 0 428.441 3.491 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1 ZINC000013482430 520501739 /nfs/dbraw/zinc/50/17/39/520501739.db2.gz FPNNMCBFQCCFTR-CYFNAFFESA-N 0 0 427.497 3.261 50 30 IGEARN CCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(C)o3)[nH]2)s1 ZINC000020595766 520571222 /nfs/dbraw/zinc/57/12/22/520571222.db2.gz BHFHHMLQBRDVMF-FRKPEAEDSA-N 0 0 438.564 3.237 50 30 IGEARN CCOc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2c1 ZINC000012773781 521305595 /nfs/dbraw/zinc/30/55/95/521305595.db2.gz SLTHMYZETOOQLE-UHFFFAOYSA-N 0 0 430.511 3.139 50 30 IGEARN CCOC(=O)c1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC)c(OC)c3)NC2=O)cc1 ZINC000012125012 521479223 /nfs/dbraw/zinc/47/92/23/521479223.db2.gz MTKCUEFBJCZHKC-QNDYCBLQSA-N 0 0 441.509 3.045 50 30 IGEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[n+]2cccc([O-])c2)c1 ZINC000089969523 521497522 /nfs/dbraw/zinc/49/75/22/521497522.db2.gz HNCNVWUKJJWKRP-UHFFFAOYSA-O 0 0 446.936 3.187 50 30 IGEARN CCOC(=O)c1oc2ccc(Br)cc2c1Cn1nc(C)c(C)c(C#N)c1=O ZINC000021737005 521608039 /nfs/dbraw/zinc/60/80/39/521608039.db2.gz HDCJCJXFJINZPD-UHFFFAOYSA-N 0 0 430.258 3.466 50 30 IGEARN COc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc(Cl)c1OC ZINC000012812433 522160811 /nfs/dbraw/zinc/16/08/11/522160811.db2.gz PDDPPRPUVCDLNM-UHFFFAOYSA-N 0 0 437.905 3.080 50 30 IGEARN COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000000657152 522218914 /nfs/dbraw/zinc/21/89/14/522218914.db2.gz NVZYJYZWQRIHJY-XDJZYPBNSA-N 0 0 437.451 3.223 50 30 IGEARN COC(=O)c1ccccc1NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1 ZINC000012791348 522281767 /nfs/dbraw/zinc/28/17/67/522281767.db2.gz DPXCFRMJIUILPK-UHFFFAOYSA-N 0 0 449.488 3.076 50 30 IGEARN COC(=O)C1=Nc2nnnn2[C@H](c2ccc(Cl)cc2Cl)C1C(=O)c1cccs1 ZINC000010232434 522862928 /nfs/dbraw/zinc/86/29/28/522862928.db2.gz ZJPRCMOQKDTZKS-CQSZACIVSA-N 0 0 436.280 3.366 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000103972177 523275024 /nfs/dbraw/zinc/27/50/24/523275024.db2.gz PICFDAVXCDOIRO-YDJIHCHBSA-N 0 0 441.480 3.171 50 30 IGEARN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OC)c1 ZINC000004199404 523447146 /nfs/dbraw/zinc/44/71/46/523447146.db2.gz WSDZQBKQAQAITJ-XQNSMLJCSA-N 0 0 425.537 3.315 50 30 IGEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O ZINC000013653602 523489671 /nfs/dbraw/zinc/48/96/71/523489671.db2.gz VCCXMRCXIDVGCQ-PXNMLYILSA-N 0 0 425.256 3.412 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000012468691 523573573 /nfs/dbraw/zinc/57/35/73/523573573.db2.gz WUQMOCJWYXPFOO-HXUWFJFHSA-N 0 0 447.447 3.285 50 30 IGEARN COCCN1COc2ccc3c(c2C1)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O ZINC000012442525 523878720 /nfs/dbraw/zinc/87/87/20/523878720.db2.gz JHHUFHHHHBRKHK-ODLFYWEKSA-N 0 0 427.453 3.127 50 30 IGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1 ZINC000009635396 524033636 /nfs/dbraw/zinc/03/36/36/524033636.db2.gz SJBCMIXXUFEZIF-STZFKDTASA-N 0 0 431.492 3.280 50 30 IGEARN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000013691071 524172176 /nfs/dbraw/zinc/17/21/76/524172176.db2.gz SHXQHVUSGRRKBM-FQEVSTJZSA-N 0 0 448.479 3.217 50 30 IGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N(C)Cc3ccccc3)cc2)c(=O)c1C#N ZINC000021354748 524511215 /nfs/dbraw/zinc/51/12/15/524511215.db2.gz CCGFJBNRBNUTDF-UHFFFAOYSA-N 0 0 428.492 3.248 50 30 IGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)ccc2O1 ZINC000095346181 524975922 /nfs/dbraw/zinc/97/59/22/524975922.db2.gz XEYQQLDFDXCYJJ-YCRPNKLZSA-N 0 0 433.464 3.468 50 30 IGEARN C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000020486277 524995074 /nfs/dbraw/zinc/99/50/74/524995074.db2.gz ACNMDXXBEJJSEJ-NSHDSACASA-N 0 0 445.482 3.223 50 30 IGEARN COc1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@H]2NC=C2C(=O)CCCC2=O)cc1 ZINC000245276294 525268777 /nfs/dbraw/zinc/26/87/77/525268777.db2.gz RSSQKIFECVKXRP-KMDXXIMOSA-N 0 0 443.507 3.207 50 30 IGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(F)cc3)C2)cc1OC ZINC000018199084 525400224 /nfs/dbraw/zinc/40/02/24/525400224.db2.gz UTTPWGNREPAOKY-SPLOXXLWSA-N 0 0 435.459 3.432 50 30 IGEARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1ccccc1C#N ZINC000002956880 525555140 /nfs/dbraw/zinc/55/51/40/525555140.db2.gz RQQUOARCRFIWQV-UHFFFAOYSA-N 0 0 444.516 3.144 50 30 IGEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1C#N ZINC000012262391 525680685 /nfs/dbraw/zinc/68/06/85/525680685.db2.gz LFZGGTJMXXJGHT-UHFFFAOYSA-N 0 0 447.495 3.053 50 30 IGEARN Cc1c2c(cc3c1OCN([C@@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000054333105 525932554 /nfs/dbraw/zinc/93/25/54/525932554.db2.gz SUDRWRUIQQBSFD-DZHAGNFRSA-N 0 0 429.469 3.089 50 30 IGEARN Cc1c2c(cc3c1OCN([C@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000054333106 525933385 /nfs/dbraw/zinc/93/33/85/525933385.db2.gz SUDRWRUIQQBSFD-WKXPIEGGSA-N 0 0 429.469 3.089 50 30 IGEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc32)cc1 ZINC000009192783 525964463 /nfs/dbraw/zinc/96/44/63/525964463.db2.gz PTAWCHSPZCKRLO-VULFUBBASA-N 0 0 438.491 3.379 50 30 IGEARN COc1cccc(CNC(=O)CON=C2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1 ZINC000032936835 525972289 /nfs/dbraw/zinc/97/22/89/525972289.db2.gz JPJKVMGAPGIXRX-UHFFFAOYSA-N 0 0 428.464 3.151 50 30 IGEARN Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000012522916 526215542 /nfs/dbraw/zinc/21/55/42/526215542.db2.gz RBNPWDDBZLDXAF-UHFFFAOYSA-N 0 0 440.862 3.300 50 30 IGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000013554487 526401095 /nfs/dbraw/zinc/40/10/95/526401095.db2.gz YSKYGXACGDRDLS-NPWLIUPYSA-N 0 0 438.590 3.436 50 30 IGEARN N#CC1=C([O-])NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=NC12CCCC2 ZINC000095483270 526498363 /nfs/dbraw/zinc/49/83/63/526498363.db2.gz GBYPIHNNMMYBDO-JOCHJYFZSA-N 0 0 427.552 3.332 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3cc(F)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000247716905 526503511 /nfs/dbraw/zinc/50/35/11/526503511.db2.gz NWJZFSKIYHAFQR-DUOVIKOCSA-N 0 0 438.462 3.467 50 30 IGEARN N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000012683740 526733325 /nfs/dbraw/zinc/73/33/25/526733325.db2.gz CPKCNLZCJRKFQY-UHFFFAOYSA-N 0 0 437.546 3.433 50 30 IGEARN N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012593691 526769646 /nfs/dbraw/zinc/76/96/46/526769646.db2.gz QPUMXFSOUNKXEG-QHCPKHFHSA-N 0 0 430.489 3.248 50 30 IGEARN NC(=NOCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccnc(N2CCCCC2)c1 ZINC000048365585 526813351 /nfs/dbraw/zinc/81/33/51/526813351.db2.gz CERCZQNBJUAWSI-UHFFFAOYSA-N 0 0 437.422 3.246 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102886267 526951569 /nfs/dbraw/zinc/95/15/69/526951569.db2.gz DRRUVVIFLWMNEU-YDJIHCHBSA-N 0 0 432.436 3.303 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000009580819 526981579 /nfs/dbraw/zinc/98/15/79/526981579.db2.gz AFXGFICXEYNRNO-NMQZXRHPSA-N 0 0 436.942 3.020 50 30 IGEARN O=C(Cc1c(F)cccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000009448643 527196820 /nfs/dbraw/zinc/19/68/20/527196820.db2.gz WWJYTXDCEZCXHI-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012998660 527218957 /nfs/dbraw/zinc/21/89/57/527218957.db2.gz MEOAKRSYWXTGMD-UHFFFAOYSA-N 0 0 436.331 3.101 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000013557257 527221225 /nfs/dbraw/zinc/22/12/25/527221225.db2.gz AUAWAQRRTXSCDD-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000013555901 527275012 /nfs/dbraw/zinc/27/50/12/527275012.db2.gz REPMPITYJPCZMW-XCJAOTHZSA-N 0 0 434.970 3.180 50 30 IGEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000009510597 527300011 /nfs/dbraw/zinc/30/00/11/527300011.db2.gz YWWNLTPTZDTSEL-HYLQGWQCSA-N 0 0 440.999 3.241 50 30 IGEARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009443090 527603222 /nfs/dbraw/zinc/60/32/22/527603222.db2.gz UETHTEMITOLTMY-RMKNXTFCSA-N 0 0 444.465 3.394 50 30 IGEARN O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009662935 527611944 /nfs/dbraw/zinc/61/19/44/527611944.db2.gz UDPUKMWGNCQMCM-LFYBBSHMSA-N 0 0 426.538 3.204 50 30 IGEARN O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000021351941 527636492 /nfs/dbraw/zinc/63/64/92/527636492.db2.gz PSGKZWCEEVXCNW-NTEUORMPSA-N 0 0 442.497 3.498 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1 ZINC000009452685 527662332 /nfs/dbraw/zinc/66/23/32/527662332.db2.gz RVFJTAGKELLEKQ-MFHOCOOASA-N 0 0 442.562 3.277 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002796964 555822825 /nfs/dbraw/zinc/82/28/25/555822825.db2.gz ODGMOVPXAFHYCJ-HXUWFJFHSA-N 0 0 425.485 3.058 50 30 IGEARN Cc1cc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)ccc1Br ZINC000002877743 555853292 /nfs/dbraw/zinc/85/32/92/555853292.db2.gz XRXHPNDAAOXBCV-UHFFFAOYSA-N 0 0 436.331 3.228 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000006599817 556096483 /nfs/dbraw/zinc/09/64/83/556096483.db2.gz FBKGVTOGKHEETE-KYAFNBKBSA-N 0 0 441.509 3.462 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000008871798 556230055 /nfs/dbraw/zinc/23/00/55/556230055.db2.gz LZTVDMGWRAQXBZ-FQEVSTJZSA-N 0 0 441.915 3.036 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC ZINC000009272710 556271374 /nfs/dbraw/zinc/27/13/74/556271374.db2.gz VXBCOMYZUZGRED-NRFANRHFSA-N 0 0 441.480 3.246 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009379994 556286815 /nfs/dbraw/zinc/28/68/15/556286815.db2.gz NLDORYHQICJYPR-LJQANCHMSA-N 0 0 426.425 3.218 50 30 IGEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1cccs1 ZINC000013843797 556318453 /nfs/dbraw/zinc/31/84/53/556318453.db2.gz BSHBPSGQOSMUEN-QNNPSDNZSA-N 0 0 438.552 3.446 50 30 IGEARN CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011663161 556344395 /nfs/dbraw/zinc/34/43/95/556344395.db2.gz MKLVIBNMLUOEPW-HSZRJFAPSA-N 0 0 435.467 3.331 50 30 IGEARN O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc(N2CCOCC2)ccn1 ZINC000014095999 556367835 /nfs/dbraw/zinc/36/78/35/556367835.db2.gz UTHVHVVHOWDYND-UHFFFAOYSA-N 0 0 444.557 3.119 50 30 IGEARN CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000032579351 556404767 /nfs/dbraw/zinc/40/47/67/556404767.db2.gz DJVMGOMUKPTGKH-UHFFFAOYSA-N 0 0 449.536 3.012 50 30 IGEARN COc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1OCc1ccncc1 ZINC000032832297 556417346 /nfs/dbraw/zinc/41/73/46/556417346.db2.gz LUZSHSMETJEUQF-UHFFFAOYSA-N 0 0 432.480 3.417 50 30 IGEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2)c1C#N ZINC000032878854 556502560 /nfs/dbraw/zinc/50/25/60/556502560.db2.gz KRQJKCKSFKEWMK-QGZVFWFLSA-N 0 0 444.491 3.266 50 30 IGEARN Cc1ccc(S(=O)(=O)OCCOC(=O)C(O)(c2ccccc2)c2ccccc2)cc1 ZINC000015635928 556539236 /nfs/dbraw/zinc/53/92/36/556539236.db2.gz MTUSLQUNOCRIOP-UHFFFAOYSA-N 0 0 426.490 3.180 50 30 IGEARN COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccccc2C#N)cc1OC ZINC000011091917 556550198 /nfs/dbraw/zinc/55/01/98/556550198.db2.gz PULJDGKCBDPNSA-UHFFFAOYSA-N 0 0 425.304 3.159 50 30 IGEARN COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000015894391 556561980 /nfs/dbraw/zinc/56/19/80/556561980.db2.gz YXURCQSWPOBDNR-IBSNTXEOSA-N 0 0 436.599 3.263 50 30 IGEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NCCO)Nc3ccccc3)C2=O)cc1 ZINC000015930080 556565132 /nfs/dbraw/zinc/56/51/32/556565132.db2.gz WGJIROOKYHXEQT-LJQANCHMSA-N 0 0 427.526 3.110 50 30 IGEARN CC1=CC(=O)C=C/C1=N/OC1=C(O/N=C2/C=CC(=O)C=C2C)C(=O)c2ccccc2C1=O ZINC000103278914 556580102 /nfs/dbraw/zinc/58/01/02/556580102.db2.gz CHBMXZUHZNGNGV-DQIQZUARSA-N 0 0 428.400 3.193 50 30 IGEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859767 556664053 /nfs/dbraw/zinc/66/40/53/556664053.db2.gz CDNMBYXOLVPFLA-RTPYTOBHSA-N 0 0 432.523 3.385 50 30 IGEARN COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc(OC)c1OC ZINC000003315372 556809807 /nfs/dbraw/zinc/80/98/07/556809807.db2.gz PWURREHRQGWCMC-UHFFFAOYSA-N 0 0 430.482 3.320 50 30 IGEARN COc1cccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)c1 ZINC000096600541 556837603 /nfs/dbraw/zinc/83/76/03/556837603.db2.gz GHFVXCIDMOGUTM-LPYMAVHISA-N 0 0 436.508 3.104 50 30 IGEARN O=C1CS/C(=N/c2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)N1C[C@@H]1CCCO1 ZINC000019644405 556839115 /nfs/dbraw/zinc/83/91/15/556839115.db2.gz FMSCZZLRDRPWAU-HYKBBJGKSA-N 0 0 446.401 3.369 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000019927862 556945799 /nfs/dbraw/zinc/94/57/99/556945799.db2.gz DRCSYXVNQMIMIC-OAQYLSRUSA-N 0 0 442.462 3.265 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1 ZINC000020189554 556996077 /nfs/dbraw/zinc/99/60/77/556996077.db2.gz SWBBEDJJLUGOCK-LTDXDOBXSA-N 0 0 448.519 3.092 50 30 IGEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000046021805 557021384 /nfs/dbraw/zinc/02/13/84/557021384.db2.gz ZNHNEMUSDQUGST-OAQYLSRUSA-N 0 0 426.492 3.293 50 30 IGEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccccn3)CC2)c1 ZINC000046022064 557021578 /nfs/dbraw/zinc/02/15/78/557021578.db2.gz ZONYQMFCAXCPDN-UHFFFAOYSA-N 0 0 445.523 3.388 50 30 IGEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000046022200 557022033 /nfs/dbraw/zinc/02/20/33/557022033.db2.gz IIPOCZMOOSRIKI-OAQYLSRUSA-N 0 0 440.519 3.098 50 30 IGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1C)CC(=O)N2 ZINC000046074499 557030727 /nfs/dbraw/zinc/03/07/27/557030727.db2.gz WQSJIHPDZJGPFN-LLVKDONJSA-N 0 0 449.330 3.183 50 30 IGEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc1OC ZINC000046128363 557039073 /nfs/dbraw/zinc/03/90/73/557039073.db2.gz GHVJGIRERBYPSO-UHFFFAOYSA-N 0 0 434.452 3.226 50 30 IGEARN Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000048366214 557074835 /nfs/dbraw/zinc/07/48/35/557074835.db2.gz GLLRDBXXJVDMLS-UHFFFAOYSA-N 0 0 429.487 3.144 50 30 IGEARN Cn1c2nc(N=NCc3ccccc3)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000009160332 557136233 /nfs/dbraw/zinc/13/62/33/557136233.db2.gz KMEPERAMZALQOS-CVKSISIWSA-N 0 0 438.491 3.081 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000010963530 557178357 /nfs/dbraw/zinc/17/83/57/557178357.db2.gz LIPTVDXDLHXASA-UHFFFAOYSA-N 0 0 427.570 3.413 50 30 IGEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100874221 557196723 /nfs/dbraw/zinc/19/67/23/557196723.db2.gz IQOXNJYGZHRANO-VHXPQNKSSA-N 0 0 449.488 3.070 50 30 IGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)CCSc1ccccc1 ZINC000100875932 557197327 /nfs/dbraw/zinc/19/73/27/557197327.db2.gz NXBBDPDKSVNKBT-VZCXRCSSSA-N 0 0 433.580 3.146 50 30 IGEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 ZINC000169693431 557210544 /nfs/dbraw/zinc/21/05/44/557210544.db2.gz VIYHJHRYFQEKBG-STJTYLQHSA-N 0 0 427.497 3.347 50 30 IGEARN COc1cc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C ZINC000000804422 557224278 /nfs/dbraw/zinc/22/42/78/557224278.db2.gz ZBGQVPAFBNNKIG-KRWDZBQOSA-N 0 0 425.485 3.060 50 30 IGEARN CC(C)CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1 ZINC000100424480 557260629 /nfs/dbraw/zinc/26/06/29/557260629.db2.gz BYBHBKHHEZSTLX-UHFFFAOYSA-N 0 0 445.991 3.019 50 30 IGEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccc(OC)c(F)c3)C2=O)cc1 ZINC000100567392 557265013 /nfs/dbraw/zinc/26/50/13/557265013.db2.gz YAUPMKAUYTUKFG-AMAFCZHPSA-N 0 0 444.488 3.157 50 30 IGEARN COc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000100622463 557266270 /nfs/dbraw/zinc/26/62/70/557266270.db2.gz RCUCYYOVRSRRKV-JOCHJYFZSA-N 0 0 440.540 3.167 50 30 IGEARN N#Cc1ccc(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1Cl ZINC000014015614 557278629 /nfs/dbraw/zinc/27/86/29/557278629.db2.gz MRHWQRRJUADFQV-FQEVSTJZSA-N 0 0 427.869 3.322 50 30 IGEARN CCC(=O)N(Cc1ccc(C#N)cc1)c1nn2c(nc(C)c(Cc3ccccc3)c2=O)[nH]1 ZINC000101878373 557304329 /nfs/dbraw/zinc/30/43/29/557304329.db2.gz MFLGDJPCOMUFCQ-UHFFFAOYSA-N 0 0 426.480 3.132 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000002851520 557315885 /nfs/dbraw/zinc/31/58/85/557315885.db2.gz HOQDLNBUFKISCX-CQSZACIVSA-N 0 0 442.570 3.451 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F ZINC000102486903 557331461 /nfs/dbraw/zinc/33/14/61/557331461.db2.gz BJIIULZZOCNIRH-WOOAAIBNSA-N 0 0 430.501 3.031 50 30 IGEARN O=S(=O)(c1cccc(-c2csc(N=NCc3ccccc3F)n2)c1)N1CCOCC1 ZINC000033331377 557333597 /nfs/dbraw/zinc/33/35/97/557333597.db2.gz HQFBAQNKNZDXHA-XKZIYDEJSA-N 0 0 446.529 3.416 50 30 IGEARN CCOC(=O)c1nnn(N=Cc2ccc(F)cc2)c1OCC(=O)c1ccc(Cl)cc1 ZINC000033338114 557333811 /nfs/dbraw/zinc/33/38/11/557333811.db2.gz WATVEJXVHSGFAW-KSEXSDGBSA-N 0 0 430.823 3.391 50 30 IGEARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccccc1C#N ZINC000004835119 557337175 /nfs/dbraw/zinc/33/71/75/557337175.db2.gz KTUCANAGDAPKIO-UHFFFAOYSA-N 0 0 425.485 3.210 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102505386 557339520 /nfs/dbraw/zinc/33/95/20/557339520.db2.gz LFJQUVIZKAPBMQ-NHFXJNLRSA-N 0 0 432.436 3.303 50 30 IGEARN CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000023433368 557355648 /nfs/dbraw/zinc/35/56/48/557355648.db2.gz KHAIRGYFSPVLKZ-UHFFFAOYSA-N 0 0 443.507 3.257 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000102672824 557362827 /nfs/dbraw/zinc/36/28/27/557362827.db2.gz RGFPZEQXRZASNX-YMYHBSLRSA-N 0 0 432.542 3.450 50 30 IGEARN COc1cccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102673304 557362842 /nfs/dbraw/zinc/36/28/42/557362842.db2.gz MONGMCCYJHQDFN-LPDJZZSPSA-N 0 0 444.578 3.320 50 30 IGEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000100213100 557369150 /nfs/dbraw/zinc/36/91/50/557369150.db2.gz FBKGVTOGKHEETE-KGNHYALCSA-N 0 0 441.509 3.462 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)cc1 ZINC000100216530 557370578 /nfs/dbraw/zinc/37/05/78/557370578.db2.gz POXDQLKYMPONKU-IPVOUAOMSA-N 0 0 441.509 3.462 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102711961 557373996 /nfs/dbraw/zinc/37/39/96/557373996.db2.gz YIVKTDFKESXFNS-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C(=O)OC)cc3)S2)c1 ZINC000100248567 557390584 /nfs/dbraw/zinc/39/05/84/557390584.db2.gz WQZLOAKXWDFVOE-IPVOUAOMSA-N 0 0 441.509 3.462 50 30 IGEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(S(=O)(=O)c2ccc(Cl)cc2)c1=N ZINC000100633136 557391866 /nfs/dbraw/zinc/39/18/66/557391866.db2.gz UPVDUCOPEVWCRM-UHFFFAOYSA-N 0 0 440.912 3.109 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000102857461 557398827 /nfs/dbraw/zinc/39/88/27/557398827.db2.gz NETUDRZANOYAKQ-BXAQKGHLSA-N 0 0 429.494 3.453 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102862701 557403190 /nfs/dbraw/zinc/40/31/90/557403190.db2.gz GMDDZEXJLYFHOL-LFVOPCPISA-N 0 0 426.425 3.062 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102876959 557406267 /nfs/dbraw/zinc/40/62/67/557406267.db2.gz GTGCQEXDYHVYNT-CVCLFZMUSA-N 0 0 436.508 3.362 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102926182 557410095 /nfs/dbraw/zinc/41/00/95/557410095.db2.gz DPFMCYIVZSASJN-NHFXJNLRSA-N 0 0 432.436 3.303 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102926184 557410128 /nfs/dbraw/zinc/41/01/28/557410128.db2.gz DPFMCYIVZSASJN-YDJIHCHBSA-N 0 0 432.436 3.303 50 30 IGEARN COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000045939570 557548689 /nfs/dbraw/zinc/54/86/89/557548689.db2.gz YFBPTKLCXQTBQE-UHFFFAOYSA-N 0 0 448.479 3.268 50 30 IGEARN COC(=O)c1cc(S(C)(=O)=O)ccc1NC(=O)COc1ccc(Br)cc1 ZINC000328589817 557805568 /nfs/dbraw/zinc/80/55/68/557805568.db2.gz ALQDJPNGBXQXFJ-UHFFFAOYSA-N 0 0 442.287 3.306 50 30 IGEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1 ZINC000006073511 562946078 /nfs/dbraw/zinc/94/60/78/562946078.db2.gz WLXFXBKJXUXUQD-HNNXBMFYSA-N 0 0 427.888 3.013 50 30 IGEARN CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000008670584 562960712 /nfs/dbraw/zinc/96/07/12/562960712.db2.gz NWLCRJHSOYZHBJ-NRFANRHFSA-N 0 0 435.553 3.119 50 30 IGEARN Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cnn1-c1ccccc1 ZINC000009275666 562968781 /nfs/dbraw/zinc/96/87/81/562968781.db2.gz MEHNLUFNFXEUTA-OAQYLSRUSA-N 0 0 434.496 3.304 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000009436776 562971058 /nfs/dbraw/zinc/97/10/58/562971058.db2.gz JUOPEUGSOPBTQI-JOCHJYFZSA-N 0 0 444.443 3.337 50 30 IGEARN CC(C)c1ccc(NC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860540 562977648 /nfs/dbraw/zinc/97/76/48/562977648.db2.gz UJNAYPCDHJFMNG-PMACEKPBSA-N 0 0 443.594 3.481 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccc(F)cc2)CC1 ZINC000025538750 568664178 /nfs/dbraw/zinc/66/41/78/568664178.db2.gz LWTISULQXFPVOY-NRFANRHFSA-N 0 0 441.528 3.462 50 30 IGEARN CC(=O)OCCN(C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@H]12)C(C)=O ZINC000261492007 568734532 /nfs/dbraw/zinc/73/45/32/568734532.db2.gz PDRYIRDFTLDREO-ZHVUWXLNSA-N 0 0 429.557 3.479 50 30 IGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1 ZINC000003636898 568752217 /nfs/dbraw/zinc/75/22/17/568752217.db2.gz IUQTVIXPVFBHHM-DJJJIMSYSA-N 0 0 444.509 3.388 50 30 IGEARN CC[C@H]1Oc2cc([C@@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O ZINC000084735432 568800545 /nfs/dbraw/zinc/80/05/45/568800545.db2.gz CMKJGWSBLVHJJC-ZUOKHONESA-N 0 0 446.511 3.137 50 30 IGEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000006415545 568806566 /nfs/dbraw/zinc/80/65/66/568806566.db2.gz OHHSVTBWRAMRJR-SMTRIPRVSA-N 0 0 428.525 3.482 50 30 IGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1 ZINC000012020212 568821212 /nfs/dbraw/zinc/82/12/12/568821212.db2.gz ZVCNDIJGUZZOJD-GOSISDBHSA-N 0 0 426.557 3.468 50 30 IGEARN C=CCOc1ccc(-c2nc3s/c(=C4/c5ccccc5N(CCC)C4=O)c(=O)n3n2)cc1 ZINC000016736790 568830135 /nfs/dbraw/zinc/83/01/35/568830135.db2.gz MIWSYRFAAJRMOK-VXPUYCOJSA-N 0 0 444.516 3.057 50 30 IGEARN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)N=C1SCC(=O)NCc1ccccc1 ZINC000000625417 568832047 /nfs/dbraw/zinc/83/20/47/568832047.db2.gz GBMGBHLHUABYAS-PDGQHHTCSA-N 0 0 437.521 3.176 50 30 IGEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000000998304 568832601 /nfs/dbraw/zinc/83/26/01/568832601.db2.gz SXNFRUQJEMPBBE-UHFFFAOYSA-N 0 0 449.540 3.387 50 30 IGEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)SC1=S ZINC000001813718 568834292 /nfs/dbraw/zinc/83/42/92/568834292.db2.gz ANOSJBAHGQQTMU-HNENSFHCSA-N 0 0 435.530 3.429 50 30 IGEARN C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC ZINC000002184010 568834516 /nfs/dbraw/zinc/83/45/16/568834516.db2.gz KCSDRBJXFNXQAM-VGOFMYFVSA-N 0 0 442.287 3.232 50 30 IGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(C)c(Cl)c2)NC[C@@H]2CCCO2)cc1 ZINC000015828120 568841283 /nfs/dbraw/zinc/84/12/83/568841283.db2.gz FWBSWHJXKNXQSR-FQEVSTJZSA-N 0 0 442.947 3.471 50 30 IGEARN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc(C#N)cc1)c1ccc(C)cc1 ZINC000015861068 568848048 /nfs/dbraw/zinc/84/80/48/568848048.db2.gz DZUHHZQWMPSKMQ-UHFFFAOYSA-N 0 0 437.525 3.051 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 ZINC000024790724 568860805 /nfs/dbraw/zinc/86/08/05/568860805.db2.gz FPYPBFSNZGYMQG-GOSISDBHSA-N 0 0 425.444 3.202 50 30 IGEARN C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc32)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000024926100 568861142 /nfs/dbraw/zinc/86/11/42/568861142.db2.gz NDVPVJYOSOSHNG-KGLIPLIRSA-N 0 0 430.555 3.211 50 30 IGEARN CN(CC(=O)N[C@H](c1cccs1)c1ccccc1)S(=O)(=O)c1ccccc1C#N ZINC000013021420 568902220 /nfs/dbraw/zinc/90/22/20/568902220.db2.gz YIXZOPCVXYFHBT-NRFANRHFSA-N 0 0 425.535 3.146 50 30 IGEARN COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000245311092 568914613 /nfs/dbraw/zinc/91/46/13/568914613.db2.gz MIOABYCDAMJFBS-HSGJQSDISA-N 0 0 430.508 3.162 50 30 IGEARN C[C@@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(C#N)c3)cc2NC1=O ZINC000065078328 569100569 /nfs/dbraw/zinc/10/05/69/569100569.db2.gz XWBPNRGIHSBDPV-CYBMUJFWSA-N 0 0 429.523 3.041 50 30 IGEARN Cn1cc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C)c(-c2ccccc2)n1 ZINC000065099582 569105299 /nfs/dbraw/zinc/10/52/99/569105299.db2.gz YHUWLRYCONGHRQ-UHFFFAOYSA-N 0 0 429.509 3.485 50 30 IGEARN C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N)c1ccccc1 ZINC000036627713 569126321 /nfs/dbraw/zinc/12/63/21/569126321.db2.gz COGGSWOTZWKSHQ-MRXNPFEDSA-N 0 0 438.509 3.407 50 30 IGEARN N#Cc1ccc(Oc2ccc(NC(=O)N[C@H]3CCO[C@]4(CCS(=O)(=O)C4)C3)cc2)cc1 ZINC000170591930 569141013 /nfs/dbraw/zinc/14/10/13/569141013.db2.gz HSABUPAXBQSLFY-PGRDOPGGSA-N 0 0 441.509 3.208 50 30 IGEARN N#Cc1ccc(Oc2ccc(NC(=O)N[C@@H]3CCO[C@@]4(CCS(=O)(=O)C4)C3)cc2)cc1 ZINC000170591931 569141021 /nfs/dbraw/zinc/14/10/21/569141021.db2.gz HSABUPAXBQSLFY-GCJKJVERSA-N 0 0 441.509 3.208 50 30 IGEARN COc1cc(-c2nc3n(n2)[C@H](c2cccnc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000016943780 569166947 /nfs/dbraw/zinc/16/69/47/569166947.db2.gz AXOIFKDVGOKCQS-HXUWFJFHSA-N 0 0 433.468 3.388 50 30 IGEARN COc1ccccc1CC(=O)C=Cc1c(CCN(C)C(C)=O)cc2c(c1OC)OCO2 ZINC000002103837 569180134 /nfs/dbraw/zinc/18/01/34/569180134.db2.gz RHPFTBXGGWBCLO-MDZDMXLPSA-N 0 0 425.481 3.278 50 30 IGEARN N#Cc1c(NC(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)sc2c1CCCCC2 ZINC000027141629 569181095 /nfs/dbraw/zinc/18/10/95/569181095.db2.gz WEDXYYXHYBXLQQ-GOSISDBHSA-N 0 0 426.542 3.201 50 30 IGEARN Cn1c(=O)cc(Sc2nc(Cl)ccc2N=Cc2ccc(Cl)cc2O)n(C)c1=O ZINC000252601904 569193952 /nfs/dbraw/zinc/19/39/52/569193952.db2.gz FDPAQKXBAPAERP-UHFFFAOYSA-N 0 0 437.308 3.393 50 30 IGEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C(=Nc2ccccc2)S1 ZINC000252617769 569197768 /nfs/dbraw/zinc/19/77/68/569197768.db2.gz LABOGSCPWKSSCH-IBGZPJMESA-N 0 0 427.526 3.014 50 30 IGEARN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccccc3OC)S2)cc1 ZINC000252619409 569198151 /nfs/dbraw/zinc/19/81/51/569198151.db2.gz LOSNGPRXYPKGJF-KRWDZBQOSA-N 0 0 427.482 3.072 50 30 IGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1OC ZINC000008844472 569291241 /nfs/dbraw/zinc/29/12/41/569291241.db2.gz YVSJHCINNSHLCL-UHFFFAOYSA-N 0 0 436.443 3.332 50 30 IGEARN CN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000002420140 569301821 /nfs/dbraw/zinc/30/18/21/569301821.db2.gz AGTOAOHZBGHJKR-IBGZPJMESA-N 0 0 441.944 3.074 50 30 IGEARN N#Cc1ccc(CN2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)cc1 ZINC000013120661 569310868 /nfs/dbraw/zinc/31/08/68/569310868.db2.gz IZGBVRKGBGNFSL-UHFFFAOYSA-N 0 0 436.519 3.309 50 30 IGEARN CC(C)(C)[C@H](O)C[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1 ZINC000328591700 569317069 /nfs/dbraw/zinc/31/70/69/569317069.db2.gz SZXMUXPYIHOMQQ-BRWVUGGUSA-N 0 0 441.366 3.168 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl ZINC000020083767 569333800 /nfs/dbraw/zinc/33/38/00/569333800.db2.gz FXOXYMJIPYFYPK-IBGZPJMESA-N 0 0 430.888 3.234 50 30 IGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020264979 569358596 /nfs/dbraw/zinc/35/85/96/569358596.db2.gz BIJXNCYCRTWDSF-HSZRJFAPSA-N 0 0 448.519 3.162 50 30 IGEARN CCOC(=O)c1nn(-c2ccc(F)cc2)cc1[C@@H]1c2sc(=O)[nH]c2SC[C@H]1C#N ZINC000096306062 569392182 /nfs/dbraw/zinc/39/21/82/569392182.db2.gz WXYWWVPENJFYDO-QMTHXVAHSA-N 0 0 430.486 3.315 50 30 IGEARN C=CCOc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2 ZINC000002502630 569406011 /nfs/dbraw/zinc/40/60/11/569406011.db2.gz BHTHCBGAGRRECB-MRXNPFEDSA-N 0 0 434.286 3.478 50 30 IGEARN Cc1c(I)cnn1CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000002780847 569421132 /nfs/dbraw/zinc/42/11/32/569421132.db2.gz DYEGOIZEUKNAEJ-UHFFFAOYSA-N 0 0 426.283 3.247 50 30 IGEARN COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccncc1 ZINC000003348464 569447288 /nfs/dbraw/zinc/44/72/88/569447288.db2.gz ZIELXBKKKUSPPT-UHFFFAOYSA-N 0 0 440.554 3.139 50 30 IGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1ccccc1OC(F)F ZINC000031118471 569453716 /nfs/dbraw/zinc/45/37/16/569453716.db2.gz WEHHOUQQYCVLJA-UHFFFAOYSA-N 0 0 429.402 3.429 50 30 IGEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnn3C)CC(=O)O4)C2=O)c1OC ZINC000217986877 569455563 /nfs/dbraw/zinc/45/55/63/569455563.db2.gz VDIIGDMNCBPROJ-VUQQOUJSSA-N 0 0 432.432 3.495 50 30 IGEARN CCOC(=O)c1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000004045970 569458402 /nfs/dbraw/zinc/45/84/02/569458402.db2.gz JCELZPSKEJJCRI-SRZZPIQSSA-N 0 0 448.399 3.287 50 30 IGEARN C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1cccc(C#N)c1 ZINC000008726534 569472296 /nfs/dbraw/zinc/47/22/96/569472296.db2.gz AFCCWUXRWPJUKS-CQSZACIVSA-N 0 0 443.415 3.131 50 30 IGEARN COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCC3)n2C[C@H]2CCCO2)cc1 ZINC000008923925 569487135 /nfs/dbraw/zinc/48/71/35/569487135.db2.gz WIWLFAWFXCDISE-GOSISDBHSA-N 0 0 441.557 3.177 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000009008164 569496237 /nfs/dbraw/zinc/49/62/37/569496237.db2.gz WVUVWUXQUMLQNS-FQEVSTJZSA-N 0 0 442.537 3.057 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O ZINC000009019972 569496942 /nfs/dbraw/zinc/49/69/42/569496942.db2.gz CJJDKHXVKDSPAL-NRFANRHFSA-N 0 0 441.480 3.333 50 30 IGEARN CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009070449 569500072 /nfs/dbraw/zinc/50/00/72/569500072.db2.gz FQHBZFWWBAUPKG-MRJHHRETSA-N 0 0 442.512 3.450 50 30 IGEARN CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)CC2=O)cc1 ZINC000009125333 569504622 /nfs/dbraw/zinc/50/46/22/569504622.db2.gz SLSLEZFUGQWZLV-INIZCTEOSA-N 0 0 425.872 3.309 50 30 IGEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 ZINC000009157026 569508428 /nfs/dbraw/zinc/50/84/28/569508428.db2.gz RDUNNFVUKDBEER-UHFFFAOYSA-N 0 0 431.525 3.199 50 30 IGEARN C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009303651 569521062 /nfs/dbraw/zinc/52/10/62/569521062.db2.gz LRMHBBYFTLUQFZ-UHFFFAOYSA-N 0 0 428.499 3.468 50 30 IGEARN C=CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccn2)c(OC)c1 ZINC000009311760 569521878 /nfs/dbraw/zinc/52/18/78/569521878.db2.gz BFOBTEIBXGYIDU-SSDVNMTOSA-N 0 0 435.347 3.416 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009358917 569525661 /nfs/dbraw/zinc/52/56/61/569525661.db2.gz XMXXQPXSWQVYIX-OAQYLSRUSA-N 0 0 441.480 3.413 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNC(C)=O)cc1 ZINC000009380263 569527922 /nfs/dbraw/zinc/52/79/22/569527922.db2.gz RXHCICCJEIWATJ-IBGZPJMESA-N 0 0 428.872 3.063 50 30 IGEARN CC(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009448781 569536118 /nfs/dbraw/zinc/53/61/18/569536118.db2.gz PMULJQVOEVFKBT-VMDIXPSDSA-N 0 0 444.578 3.490 50 30 IGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1C#N ZINC000009463990 569537537 /nfs/dbraw/zinc/53/75/37/569537537.db2.gz RAXYHMKECNFYHD-UHFFFAOYSA-N 0 0 435.513 3.403 50 30 IGEARN C=CCNC(=O)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1 ZINC000009491615 569540419 /nfs/dbraw/zinc/54/04/19/569540419.db2.gz MYCGYFCXBNULNJ-UHFFFAOYSA-N 0 0 429.433 3.177 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC000009510397 569542764 /nfs/dbraw/zinc/54/27/64/569542764.db2.gz UFXQPBCUOJFEMX-XYBFLQDLSA-N 0 0 438.880 3.370 50 30 IGEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCOC ZINC000009556951 569546864 /nfs/dbraw/zinc/54/68/64/569546864.db2.gz VQBRCTRCUDHTTE-RUZDIDTESA-N 0 0 434.492 3.131 50 30 IGEARN C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009577888 569548249 /nfs/dbraw/zinc/54/82/49/569548249.db2.gz VZEJHVXNIBXMDA-SFHVURJKSA-N 0 0 433.497 3.245 50 30 IGEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)Cn2nnc(-c3ccccc3)n2)c1C#N ZINC000009665611 569557608 /nfs/dbraw/zinc/55/76/08/569557608.db2.gz FFWXSNQRUJZVSQ-UHFFFAOYSA-N 0 0 429.459 3.456 50 30 IGEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2cccc(F)c2)c1=O ZINC000009692725 569561149 /nfs/dbraw/zinc/56/11/49/569561149.db2.gz VHZFYYJTROYKER-UHFFFAOYSA-N 0 0 443.478 3.467 50 30 IGEARN CCOCCCn1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O ZINC000009885002 569572841 /nfs/dbraw/zinc/57/28/41/569572841.db2.gz IFQCCFVXHOZLQY-UHFFFAOYSA-N 0 0 428.539 3.487 50 30 IGEARN CCn1c(CSc2nc(C)cc(C)c2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000010393723 569581868 /nfs/dbraw/zinc/58/18/68/569581868.db2.gz SQJPWVBNXCSATI-UHFFFAOYSA-N 0 0 429.571 3.482 50 30 IGEARN CC1CCN(C(=O)CN2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCC4)CC2)CC1 ZINC000009410744 132316097 /nfs/dbraw/zinc/31/60/97/132316097.db2.gz CNTAXXVAVWDZLQ-UHFFFAOYSA-N 0 0 433.556 3.082 50 30 IGEARN COc1cccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)c1 ZINC000013608749 132351614 /nfs/dbraw/zinc/35/16/14/132351614.db2.gz YXBUNEFUSYKNNA-UHFFFAOYSA-N 0 0 447.583 3.410 50 30 IGEARN C#CCN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCc2ccccc2)=C1C ZINC000020569040 518265866 /nfs/dbraw/zinc/26/58/66/518265866.db2.gz HCQHAWOBDAKIHY-VWLOTQADSA-N 0 0 425.444 3.016 50 30 IGEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(OC)cc2)n(C)c1=O ZINC000009713317 518637386 /nfs/dbraw/zinc/63/73/86/518637386.db2.gz YVIPSHLVSFLPBL-UHFFFAOYSA-N 0 0 441.491 3.390 50 30 IGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CC1)C(=S)NC(C)C ZINC000036032224 518793567 /nfs/dbraw/zinc/79/35/67/518793567.db2.gz CVTPATSYCAJVEP-UHFFFAOYSA-N 0 0 432.615 3.463 50 30 IGEARN C=CCN1C2=C(C(=O)N(CCc3ccccc3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000035834835 518855803 /nfs/dbraw/zinc/85/58/03/518855803.db2.gz ZJYOBYPVNYTLQV-QHCPKHFHSA-N 0 0 433.508 3.295 50 30 IGEARN C=CCN1c2ccccc2[C@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCOC)C1=O ZINC000008867337 518881152 /nfs/dbraw/zinc/88/11/52/518881152.db2.gz UTEPMJNWKSFDBE-SANMLTNESA-N 0 0 444.487 3.288 50 30 IGEARN C=CCNC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C ZINC000021324951 518885665 /nfs/dbraw/zinc/88/56/65/518885665.db2.gz YFVQOWLTVXRZSF-UHFFFAOYSA-N 0 0 436.556 3.102 50 30 IGEARN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)N2CCN(C(C)=O)CC2)cc1 ZINC000037558326 518902518 /nfs/dbraw/zinc/90/25/18/518902518.db2.gz PIXKHLFXHPDXGT-UHFFFAOYSA-N 0 0 448.567 3.130 50 30 IGEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2n[nH]c(=O)c3ccccc32)cc1OC ZINC000009986668 519033954 /nfs/dbraw/zinc/03/39/54/519033954.db2.gz ZSPRNHDHQYWFMC-GOSISDBHSA-N 0 0 449.507 3.318 50 30 IGEARN C=CCc1c(OCC(=O)Nc2ccc(OC)cc2OC)ccc2nc3n(c(=O)c21)CCC3 ZINC000020762316 519123130 /nfs/dbraw/zinc/12/31/30/519123130.db2.gz AERWCQSRWMQWIM-UHFFFAOYSA-N 0 0 435.480 3.106 50 30 IGEARN C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccs3)cc2)c2ccccc21 ZINC000033106803 519151526 /nfs/dbraw/zinc/15/15/26/519151526.db2.gz UBCYMVJWWQXYTE-UHFFFAOYSA-N 0 0 431.517 3.389 50 30 IGEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)NC1CCCC1 ZINC000065320163 519163918 /nfs/dbraw/zinc/16/39/18/519163918.db2.gz ZOLVCJDXVKBMSV-UHFFFAOYSA-N 0 0 433.603 3.180 50 30 IGEARN C=CCn1c(SCC(=O)c2ccc(O)cc2O)nnc1[C@H]1COc2ccccc2O1 ZINC000021163885 519232405 /nfs/dbraw/zinc/23/24/05/519232405.db2.gz DKOSARJYUGPMHV-LJQANCHMSA-N 0 0 425.466 3.363 50 30 IGEARN C=CCn1c(S[C@@H](C)C(=O)OCC)nc2ccc(I)cc2c1=O ZINC000002360106 519253238 /nfs/dbraw/zinc/25/32/38/519253238.db2.gz LWGMKEYBJCXAMV-JTQLQIEISA-N 0 0 444.294 3.231 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ncc(C)s2)c1C ZINC000021807321 519272106 /nfs/dbraw/zinc/27/21/06/519272106.db2.gz NUXLFACZCWRSPS-UHFFFAOYSA-N 0 0 434.525 3.389 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000033936488 520211970 /nfs/dbraw/zinc/21/19/70/520211970.db2.gz CJLKVARVSZTLMS-CFSSXQINSA-N 0 0 427.497 3.261 50 30 IGEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1 ZINC000008443000 520528482 /nfs/dbraw/zinc/52/84/82/520528482.db2.gz HQDWQWUYEGISSY-IBGZPJMESA-N 0 0 434.452 3.334 50 30 IGEARN CCN(CCC#N)c1ccc([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c(C)c1 ZINC000012741251 520980229 /nfs/dbraw/zinc/98/02/29/520980229.db2.gz RRYMMAHSDBXUKQ-JOCHJYFZSA-N 0 0 445.527 3.342 50 30 IGEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1 ZINC000012468671 521464479 /nfs/dbraw/zinc/46/44/79/521464479.db2.gz RRLYQZQSBSCDSD-APPAOHSRSA-N 0 0 439.537 3.303 50 30 IGEARN COc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)ccc1OCC(N)=O ZINC000001254828 521990228 /nfs/dbraw/zinc/99/02/28/521990228.db2.gz DUVCHXFMZHJQIQ-ODCIPOBUSA-N 0 0 427.313 3.187 50 30 IGEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009086332 522172702 /nfs/dbraw/zinc/17/27/02/522172702.db2.gz JOOYMSQXXGQART-YJBOKZPZSA-N 0 0 427.478 3.292 50 30 IGEARN CN(CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000012890359 522452029 /nfs/dbraw/zinc/45/20/29/522452029.db2.gz ZPZQCFAMSSKOKK-XMMPIXPASA-N 0 0 445.544 3.353 50 30 IGEARN CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000012817142 522517373 /nfs/dbraw/zinc/51/73/73/522517373.db2.gz CBMJIRCHIZXSEX-UHFFFAOYSA-N 0 0 445.445 3.286 50 30 IGEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccncc3)C2)cc(OC)c1OC ZINC000018198226 522921512 /nfs/dbraw/zinc/92/15/12/522921512.db2.gz QIICJGSABZLDQD-QKKBWIMNSA-N 0 0 433.468 3.115 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102519072 523274472 /nfs/dbraw/zinc/27/44/72/523274472.db2.gz HZZWMBFYLUYZRJ-NHFXJNLRSA-N 0 0 440.452 3.370 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000103972181 523275156 /nfs/dbraw/zinc/27/51/56/523275156.db2.gz PICFDAVXCDOIRO-NHFXJNLRSA-N 0 0 441.480 3.171 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102876966 523376971 /nfs/dbraw/zinc/37/69/71/523376971.db2.gz GTGCQEXDYHVYNT-RXTQHAMCSA-N 0 0 436.508 3.362 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1F ZINC000013685284 523554969 /nfs/dbraw/zinc/55/49/69/523554969.db2.gz OWUOLPGOUGVRGT-IBGZPJMESA-N 0 0 425.416 3.292 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1F ZINC000013693251 523557158 /nfs/dbraw/zinc/55/71/58/523557158.db2.gz MNZUHISZZJXJOH-FQEVSTJZSA-N 0 0 436.443 3.094 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1 ZINC000239173759 523665237 /nfs/dbraw/zinc/66/52/37/523665237.db2.gz OPNOQFNEPIKROC-QKMWGZLOSA-N 0 0 447.553 3.329 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000004766579 523970237 /nfs/dbraw/zinc/97/02/37/523970237.db2.gz CGHZQIVZAPHRKH-LLSQANQASA-N 0 0 447.915 3.143 50 30 IGEARN COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)c(F)c1 ZINC000039532656 524033375 /nfs/dbraw/zinc/03/33/75/524033375.db2.gz OMKPMLSXWQPQRU-HSZRJFAPSA-N 0 0 440.559 3.026 50 30 IGEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)c1 ZINC000002257814 524155544 /nfs/dbraw/zinc/15/55/44/524155544.db2.gz NEIWTELZCLFUEA-JAGRMCENSA-N 0 0 428.496 3.266 50 30 IGEARN COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000000861206 524171677 /nfs/dbraw/zinc/17/16/77/524171677.db2.gz MEHNCGXLNKGMRW-BTYIYWSLSA-N 0 0 427.497 3.394 50 30 IGEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000013689874 524803513 /nfs/dbraw/zinc/80/35/13/524803513.db2.gz MTLLHEAVTNPDCL-NRFANRHFSA-N 0 0 432.480 3.219 50 30 IGEARN Cc1cc(N2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)n2c3ccccc3nc2c1C#N ZINC000012629862 525078301 /nfs/dbraw/zinc/07/83/01/525078301.db2.gz XKKWYPVXDQKJID-OALUTQOASA-N 0 0 444.583 3.294 50 30 IGEARN Cc1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 ZINC000059442804 525328972 /nfs/dbraw/zinc/32/89/72/525328972.db2.gz LCOOXVRYAJMZAB-SRZZPIQSSA-N 0 0 433.432 3.485 50 30 IGEARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1 ZINC000008626125 525487331 /nfs/dbraw/zinc/48/73/31/525487331.db2.gz HPQGWJFYQKDTGS-UHFFFAOYSA-N 0 0 442.537 3.266 50 30 IGEARN CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000021461360 525550351 /nfs/dbraw/zinc/55/03/51/525550351.db2.gz LXMNXHYXVVTRLF-OXQOHEQNSA-N 0 0 439.537 3.289 50 30 IGEARN Cc1ccc(S(=O)(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1 ZINC000012366831 525621007 /nfs/dbraw/zinc/62/10/07/525621007.db2.gz ITSLINPVUWRCFB-LJQANCHMSA-N 0 0 449.525 3.337 50 30 IGEARN Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000059159518 525626459 /nfs/dbraw/zinc/62/64/59/525626459.db2.gz JKTDZNFUKHUULD-RCCKNPSSSA-N 0 0 430.507 3.075 50 30 IGEARN C[C@@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000008929152 525894488 /nfs/dbraw/zinc/89/44/88/525894488.db2.gz BXTMZLBKKMSJJG-MRXNPFEDSA-N 0 0 445.475 3.375 50 30 IGEARN Cc1c2c(cc3c1OCN([C@@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C/c1ccccc1F)O2 ZINC000054333113 525932453 /nfs/dbraw/zinc/93/24/53/525932453.db2.gz LUJPZBRHWHANOG-OSSOMXAKSA-N 0 0 429.469 3.089 50 30 IGEARN Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1I ZINC000012372162 526268922 /nfs/dbraw/zinc/26/89/22/526268922.db2.gz LOEKYNOSSZUPNY-UHFFFAOYSA-N 0 0 426.283 3.165 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000013555362 526457327 /nfs/dbraw/zinc/45/73/27/526457327.db2.gz WLOFSCXKPNRHFK-VTYIWZSASA-N 0 0 442.606 3.349 50 30 IGEARN N#CCCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000036359695 526460379 /nfs/dbraw/zinc/46/03/79/526460379.db2.gz RUUUNMIYYOCAGN-QFIPXVFZSA-N 0 0 431.496 3.077 50 30 IGEARN N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000012992762 526511546 /nfs/dbraw/zinc/51/15/46/526511546.db2.gz JSGSIHYWVZOWIQ-GOSISDBHSA-N 0 0 438.322 3.159 50 30 IGEARN N#Cc1c2c(sc1NC(=O)CN1CCN(Cc3nc4ccccc4s3)CC1)CCC2 ZINC000022799484 526532676 /nfs/dbraw/zinc/53/26/76/526532676.db2.gz KRRBNYLGRVAUQG-UHFFFAOYSA-N 0 0 437.594 3.474 50 30 IGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N(Cc2ccccc2F)C2CC2)CC1 ZINC000012763750 526749308 /nfs/dbraw/zinc/74/93/08/526749308.db2.gz MMHGIPWWTQHCCO-UHFFFAOYSA-N 0 0 441.528 3.289 50 30 IGEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000035457539 526776731 /nfs/dbraw/zinc/77/67/31/526776731.db2.gz KVRUJGBFOHGDTK-UHFFFAOYSA-N 0 0 440.931 3.342 50 30 IGEARN Cc1sc2nc(CN3CCOCC3)nc(N3CCc4c(C#N)c(N)sc4C3)c2c1C ZINC000012806721 526891633 /nfs/dbraw/zinc/89/16/33/526891633.db2.gz GKDHNZUTPXYQQD-UHFFFAOYSA-N 0 0 440.598 3.218 50 30 IGEARN Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(C#N)c(C)c1C ZINC000012608442 527019202 /nfs/dbraw/zinc/01/92/02/527019202.db2.gz RHVFWEKOIYGAIS-UHFFFAOYSA-N 0 0 444.582 3.394 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000013557253 527220995 /nfs/dbraw/zinc/22/09/95/527220995.db2.gz AUAWAQRRTXSCDD-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012947373 527257665 /nfs/dbraw/zinc/25/76/65/527257665.db2.gz NBMOKJJPHVZMAU-UHFFFAOYSA-N 0 0 425.432 3.357 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000009045972 527285183 /nfs/dbraw/zinc/28/51/83/527285183.db2.gz VBZKAYQKUNDJPT-BZHIBMDNSA-N 0 0 434.970 3.180 50 30 IGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1 ZINC000013692980 527605635 /nfs/dbraw/zinc/60/56/35/527605635.db2.gz RVWMMRHZOQBANY-FQEVSTJZSA-N 0 0 437.475 3.041 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000012776148 527671360 /nfs/dbraw/zinc/67/13/60/527671360.db2.gz OZKMBEPJLQNUJQ-FQEVSTJZSA-N 0 0 441.915 3.036 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000095536879 527672301 /nfs/dbraw/zinc/67/23/01/527672301.db2.gz PQKYWFSJUVZYOK-HXUWFJFHSA-N 0 0 432.436 3.460 50 30 IGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000000703107 555543610 /nfs/dbraw/zinc/54/36/10/555543610.db2.gz CEEGVYLTFVNCTN-LIRRHRJNSA-N 0 0 427.478 3.277 50 30 IGEARN CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1I ZINC000000941104 555587077 /nfs/dbraw/zinc/58/70/77/555587077.db2.gz XGCBBFKNLQDAJQ-RQZCQDPDSA-N 0 0 428.299 3.145 50 30 IGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002055290 555730369 /nfs/dbraw/zinc/73/03/69/555730369.db2.gz HGVFIQRDOFAQPW-NRFANRHFSA-N 0 0 429.513 3.497 50 30 IGEARN COCCCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002254939 555762758 /nfs/dbraw/zinc/76/27/58/555762758.db2.gz AYDNWOHMGYBRSY-LGJNPRDNSA-N 0 0 436.903 3.469 50 30 IGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000002796932 555822842 /nfs/dbraw/zinc/82/28/42/555822842.db2.gz ZKJQWOABIJSRPF-LJQANCHMSA-N 0 0 431.876 3.075 50 30 IGEARN C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1cc(Cl)c(C)n1 ZINC000002733949 556135458 /nfs/dbraw/zinc/13/54/58/556135458.db2.gz GUPZKYQMADIXCD-UHFFFAOYSA-N 0 0 431.949 3.039 50 30 IGEARN CCOC(=O)COc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000008994070 556239278 /nfs/dbraw/zinc/23/92/78/556239278.db2.gz UKVCCKGEPQJLKE-JOCHJYFZSA-N 0 0 443.496 3.168 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC ZINC000009274234 556271805 /nfs/dbraw/zinc/27/18/05/556271805.db2.gz YVMIECBNUPVTBR-NRFANRHFSA-N 0 0 441.480 3.246 50 30 IGEARN N#CCn1c(COC(=O)c2ccc(Cl)c(N)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000014255445 556410628 /nfs/dbraw/zinc/41/06/28/556410628.db2.gz FVAFJZCGASYUHH-UHFFFAOYSA-N 0 0 428.901 3.453 50 30 IGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000003100692 556521159 /nfs/dbraw/zinc/52/11/59/556521159.db2.gz SSTKNDXRYKEYRM-FQEVSTJZSA-N 0 0 428.441 3.309 50 30 IGEARN C=CCn1c(SCc2nc3ccccc3n2C(F)F)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032901658 556537201 /nfs/dbraw/zinc/53/72/01/556537201.db2.gz OUXSSMCSFMVLCR-LBPRGKRZSA-N 0 0 439.513 3.403 50 30 IGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000032905226 556547818 /nfs/dbraw/zinc/54/78/18/556547818.db2.gz CHTQGFRHIDMONH-LJQANCHMSA-N 0 0 439.471 3.244 50 30 IGEARN Cc1ccccc1-n1cnnc1SCC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000072307142 556561265 /nfs/dbraw/zinc/56/12/65/556561265.db2.gz PDQUIBPNCSLNFZ-OAQYLSRUSA-N 0 0 432.553 3.077 50 30 IGEARN CCN=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000015930056 556565070 /nfs/dbraw/zinc/56/50/70/556565070.db2.gz KCABGURKQYBMHO-SFHVURJKSA-N 0 0 427.482 3.086 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033834256 556568355 /nfs/dbraw/zinc/56/83/55/556568355.db2.gz ZBOHYJTWBWRBEC-QHLBDZCJSA-N 0 0 442.468 3.161 50 30 IGEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000033936342 556569725 /nfs/dbraw/zinc/56/97/25/556569725.db2.gz RCPKNPDCYVEQEE-WYAVIUHXSA-N 0 0 447.553 3.497 50 30 IGEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc3c(c2)OCCO3)cc1 ZINC000032972745 556591506 /nfs/dbraw/zinc/59/15/06/556591506.db2.gz QPGBUPFEHSSUOJ-UHFFFAOYSA-N 0 0 449.511 3.215 50 30 IGEARN CCN(CCCNc1nc2ccccc2nc1[C@@H](C#N)C(=O)OC)C(=O)OC(C)(C)C ZINC000032913355 556598160 /nfs/dbraw/zinc/59/81/60/556598160.db2.gz OZKABBGUTADYDG-OAHLLOKOSA-N 0 0 427.505 3.469 50 30 IGEARN C=C1C(=NS(=O)(=O)c2ccc(OC)cc2)C(C)=CC(=O)C1S(=O)(=O)c1ccccc1 ZINC000100565051 556621079 /nfs/dbraw/zinc/62/10/79/556621079.db2.gz RELWXGQJZINVCB-XDOYNYLZSA-N 0 0 445.518 3.102 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000017139136 556669374 /nfs/dbraw/zinc/66/93/74/556669374.db2.gz COQGASPDYZXHKP-HXUWFJFHSA-N 0 0 427.453 3.024 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000017138996 556669419 /nfs/dbraw/zinc/66/94/19/556669419.db2.gz NGEIFIZPKRAUIH-NRFANRHFSA-N 0 0 441.480 3.246 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000011907173 556671839 /nfs/dbraw/zinc/67/18/39/556671839.db2.gz PAJRKAGTNUDLCR-HEBPFEOISA-N 0 0 438.933 3.323 50 30 IGEARN O=C(c1cccs1)C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000011914283 556673635 /nfs/dbraw/zinc/67/36/35/556673635.db2.gz ZFTKLPCBIZPDIR-XJKSGUPXSA-N 0 0 437.926 3.167 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1 ZINC000011982100 556678596 /nfs/dbraw/zinc/67/85/96/556678596.db2.gz XFWGDMDQLJTXOW-UHFFFAOYSA-N 0 0 437.901 3.323 50 30 IGEARN N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)c(C#N)c1-c1ccccc1 ZINC000001009892 556761923 /nfs/dbraw/zinc/76/19/23/556761923.db2.gz VCCZGEJFPUCZAZ-SFHVURJKSA-N 0 0 425.473 3.498 50 30 IGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000019634008 556833943 /nfs/dbraw/zinc/83/39/43/556833943.db2.gz XIUBFOXEKKWPSD-NYSBEXSLSA-N 0 0 441.524 3.188 50 30 IGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019635762 556835111 /nfs/dbraw/zinc/83/51/11/556835111.db2.gz ZBOHYJTWBWRBEC-WILYLXEWSA-N 0 0 442.468 3.161 50 30 IGEARN CCOC(=O)c1ccc(-c2ccc(/C=N\NS(=O)(=O)c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000019637895 556836178 /nfs/dbraw/zinc/83/61/78/556836178.db2.gz MUTFLCALXOAJHW-BKUYFWCQSA-N 0 0 443.437 3.344 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000096832990 556846987 /nfs/dbraw/zinc/84/69/87/556846987.db2.gz RORZZEAZUHHOQE-HXUWFJFHSA-N 0 0 432.436 3.460 50 30 IGEARN CC(C)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCN2CCOCC2)cc1 ZINC000046134230 557040768 /nfs/dbraw/zinc/04/07/68/557040768.db2.gz XZBMZIGUXGBXDE-UHFFFAOYSA-N 0 0 438.528 3.069 50 30 IGEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046134725 557041216 /nfs/dbraw/zinc/04/12/16/557041216.db2.gz NIECDTLWVKNBQR-UHFFFAOYSA-N 0 0 448.926 3.408 50 30 IGEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCc3ccccc3)cc2)c(=O)c1=O ZINC000033272714 557052515 /nfs/dbraw/zinc/05/25/15/557052515.db2.gz KXSIERMCRJGWBC-UHFFFAOYSA-N 0 0 425.488 3.328 50 30 IGEARN CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccn2)C2=C1C(=O)CC(C)(C)C2 ZINC000017364044 557074064 /nfs/dbraw/zinc/07/40/64/557074064.db2.gz KYWBNGMXGUKDQG-LJQANCHMSA-N 0 0 425.407 3.114 50 30 IGEARN COc1ccccc1NC(=O)COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 ZINC000098087151 557123554 /nfs/dbraw/zinc/12/35/54/557123554.db2.gz MICHVFBCPHWHHQ-AFUMVMLFSA-N 0 0 429.432 3.343 50 30 IGEARN CN1NC(=O)C(=NNc2ccc(Br)cc2)C1=NC(=O)c1ccc(Cl)cc1 ZINC000016949196 557158314 /nfs/dbraw/zinc/15/83/14/557158314.db2.gz RVHLNYCWBLZFLC-RVVQFRNZSA-N 0 0 434.681 3.086 50 30 IGEARN COC(=O)C(=C(C)N)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000100903099 557199553 /nfs/dbraw/zinc/19/95/53/557199553.db2.gz GVKGNYGUVDZEKM-AQTBWJFISA-N 0 0 426.473 3.140 50 30 IGEARN C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCS(=O)(=O)C1 ZINC000072301647 557226309 /nfs/dbraw/zinc/22/63/09/557226309.db2.gz MSFDIDKYSUSXRF-FQEVSTJZSA-N 0 0 439.512 3.119 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101301019 557271142 /nfs/dbraw/zinc/27/11/42/557271142.db2.gz PPDRJLDYGLREHR-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101306123 557271764 /nfs/dbraw/zinc/27/17/64/557271764.db2.gz OWBYZUAUCLBKAD-ZWTLYLSISA-N 0 0 438.933 3.323 50 30 IGEARN CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100895763 557278152 /nfs/dbraw/zinc/27/81/52/557278152.db2.gz YDXSSVXWMQKUKR-RORWIDQYSA-N 0 0 432.523 3.385 50 30 IGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1 ZINC000101316028 557290041 /nfs/dbraw/zinc/29/00/41/557290041.db2.gz FPNNMCBFQCCFTR-CFSSXQINSA-N 0 0 427.497 3.261 50 30 IGEARN COc1ccc([C@@H](CNC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)[NH+]2CCCC2)cc1 ZINC000014066533 557294142 /nfs/dbraw/zinc/29/41/42/557294142.db2.gz HYGLEWPAIDMXMV-RUZDIDTESA-N 0 0 447.583 3.231 50 30 IGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102436852 557322894 /nfs/dbraw/zinc/32/28/94/557322894.db2.gz VOXIPRRFWYPERY-MRJHHRETSA-N 0 0 441.480 3.176 50 30 IGEARN O=CN1CCN(C(=NC(=O)c2cccc(Cl)c2)Nc2ccc(Br)cc2)CC1 ZINC000033251290 557327358 /nfs/dbraw/zinc/32/73/58/557327358.db2.gz AMOAZEYURZHUTI-UHFFFAOYSA-N 0 0 449.736 3.485 50 30 IGEARN NC(=O)C(=S)Nc1cc(OCC(F)(F)C(F)F)cc(OCC(F)(F)C(F)F)c1 ZINC000105267284 557330801 /nfs/dbraw/zinc/33/08/01/557330801.db2.gz KSQWQRNMQSCLNM-UHFFFAOYSA-N 0 0 440.312 3.470 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102523136 557352983 /nfs/dbraw/zinc/35/29/83/557352983.db2.gz KYBMHEVYHJIAHK-LFVOPCPISA-N 0 0 431.872 3.425 50 30 IGEARN COc1ccccc1N1/C(=N\C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000102712718 557374024 /nfs/dbraw/zinc/37/40/24/557374024.db2.gz CJZXTCPYFKOKRP-GOQWEPIVSA-N 0 0 444.578 3.320 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102925218 557409781 /nfs/dbraw/zinc/40/97/81/557409781.db2.gz MMRYXTJNGCRHKX-MRJHHRETSA-N 0 0 440.927 3.402 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000102926113 557410041 /nfs/dbraw/zinc/41/00/41/557410041.db2.gz CWPWXPROMAJVLY-SZFNYVLUSA-N 0 0 429.494 3.366 50 30 IGEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 ZINC000102928912 557410666 /nfs/dbraw/zinc/41/06/66/557410666.db2.gz DWQVIMANPAJEEF-NHFXJNLRSA-N 0 0 438.505 3.248 50 30 IGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl ZINC000102929302 557410683 /nfs/dbraw/zinc/41/06/83/557410683.db2.gz NBPPVUKRJYCVFH-WOOAAIBNSA-N 0 0 430.888 3.077 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1 ZINC000239174426 557843127 /nfs/dbraw/zinc/84/31/27/557843127.db2.gz QAHWZNRFYLUNTD-JBZDTAIVSA-N 0 0 439.508 3.491 50 30 IGEARN N#CC1(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)CCCCC1 ZINC000008630058 562960059 /nfs/dbraw/zinc/96/00/59/562960059.db2.gz TUXAXJBCNIVGKN-UHFFFAOYSA-N 0 0 433.917 3.170 50 30 IGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000009425245 562970524 /nfs/dbraw/zinc/97/05/24/562970524.db2.gz JUOPEUGSOPBTQI-QFIPXVFZSA-N 0 0 444.443 3.337 50 30 IGEARN CN(C)c1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009581030 562973558 /nfs/dbraw/zinc/97/35/58/562973558.db2.gz PFVOIHMNXBYXST-ZSBAHVMLSA-N 0 0 435.615 3.324 50 30 IGEARN Cc1ccc(NC(=O)c2ccc(C)c(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1C ZINC000009860608 562977624 /nfs/dbraw/zinc/97/76/24/562977624.db2.gz AHDQRZZYCSMPLS-RBUKOAKNSA-N 0 0 429.567 3.354 50 30 IGEARN Cc1ccc(NC(=O)c2ccc(C)c(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1C ZINC000009860606 562977644 /nfs/dbraw/zinc/97/76/44/562977644.db2.gz AHDQRZZYCSMPLS-OALUTQOASA-N 0 0 429.567 3.354 50 30 IGEARN CC(C)c1ccc(NC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860539 562977651 /nfs/dbraw/zinc/97/76/51/562977651.db2.gz UJNAYPCDHJFMNG-UXHICEINSA-N 0 0 443.594 3.481 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000019153195 563022482 /nfs/dbraw/zinc/02/24/82/563022482.db2.gz BXZPWPOCKFPHRO-UWJYYQICSA-N 0 0 439.464 3.167 50 30 IGEARN CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccs1 ZINC000031937242 563083950 /nfs/dbraw/zinc/08/39/50/563083950.db2.gz IILJCBGLOCWRNW-LHLOQNFPSA-N 0 0 447.520 3.139 50 30 IGEARN O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000033652139 563084599 /nfs/dbraw/zinc/08/45/99/563084599.db2.gz SWZAWSNMKFBMDG-OUKQBFOZSA-N 0 0 442.497 3.498 50 30 IGEARN CCCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000256543685 568664568 /nfs/dbraw/zinc/66/45/68/568664568.db2.gz BOFKYYWJAOZDPB-BVPBTGHSSA-N 0 0 444.568 3.299 50 30 IGEARN COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@]13C ZINC000257350716 568731301 /nfs/dbraw/zinc/73/13/01/568731301.db2.gz ZMXBEHBNPUZDNE-NYJYADCOSA-N 0 0 448.556 3.423 50 30 IGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 ZINC000003636900 568752238 /nfs/dbraw/zinc/75/22/38/568752238.db2.gz IUQTVIXPVFBHHM-ORAYPTAESA-N 0 0 444.509 3.388 50 30 IGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1 ZINC000003636895 568752298 /nfs/dbraw/zinc/75/22/98/568752298.db2.gz IUQTVIXPVFBHHM-YJYMSZOUSA-N 0 0 444.509 3.388 50 30 IGEARN CCOc1cc2ccccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000025679687 568774992 /nfs/dbraw/zinc/77/49/92/568774992.db2.gz ZQTYALPHEXXMHT-UHFFFAOYSA-N 0 0 449.532 3.257 50 30 IGEARN Cc1cc(=O)c(C(=O)N[C@](C)(C#N)CCOC(C)C)nn1-c1ccccc1C(F)(F)F ZINC000084072111 568791336 /nfs/dbraw/zinc/79/13/36/568791336.db2.gz HWHAFCYXGNAOGI-FQEVSTJZSA-N 0 0 436.434 3.387 50 30 IGEARN COCCN(CCC#N)c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000084133519 568793969 /nfs/dbraw/zinc/79/39/69/568793969.db2.gz FBXGKLGJJJOFPW-UHFFFAOYSA-N 0 0 432.502 3.379 50 30 IGEARN C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000006417043 568806446 /nfs/dbraw/zinc/80/64/46/568806446.db2.gz OHHSVTBWRAMRJR-UWHHFBIGSA-N 0 0 428.525 3.482 50 30 IGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000009288065 568818222 /nfs/dbraw/zinc/81/82/22/568818222.db2.gz SHXDFMDPZYLUIH-LJQANCHMSA-N 0 0 439.443 3.354 50 30 IGEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000009261460 568818252 /nfs/dbraw/zinc/81/82/52/568818252.db2.gz MPFXYGDRTOFWAY-UHFFFAOYSA-N 0 0 433.581 3.496 50 30 IGEARN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N(C)CCc2ccccc2)c1=O ZINC000014987174 568827644 /nfs/dbraw/zinc/82/76/44/568827644.db2.gz QGTBQDOSVKQMSK-UHFFFAOYSA-N 0 0 433.508 3.029 50 30 IGEARN C=C(C)CN(CC)c1ncnc2sc(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)c(C)c21 ZINC000014996609 568827651 /nfs/dbraw/zinc/82/76/51/568827651.db2.gz DRBZTOLJGHWJSM-KRWDZBQOSA-N 0 0 437.569 3.229 50 30 IGEARN C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CC(C)(C)OC)C3=O)C1 ZINC000014987455 568827655 /nfs/dbraw/zinc/82/76/55/568827655.db2.gz GVXOJZGVDATBQS-GOSISDBHSA-N 0 0 439.556 3.125 50 30 IGEARN C=CCOc1c(I)cc(C=C2SC(=S)NC2=O)cc1OC ZINC000015685775 568828632 /nfs/dbraw/zinc/82/86/32/568828632.db2.gz GJAHOBFMKKKTCK-XFFZJAGNSA-N 0 0 433.292 3.353 50 30 IGEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C(=O)NC1=S ZINC000000681110 568832072 /nfs/dbraw/zinc/83/20/72/568832072.db2.gz VJOCDRAEWHBVHP-WQRHYEAKSA-N 0 0 437.521 3.002 50 30 IGEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)N1CCOCC1 ZINC000000710363 568832238 /nfs/dbraw/zinc/83/22/38/568832238.db2.gz CJDWRSMBNWGFKO-UHFFFAOYSA-N 0 0 427.551 3.262 50 30 IGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1 ZINC000006143744 568845883 /nfs/dbraw/zinc/84/58/83/568845883.db2.gz DJEUTKPNWQUVMA-NRFANRHFSA-N 0 0 432.480 3.345 50 30 IGEARN C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2nc3ccccc3[nH]2)c1 ZINC000024837133 568861020 /nfs/dbraw/zinc/86/10/20/568861020.db2.gz ZIBDIDQJAKQBMM-UHFFFAOYSA-N 0 0 435.303 3.042 50 30 IGEARN CN(C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@H]1CCCc2ccccc21 ZINC000013020232 568902101 /nfs/dbraw/zinc/90/21/01/568902101.db2.gz NSUGNFFURLWFCK-QHCPKHFHSA-N 0 0 437.565 3.495 50 30 IGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C#N ZINC000036451069 569111278 /nfs/dbraw/zinc/11/12/78/569111278.db2.gz ZZSXRBUAGXUILF-UHFFFAOYSA-N 0 0 445.523 3.014 50 30 IGEARN CC(C)c1nc(C#N)c(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)o1 ZINC000170623816 569148376 /nfs/dbraw/zinc/14/83/76/569148376.db2.gz VFXWEIZXKLOLSL-UHFFFAOYSA-N 0 0 429.329 3.487 50 30 IGEARN C[C@H](C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000027105034 569177279 /nfs/dbraw/zinc/17/72/79/569177279.db2.gz IHIKQFVUYLRJCD-TVFCKZIOSA-N 0 0 425.533 3.258 50 30 IGEARN COCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)SC1=Nc1ccccc1 ZINC000252467583 569184820 /nfs/dbraw/zinc/18/48/20/569184820.db2.gz SZNNUVKHSBWBDW-QGZVFWFLSA-N 0 0 428.470 3.202 50 30 IGEARN COc1ccc(C=NN=C2NC(=O)/C(=C\c3ccc(OC)c(OC)c3)S2)cc1OC ZINC000252593459 569192822 /nfs/dbraw/zinc/19/28/22/569192822.db2.gz BJZJDHDNEJVWBQ-GHSBSWBUSA-N 0 0 427.482 3.315 50 30 IGEARN CCOc1ccc(S(=O)(=O)Oc2ccccc2C=NN=C2NC(=O)C(C)(C)S2)cc1 ZINC000252613784 569197550 /nfs/dbraw/zinc/19/75/50/569197550.db2.gz JEBQNYBNVDOFTN-UHFFFAOYSA-N 0 0 447.538 3.185 50 30 IGEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C(=Nc2ccccc2)S1 ZINC000252617770 569197757 /nfs/dbraw/zinc/19/77/57/569197757.db2.gz LABOGSCPWKSSCH-LJQANCHMSA-N 0 0 427.526 3.014 50 30 IGEARN COc1ccc(/C=N/OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1OC ZINC000002233577 569210766 /nfs/dbraw/zinc/21/07/66/569210766.db2.gz DIJNGWLRCYMNLS-KBKYJPHKSA-N 0 0 443.467 3.090 50 30 IGEARN CCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002247170 569214486 /nfs/dbraw/zinc/21/44/86/569214486.db2.gz WJPSDZDONUEFIU-DHRITJCHSA-N 0 0 431.456 3.487 50 30 IGEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002303163 569271600 /nfs/dbraw/zinc/27/16/00/569271600.db2.gz KUDDSVKBRHBZEG-IBGZPJMESA-N 0 0 430.487 3.005 50 30 IGEARN COC(=O)[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]12 ZINC000253498979 569283325 /nfs/dbraw/zinc/28/33/25/569283325.db2.gz BGBZKQHGZSYVSB-ZXBUMBFDSA-N 0 0 426.509 3.362 50 30 IGEARN C[C@H](OC(=O)c1cc(O)cc(C#N)c1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000225411327 569299092 /nfs/dbraw/zinc/29/90/92/569299092.db2.gz NFFYJXJQBFYKQW-ZDUSSCGKSA-N 0 0 440.411 3.223 50 30 IGEARN N#Cc1ccc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1Cl ZINC000019625481 569323285 /nfs/dbraw/zinc/32/32/85/569323285.db2.gz KNTMBWFIZMATCZ-UHFFFAOYSA-N 0 0 428.901 3.011 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(F)c2)c([O-])c1 ZINC000020309757 569359747 /nfs/dbraw/zinc/35/97/47/569359747.db2.gz JBUPLMLKROEQCH-FQEVSTJZSA-N 0 0 428.460 3.070 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccncc1 ZINC000020392052 569363347 /nfs/dbraw/zinc/36/33/47/569363347.db2.gz DQJLRRZEGMXMMY-FQEVSTJZSA-N 0 0 441.915 3.036 50 30 IGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2cccc(Cl)c2)c1=O ZINC000096280794 569389664 /nfs/dbraw/zinc/38/96/64/569389664.db2.gz YXEPAVRKJNBSBH-UHFFFAOYSA-N 0 0 437.843 3.145 50 30 IGEARN N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1 ZINC000002621438 569411026 /nfs/dbraw/zinc/41/10/26/569411026.db2.gz MVMQHIFQHKBCPO-UHFFFAOYSA-N 0 0 446.532 3.321 50 30 IGEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000028725954 569418889 /nfs/dbraw/zinc/41/88/89/569418889.db2.gz IVZBOPLBAAXYCB-UHFFFAOYSA-N 0 0 441.296 3.284 50 30 IGEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COCC(F)(F)F)c1 ZINC000002740582 569419960 /nfs/dbraw/zinc/41/99/60/569419960.db2.gz FSYDCLPOYCBQJE-INIZCTEOSA-N 0 0 441.402 3.238 50 30 IGEARN CCN(CC)C(=O)c1sc(NC(=O)c2c(Br)c(C)nn2C)c(C#N)c1C ZINC000002781895 569421094 /nfs/dbraw/zinc/42/10/94/569421094.db2.gz UHZSRDLFVURZSJ-UHFFFAOYSA-N 0 0 438.351 3.467 50 30 IGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3nn(C)cc3I)sc2C1 ZINC000002781045 569421113 /nfs/dbraw/zinc/42/11/13/569421113.db2.gz AKBRYXKFWQIZEF-MRVPVSSYSA-N 0 0 426.283 3.335 50 30 IGEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2)cc1 ZINC000029122372 569427243 /nfs/dbraw/zinc/42/72/43/569427243.db2.gz CPMXEMFWBJOSEX-UHFFFAOYSA-N 0 0 432.524 3.356 50 30 IGEARN C[C@H]1CN(C=C2C(=O)c3ccccc3C2=O)[C@@H](C)CN1C=C1C(=O)c2ccccc2C1=O ZINC000003135685 569440805 /nfs/dbraw/zinc/44/08/05/569440805.db2.gz FNJGSUDGSUKBGA-HOTGVXAUSA-N 0 0 426.472 3.307 50 30 IGEARN N#Cc1c(N)n(CCNC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12 ZINC000003267569 569443250 /nfs/dbraw/zinc/44/32/50/569443250.db2.gz ZCDNDXXENYVTHH-UHFFFAOYSA-N 0 0 435.285 3.231 50 30 IGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000003424110 569450478 /nfs/dbraw/zinc/45/04/78/569450478.db2.gz COTVJFMIDUXLRL-HNNXBMFYSA-N 0 0 430.482 3.293 50 30 IGEARN N#Cc1cc2c(nc1N1CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(F)ccc43)CC1)CCCC2 ZINC000032104669 569460223 /nfs/dbraw/zinc/46/02/23/569460223.db2.gz ZFJXPOVWTOFMKG-JOCHJYFZSA-N 0 0 433.487 3.400 50 30 IGEARN CCOc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC ZINC000008694780 569470141 /nfs/dbraw/zinc/47/01/41/569470141.db2.gz XWOSHCWQRJSGDR-LFVJCYFKSA-N 0 0 449.515 3.305 50 30 IGEARN CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(C)c2)CC1 ZINC000008871148 569480684 /nfs/dbraw/zinc/48/06/84/569480684.db2.gz ZHQUHFSWOYALRU-OAQYLSRUSA-N 0 0 435.553 3.119 50 30 IGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000008883208 569483005 /nfs/dbraw/zinc/48/30/05/569483005.db2.gz KTIDQZIIGHELRJ-UHFFFAOYSA-N 0 0 430.512 3.420 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000008974089 569492852 /nfs/dbraw/zinc/49/28/52/569492852.db2.gz BMTQJQDHCZXORC-NMQZXRHPSA-N 0 0 436.942 3.020 50 30 IGEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2cnn(-c3ccccc3)c(=O)c2Br)cc1 ZINC000009137894 569507143 /nfs/dbraw/zinc/50/71/43/569507143.db2.gz JBMGTARIZXKLSJ-QGZVFWFLSA-N 0 0 444.310 3.342 50 30 IGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009173861 569509635 /nfs/dbraw/zinc/50/96/35/569509635.db2.gz ILKFJEGBHXZILG-AYWGPLOBSA-N 0 0 434.536 3.447 50 30 IGEARN O=C(CSCc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000009187851 569510469 /nfs/dbraw/zinc/51/04/69/569510469.db2.gz SWUUNGUHASVMSY-HFJCDAHVSA-N 0 0 432.592 3.221 50 30 IGEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)cc(OC)c1OC ZINC000009190045 569510514 /nfs/dbraw/zinc/51/05/14/569510514.db2.gz YWFDAIXEBRXIIU-XMHCIUCPSA-N 0 0 448.479 3.425 50 30 IGEARN COc1cccc(C(=O)Oc2ccc(CN=Nc3ncnc(Cl)c3N)cc2OC)c1 ZINC000009234009 569513906 /nfs/dbraw/zinc/51/39/06/569513906.db2.gz OAZWUCASSABKKG-KIBLKLHPSA-N 0 0 427.848 3.395 50 30 IGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 ZINC000009256862 569516751 /nfs/dbraw/zinc/51/67/51/569516751.db2.gz NTOXFUJKYOKEJN-FQEVSTJZSA-N 0 0 443.506 3.051 50 30 IGEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1 ZINC000009290118 569519704 /nfs/dbraw/zinc/51/97/04/569519704.db2.gz SPAFALFASHFLBP-GFCCVEGCSA-N 0 0 430.559 3.343 50 30 IGEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1 ZINC000009290120 569519715 /nfs/dbraw/zinc/51/97/15/569519715.db2.gz SPAFALFASHFLBP-LBPRGKRZSA-N 0 0 430.559 3.343 50 30 IGEARN N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1 ZINC000009308267 569521425 /nfs/dbraw/zinc/52/14/25/569521425.db2.gz ZYOPOHOOBBENGU-RGEXLXHISA-N 0 0 437.481 3.356 50 30 IGEARN C=CCN1c2ccccc2[C@]2(c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)C1=O ZINC000009431997 569534343 /nfs/dbraw/zinc/53/43/43/569534343.db2.gz QQILPPMKGAEUJY-VWLOTQADSA-N 0 0 430.460 3.062 50 30 IGEARN Cn1c2nc(N=NC3CCCCCC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000009457624 569536760 /nfs/dbraw/zinc/53/67/60/569536760.db2.gz PZEJRDAOIXLPBX-UHFFFAOYSA-N 0 0 428.924 3.258 50 30 IGEARN Cc1nn(Cc2ccc(C)cc2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12 ZINC000009466550 569538198 /nfs/dbraw/zinc/53/81/98/569538198.db2.gz MQOWHJQNUFOONC-UHFFFAOYSA-N 0 0 433.541 3.303 50 30 IGEARN N#CC1(NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CCCCC1 ZINC000009494123 569540842 /nfs/dbraw/zinc/54/08/42/569540842.db2.gz SEFLUMWNLQOPPP-UHFFFAOYSA-N 0 0 444.535 3.105 50 30 IGEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCNC1=O ZINC000009535176 569545534 /nfs/dbraw/zinc/54/55/34/569545534.db2.gz HRZZBIOPEOOYOW-UHFFFAOYSA-N 0 0 449.536 3.354 50 30 IGEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCCOC ZINC000009557059 569546834 /nfs/dbraw/zinc/54/68/34/569546834.db2.gz MBLSHWDOWMSXQC-VWLOTQADSA-N 0 0 434.492 3.212 50 30 IGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000009579556 569548537 /nfs/dbraw/zinc/54/85/37/569548537.db2.gz ZFVGUCVRBQWITA-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN COCCCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000009667251 569557823 /nfs/dbraw/zinc/55/78/23/569557823.db2.gz FYWOFRNGMQDJBX-HGRLKPHYSA-N 0 0 446.550 3.393 50 30 IGEARN C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccoc1C ZINC000009980515 569576434 /nfs/dbraw/zinc/57/64/34/569576434.db2.gz YFHTZPYVJIKQOA-UHFFFAOYSA-N 0 0 437.481 3.348 50 30 IGEARN COC(=O)C(C(=O)CSc1nnc(C)n1-c1ccccc1C)=C1Nc2ccccc2N1 ZINC000010245917 569579748 /nfs/dbraw/zinc/57/97/48/569579748.db2.gz KZPVBOXVCUOOPF-UHFFFAOYSA-N 0 0 435.509 3.468 50 30 IGEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1C ZINC000010328481 569581019 /nfs/dbraw/zinc/58/10/19/569581019.db2.gz PIISENPQVNRDDP-UHFFFAOYSA-N 0 0 432.311 3.307 50 30 IGEARN CC(C)c1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013608171 132351581 /nfs/dbraw/zinc/35/15/81/132351581.db2.gz MADLBVLKXSNJPW-UHFFFAOYSA-N 0 0 439.604 3.062 50 30 IGEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(CC(=O)NCc3ccccc3)CC1)CCC2 ZINC000013609908 132351586 /nfs/dbraw/zinc/35/15/86/132351586.db2.gz XKZRPWUNHSNINH-UHFFFAOYSA-N 0 0 441.535 3.140 50 30 IGEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1 ZINC000012781952 518289543 /nfs/dbraw/zinc/28/95/43/518289543.db2.gz RFMSBGSSKWYLAL-UHFFFAOYSA-N 0 0 440.550 3.492 50 30 IGEARN CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000033632334 518400606 /nfs/dbraw/zinc/40/06/06/518400606.db2.gz KQZHAHSQQOCDDS-HMAPJEAMSA-N 0 0 426.538 3.390 50 30 IGEARN C=C(Br)CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000058151228 518581594 /nfs/dbraw/zinc/58/15/94/518581594.db2.gz LHLNGEMWSRTTEI-DHZHZOJOSA-N 0 0 427.364 3.289 50 30 IGEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ncccn4)CC3)c(=O)oc2c1 ZINC000013623548 518614471 /nfs/dbraw/zinc/61/44/71/518614471.db2.gz DQLCCTIPTJUKGP-UHFFFAOYSA-N 0 0 448.523 3.128 50 30 IGEARN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)c1nc2c(s1)CCCC2 ZINC000013004633 518738638 /nfs/dbraw/zinc/73/86/38/518738638.db2.gz RMLMXGMCGMJUAB-UHFFFAOYSA-N 0 0 435.571 3.114 50 30 IGEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)Cc1ccc(OC)cc1 ZINC000035767037 518746327 /nfs/dbraw/zinc/74/63/27/518746327.db2.gz OOWZPQQQBFWWJV-QFIPXVFZSA-N 0 0 426.513 3.053 50 30 IGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)COC ZINC000036120264 518749264 /nfs/dbraw/zinc/74/92/64/518749264.db2.gz TURQLZJXLRABDY-FQEVSTJZSA-N 0 0 428.554 3.222 50 30 IGEARN C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OS(C)(=O)=O)SC1=S ZINC000016193372 518823839 /nfs/dbraw/zinc/82/38/39/518823839.db2.gz SJMYBWMGNOJUCG-WQLSENKSSA-N 0 0 434.358 3.175 50 30 IGEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)cc2C1=O ZINC000009981345 518851060 /nfs/dbraw/zinc/85/10/60/518851060.db2.gz SFFNDYGJHUDVGX-UHFFFAOYSA-N 0 0 445.475 3.189 50 30 IGEARN C=CCN1c2ccccc2[C@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCO)C1=O ZINC000008869885 518878903 /nfs/dbraw/zinc/87/89/03/518878903.db2.gz NVMICVGCHBPDJQ-SANMLTNESA-N 0 0 444.487 3.024 50 30 IGEARN C=CCNC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC ZINC000021604679 518915718 /nfs/dbraw/zinc/91/57/18/518915718.db2.gz HACJPXPMSSLHCI-OAHLLOKOSA-N 0 0 436.603 3.014 50 30 IGEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036212116 518917494 /nfs/dbraw/zinc/91/74/94/518917494.db2.gz WLVFZUDSIKVVDV-QFIPXVFZSA-N 0 0 437.515 3.087 50 30 IGEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036212103 518927545 /nfs/dbraw/zinc/92/75/45/518927545.db2.gz TUDVSNIWFIAEQR-JOCHJYFZSA-N 0 0 437.515 3.087 50 30 IGEARN C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CCCC)CCCC4)CC1 ZINC000012322919 518948404 /nfs/dbraw/zinc/94/84/04/518948404.db2.gz JAPKNHIKDLRWLG-UHFFFAOYSA-N 0 0 445.658 3.319 50 30 IGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000012849366 519141503 /nfs/dbraw/zinc/14/15/03/519141503.db2.gz YLSZDCOXKCEXMF-NTKDMRAZSA-N 0 0 442.487 3.160 50 30 IGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000012592091 519161526 /nfs/dbraw/zinc/16/15/26/519161526.db2.gz MIMXJRLFHIIVGG-UHFFFAOYSA-N 0 0 436.537 3.150 50 30 IGEARN C=CCn1c(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)cc2[n-]c1=S ZINC000012744672 519198140 /nfs/dbraw/zinc/19/81/40/519198140.db2.gz DRNFPPRQWUBDJP-OAQYLSRUSA-N 0 0 434.565 3.438 50 30 IGEARN C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1C1CCCCC1 ZINC000012531737 519204179 /nfs/dbraw/zinc/20/41/79/519204179.db2.gz JSYFREZPSNZXRA-UHFFFAOYSA-N 0 0 429.502 3.469 50 30 IGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NCCCc2ccccc2)c1C ZINC000064813617 519271061 /nfs/dbraw/zinc/27/10/61/519271061.db2.gz SZEFWIRMIAAQJW-UHFFFAOYSA-N 0 0 441.535 3.344 50 30 IGEARN CC(C)CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1 ZINC000013012873 519605241 /nfs/dbraw/zinc/60/52/41/519605241.db2.gz BSIVFNZBBWHWBL-UHFFFAOYSA-N 0 0 428.514 3.115 50 30 IGEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2C[C@H]1CCCO1 ZINC000009557069 519865582 /nfs/dbraw/zinc/86/55/82/519865582.db2.gz CRLHWFWTYPZHAM-DWXRJYCRSA-N 0 0 446.503 3.355 50 30 IGEARN CCCCCCCCN1C(=O)/C(=C2\c3ccccc3N(CC(N)=O)C2=O)SC1=S ZINC000002273852 520032690 /nfs/dbraw/zinc/03/26/90/520032690.db2.gz QVGRVDNKVYLYCJ-ZCXUNETKSA-N 0 0 431.583 3.450 50 30 IGEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccnc1 ZINC000018251497 520332558 /nfs/dbraw/zinc/33/25/58/520332558.db2.gz BXIUCASRCJXMBS-SGWCAAJKSA-N 0 0 426.480 3.156 50 30 IGEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21 ZINC000001889209 520397989 /nfs/dbraw/zinc/39/79/89/520397989.db2.gz IEQZPGPXMMJCFR-ZCXUNETKSA-N 0 0 441.827 3.302 50 30 IGEARN CCOc1cc([C@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3nnnn32)ccc1O ZINC000009660462 520782842 /nfs/dbraw/zinc/78/28/42/520782842.db2.gz FSODILOGQDPRCG-QRQCRPRQSA-N 0 0 433.468 3.202 50 30 IGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102531031 521232679 /nfs/dbraw/zinc/23/26/79/521232679.db2.gz KGOBHLBNGWNWEJ-JBCNATCCSA-N 0 0 425.481 3.470 50 30 IGEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(OC)cc3)S2)cc1 ZINC000000662252 521510208 /nfs/dbraw/zinc/51/02/08/521510208.db2.gz GZNYEJVGPRLRJY-RWUVGJFLSA-N 0 0 441.509 3.462 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1 ZINC000018219678 522054298 /nfs/dbraw/zinc/05/42/98/522054298.db2.gz BQOYBULEUYLESN-MRXNPFEDSA-N 0 0 435.867 3.001 50 30 IGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1Cl ZINC000013138290 522055094 /nfs/dbraw/zinc/05/50/94/522055094.db2.gz KHNCWBACSXRLJU-INIZCTEOSA-N 0 0 429.904 3.037 50 30 IGEARN CO/N=C(\Cn1ncc(Br)c(Br)c1=O)c1ccc(Cl)cc1 ZINC000001386878 522737354 /nfs/dbraw/zinc/73/73/54/522737354.db2.gz SLDOWLPBQYXOLQ-WOJGMQOQSA-N 0 0 435.503 3.472 50 30 IGEARN CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 ZINC000016699494 522788566 /nfs/dbraw/zinc/78/85/66/522788566.db2.gz CFBIPPBJOXPHOZ-UHFFFAOYSA-N 0 0 431.525 3.483 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1 ZINC000001030516 522880037 /nfs/dbraw/zinc/88/00/37/522880037.db2.gz OJTFHUFNAFJJTC-QFIPXVFZSA-N 0 0 446.459 3.217 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccnc1 ZINC000019857953 522884445 /nfs/dbraw/zinc/88/44/45/522884445.db2.gz VXHDNWGFOLWMBG-ZOCIIQOWSA-N 0 0 438.505 3.077 50 30 IGEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC ZINC000016943519 522956233 /nfs/dbraw/zinc/95/62/33/522956233.db2.gz UCUSSTJHLAAKSR-FQEVSTJZSA-N 0 0 433.468 3.388 50 30 IGEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccncc3)C2)cc(OC)c1OC ZINC000018198228 522959275 /nfs/dbraw/zinc/95/92/75/522959275.db2.gz QIICJGSABZLDQD-SZNDQCEHSA-N 0 0 433.468 3.115 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102434221 523376728 /nfs/dbraw/zinc/37/67/28/523376728.db2.gz OTURDENQGARQHN-NHFXJNLRSA-N 0 0 447.447 3.129 50 30 IGEARN CN(c1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1)S(=O)(=O)c1cccs1 ZINC000012552562 523642347 /nfs/dbraw/zinc/64/23/47/523642347.db2.gz AENODPZAIIXPCZ-UHFFFAOYSA-N 0 0 427.507 3.462 50 30 IGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1 ZINC000239174427 523667278 /nfs/dbraw/zinc/66/72/78/523667278.db2.gz QAHWZNRFYLUNTD-YIILKADPSA-N 0 0 439.508 3.491 50 30 IGEARN CCc1ccc(CNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)cc1 ZINC000021354474 523939074 /nfs/dbraw/zinc/93/90/74/523939074.db2.gz RLJZIACQKOFLMV-UHFFFAOYSA-N 0 0 442.519 3.468 50 30 IGEARN COCCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000012421299 523967006 /nfs/dbraw/zinc/96/70/06/523967006.db2.gz YMQCNIAPFFIGCI-UHFFFAOYSA-N 0 0 438.509 3.019 50 30 IGEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCNC(=O)c2ccc(F)cc2F)c1 ZINC000036776464 524406642 /nfs/dbraw/zinc/40/66/42/524406642.db2.gz KXTQNCXNXPELIA-UHFFFAOYSA-N 0 0 443.450 3.192 50 30 IGEARN Cc1ccc(CNC(=O)c2cccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)c2)cc1 ZINC000021354143 524563622 /nfs/dbraw/zinc/56/36/22/524563622.db2.gz WUKYIQAWZQGQEN-UHFFFAOYSA-N 0 0 428.492 3.214 50 30 IGEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1O ZINC000018198429 525229490 /nfs/dbraw/zinc/22/94/90/525229490.db2.gz LTJCANYACNBBEB-NPMXOYFQSA-N 0 0 448.479 3.425 50 30 IGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(F)cc3)C2)cc1OC ZINC000018199082 525232448 /nfs/dbraw/zinc/23/24/48/525232448.db2.gz UTTPWGNREPAOKY-LHSJRXKWSA-N 0 0 435.459 3.432 50 30 IGEARN COc1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000022607035 525276880 /nfs/dbraw/zinc/27/68/80/525276880.db2.gz QEHMSGLITYLISJ-IBGZPJMESA-N 0 0 436.512 3.342 50 30 IGEARN COc1ccc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000022607033 525438898 /nfs/dbraw/zinc/43/88/98/525438898.db2.gz QEHMSGLITYLISJ-LJQANCHMSA-N 0 0 436.512 3.342 50 30 IGEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)c1C#N ZINC000012930646 525683310 /nfs/dbraw/zinc/68/33/10/525683310.db2.gz LYCBEQGKPDBODZ-HNNXBMFYSA-N 0 0 439.907 3.101 50 30 IGEARN Cc1ccc(-c2noc(CN3CCN([C@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)n2)cc1 ZINC000022841475 525880422 /nfs/dbraw/zinc/88/04/22/525880422.db2.gz BEEFAPUIDZGBQX-GOSISDBHSA-N 0 0 430.512 3.062 50 30 IGEARN N#CCc1ccc(OC[C@@H](O)Cn2c(CNC(=O)c3ccccc3)nc3ccccc32)cc1 ZINC000014289417 526485938 /nfs/dbraw/zinc/48/59/38/526485938.db2.gz VSWMFULSZGXKDR-NRFANRHFSA-N 0 0 440.503 3.472 50 30 IGEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccncc1 ZINC000247713776 526502997 /nfs/dbraw/zinc/50/29/97/526502997.db2.gz LYSAZYLDALIYIT-KWNHSTDBSA-N 0 0 438.462 3.467 50 30 IGEARN N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 ZINC000012927795 526680418 /nfs/dbraw/zinc/68/04/18/526680418.db2.gz WTDYTQKSGJFQMS-UHFFFAOYSA-N 0 0 442.928 3.373 50 30 IGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000013557255 527221061 /nfs/dbraw/zinc/22/10/61/527221061.db2.gz AUAWAQRRTXSCDD-AWBIDYJKSA-N 0 0 438.933 3.323 50 30 IGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c(C)n1 ZINC000013688909 527222965 /nfs/dbraw/zinc/22/29/65/527222965.db2.gz GMCGGDWOPOFUAA-HXUWFJFHSA-N 0 0 435.459 3.098 50 30 IGEARN O=C(Cc1csc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035362453 527333458 /nfs/dbraw/zinc/33/34/58/527333458.db2.gz URXJBSLRKXBIHI-UHFFFAOYSA-N 0 0 440.550 3.462 50 30 IGEARN O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000021351908 527618924 /nfs/dbraw/zinc/61/89/24/527618924.db2.gz GAGFHEFLSLDETO-VGOFMYFVSA-N 0 0 442.497 3.498 50 30 IGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc(Cl)cc1 ZINC000009306590 527662384 /nfs/dbraw/zinc/66/23/84/527662384.db2.gz FKTBSPVQLUFBFL-XCJAOTHZSA-N 0 0 434.970 3.293 50 30 IGEARN COc1ccccc1NC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 ZINC000013592668 537084088 /nfs/dbraw/zinc/08/40/88/537084088.db2.gz PUXBJVOBMKKHDW-UHFFFAOYSA-N 0 0 438.553 3.408 50 30 IGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000001121531 555638243 /nfs/dbraw/zinc/63/82/43/555638243.db2.gz UYOLZAIGRZURMA-MJGOQNOKSA-N 0 0 426.400 3.491 50 30 IGEARN C[C@@H](NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 ZINC000001198374 555677628 /nfs/dbraw/zinc/67/76/28/555677628.db2.gz GPXBQFABSWOIAS-WCIBBKAISA-N 0 0 437.521 3.255 50 30 IGEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000001795873 555716619 /nfs/dbraw/zinc/71/66/19/555716619.db2.gz RFVVHUDHIDAHAY-FQEVSTJZSA-N 0 0 426.900 3.251 50 30 IGEARN Cc1c(C(=O)NCCC(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 ZINC000071889521 555725356 /nfs/dbraw/zinc/72/53/56/555725356.db2.gz VAFZTMAWDAYBEQ-UHFFFAOYSA-N 0 0 429.528 3.181 50 30 IGEARN C=CCN1C2=C(C(=O)N(CC(=O)N(CCC)CCC)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000034791874 555916318 /nfs/dbraw/zinc/91/63/18/555916318.db2.gz VHJVWDLSORRVSS-NRFANRHFSA-N 0 0 444.963 3.337 50 30 IGEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc2c(c1)OCO2 ZINC000008435585 556173361 /nfs/dbraw/zinc/17/33/61/556173361.db2.gz PHOBIOYGIJRDAP-GLEDVZQVSA-N 0 0 427.482 3.404 50 30 IGEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3OCCC[C@@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453225 556184092 /nfs/dbraw/zinc/18/40/92/556184092.db2.gz SQDQHAHNHIOMCY-VVMVZBAXSA-N 0 0 433.460 3.098 50 30 IGEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2Cc1cccnc1 ZINC000008892229 556230717 /nfs/dbraw/zinc/23/07/17/556230717.db2.gz ZDZYXUUTBOPYLU-OAQYLSRUSA-N 0 0 447.413 3.391 50 30 IGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000009086179 556245522 /nfs/dbraw/zinc/24/55/22/556245522.db2.gz WITJIGOLJYTFQQ-HXUWFJFHSA-N 0 0 427.453 3.024 50 30 IGEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009559881 556298572 /nfs/dbraw/zinc/29/85/72/556298572.db2.gz IXTWDKQQODHWOZ-VQIMIIECSA-N 0 0 435.476 3.495 50 30 IGEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000009559898 556298615 /nfs/dbraw/zinc/29/86/15/556298615.db2.gz QAKNWIDTAHBGIK-ROUUACIJSA-N 0 0 435.476 3.495 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@]12c1ccccc1NC2=O ZINC000009846891 556313406 /nfs/dbraw/zinc/31/34/06/556313406.db2.gz BLNRTFYVKFKKMN-DLUDVSRJSA-N 0 0 448.450 3.180 50 30 IGEARN CS(=O)(=O)N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1nncn1/N=C/c1ccco1 ZINC000004326841 556336937 /nfs/dbraw/zinc/33/69/37/556336937.db2.gz OTYHPEOCRWDJCG-YMQCEMJTSA-N 0 0 439.522 3.344 50 30 IGEARN O=C1Nc2ccc(Br)cc2/C1=N/NS(=O)(=O)c1cccc2ccccc21 ZINC000015658645 556541315 /nfs/dbraw/zinc/54/13/15/556541315.db2.gz HVGJJQFNCKXKMU-UHFFFAOYSA-N 0 0 430.283 3.237 50 30 IGEARN N#C[C@@H](c1ccccc1)[C@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000072305319 556553628 /nfs/dbraw/zinc/55/36/28/556553628.db2.gz ITQDBEGMFYSHLZ-RBUKOAKNSA-N 0 0 433.480 3.393 50 30 IGEARN CC(=O)c1ccc(N2C(=NC(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894522 556562218 /nfs/dbraw/zinc/56/22/18/556562218.db2.gz UGDAJKIKSDAHII-DQBSXFRDSA-N 0 0 434.583 3.461 50 30 IGEARN COc1cc(Br)c(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1O ZINC000016046398 556580135 /nfs/dbraw/zinc/58/01/35/556580135.db2.gz SDEMYWYXZVSHSM-RMKNXTFCSA-N 0 0 440.315 3.310 50 30 IGEARN CCOC(=O)C1=C(C)Nc2ccccc2NC1=NS(=O)(=O)c1cccc(C(C)=O)c1 ZINC000016046396 556580185 /nfs/dbraw/zinc/58/01/85/556580185.db2.gz AMDLWLSCUYWNOB-UHFFFAOYSA-N 0 0 427.482 3.351 50 30 IGEARN N#Cc1cccc(NC(=O)COC(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)c1 ZINC000032933272 556676591 /nfs/dbraw/zinc/67/65/91/556676591.db2.gz VAWZUGJMAIHIKG-OAHLLOKOSA-N 0 0 432.402 3.370 50 30 IGEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccn1 ZINC000019857871 556931702 /nfs/dbraw/zinc/93/17/02/556931702.db2.gz CJQWKVCDYDFSDQ-ZNOIYHFQSA-N 0 0 438.505 3.077 50 30 IGEARN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)CC1 ZINC000019893041 556939806 /nfs/dbraw/zinc/93/98/06/556939806.db2.gz FIVKPFSXZMLORC-XMHGGMMESA-N 0 0 437.481 3.356 50 30 IGEARN COC1(OC)[C@@H](/C=C/c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OC)OC ZINC000019944875 556954188 /nfs/dbraw/zinc/95/41/88/556954188.db2.gz UHQVHKNFNDMQKB-RJCGUJTNSA-N 0 0 443.521 3.044 50 30 IGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000020190809 556996168 /nfs/dbraw/zinc/99/61/68/556996168.db2.gz VUANKLBIGIJPSF-BYUVYSIJSA-N 0 0 432.520 3.387 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC ZINC000017180011 557034001 /nfs/dbraw/zinc/03/40/01/557034001.db2.gz KLYJHPDVAWMKQE-OAQYLSRUSA-N 0 0 441.480 3.246 50 30 IGEARN CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccn2)C2=C1C(=O)CC(C)(C)C2 ZINC000017364043 557074089 /nfs/dbraw/zinc/07/40/89/557074089.db2.gz KYWBNGMXGUKDQG-IBGZPJMESA-N 0 0 425.407 3.114 50 30 IGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000008440495 557098952 /nfs/dbraw/zinc/09/89/52/557098952.db2.gz HCBUSLMIWFEIDG-FQEVSTJZSA-N 0 0 427.453 3.468 50 30 IGEARN C=CCn1c2ccccc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000100874261 557196751 /nfs/dbraw/zinc/19/67/51/557196751.db2.gz DMPWVYPTXSEIHY-DQRAZIAOSA-N 0 0 427.551 3.414 50 30 IGEARN C=CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100875002 557197076 /nfs/dbraw/zinc/19/70/76/557197076.db2.gz ZMDTUZKIGPOVPG-DQRAZIAOSA-N 0 0 445.566 3.279 50 30 IGEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100895824 557199284 /nfs/dbraw/zinc/19/92/84/557199284.db2.gz FANYPLFQUVIVOA-LRWZUSMTSA-N 0 0 449.529 3.172 50 30 IGEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1 ZINC000011617327 557212993 /nfs/dbraw/zinc/21/29/93/557212993.db2.gz STXRAWOHPDLZHU-UHFFFAOYSA-N 0 0 439.522 3.367 50 30 IGEARN COc1ccccc1CN1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000018251338 557254327 /nfs/dbraw/zinc/25/43/27/557254327.db2.gz YXURCQSWPOBDNR-GSMFSZRYSA-N 0 0 436.599 3.263 50 30 IGEARN CCCn1c(COc2ccc(C#N)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000018260257 557254651 /nfs/dbraw/zinc/25/46/51/557254651.db2.gz OUYLNPGDEQFRIB-UHFFFAOYSA-N 0 0 428.514 3.156 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101306129 557271814 /nfs/dbraw/zinc/27/18/14/557271814.db2.gz ACQXCZXEOMESSX-FBILQTODSA-N 0 0 438.933 3.323 50 30 IGEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000014201448 557316664 /nfs/dbraw/zinc/31/66/64/557316664.db2.gz UQQNKNNCHYXFGK-KDOFPFPSSA-N 0 0 436.537 3.379 50 30 IGEARN COc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(N)=O ZINC000024508159 557326654 /nfs/dbraw/zinc/32/66/54/557326654.db2.gz VRHDXGZAWDCOHH-UHFFFAOYSA-N 0 0 440.805 3.013 50 30 IGEARN Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cnn1-c1ccccc1 ZINC000102497295 557336557 /nfs/dbraw/zinc/33/65/57/557336557.db2.gz UETIOOKAHUOJLE-MRJHHRETSA-N 0 0 434.496 3.147 50 30 IGEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C ZINC000102504866 557339561 /nfs/dbraw/zinc/33/95/61/557339561.db2.gz UWQMRMFEVZNIGW-OBVHCKHUSA-N 0 0 445.475 3.435 50 30 IGEARN COc1ccc(N2/C(=N\C(=O)CCCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102664860 557362244 /nfs/dbraw/zinc/36/22/44/557362244.db2.gz HFHKJXTVHMBVMB-LPDJZZSPSA-N 0 0 444.578 3.320 50 30 IGEARN COc1ccc(OC)c([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102747861 557378924 /nfs/dbraw/zinc/37/89/24/557378924.db2.gz KDDCZIZTFGGTSJ-MOBKVPTQSA-N 0 0 449.507 3.168 50 30 IGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000102737632 557379796 /nfs/dbraw/zinc/37/97/96/557379796.db2.gz FMWBPPZOGREPTM-LFVOPCPISA-N 0 0 425.416 3.136 50 30 IGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c(OC)c1 ZINC000102740182 557380571 /nfs/dbraw/zinc/38/05/71/557380571.db2.gz YRWLRZYTKYFBAD-MOBKVPTQSA-N 0 0 447.491 3.412 50 30 IGEARN CCOC(=O)c1c(=O)n(N=Cc2ccc(Cl)cc2)[n-][n+]1CC(=O)c1ccc(Cl)cc1 ZINC000033436107 557397607 /nfs/dbraw/zinc/39/76/07/557397607.db2.gz ASDHWZBMAPEBSO-FOKLQQMPSA-O 0 0 448.286 3.125 50 30 IGEARN CCN1C(=O)[C@@H]([C@H](O)c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000100289810 557398046 /nfs/dbraw/zinc/39/80/46/557398046.db2.gz CWFZYOJXNPBBSO-WEIAAZMQSA-N 0 0 444.509 3.175 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC ZINC000102876158 557402219 /nfs/dbraw/zinc/40/22/19/557402219.db2.gz JLVPQJXWEZHKEC-JBCNATCCSA-N 0 0 441.480 3.089 50 30 IGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000100455328 557403941 /nfs/dbraw/zinc/40/39/41/557403941.db2.gz REFDZHCGTSWCNY-MOBKVPTQSA-N 0 0 447.491 3.412 50 30 IGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102867005 557404716 /nfs/dbraw/zinc/40/47/16/557404716.db2.gz DHIPGHSQGIAZDJ-JBCNATCCSA-N 0 0 441.480 3.256 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000102884359 557409061 /nfs/dbraw/zinc/40/90/61/557409061.db2.gz NCOZXJHXMORKJA-MRJHHRETSA-N 0 0 425.481 3.470 50 30 IGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102930734 557412375 /nfs/dbraw/zinc/41/23/75/557412375.db2.gz IQRNMJQGEUGGLB-YDJIHCHBSA-N 0 0 440.452 3.370 50 30 IGEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1 ZINC000006073567 562946091 /nfs/dbraw/zinc/94/60/91/562946091.db2.gz ONWNQVVIRSZAED-UHFFFAOYSA-N 0 0 425.514 3.292 50 30 IGEARN COc1cc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)o2)cc(OC)c1OC ZINC000008587190 562950281 /nfs/dbraw/zinc/95/02/81/562950281.db2.gz ZJJBTCMIDFLZOX-UHFFFAOYSA-N 0 0 426.454 3.365 50 30 IGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)C1CC1 ZINC000008974911 562966481 /nfs/dbraw/zinc/96/64/81/562966481.db2.gz KROTXHSGEACMDF-PQKGRCELSA-N 0 0 449.779 3.114 50 30 IGEARN C=CCN1c2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc2OCC(C)(C)C1=O ZINC000009171188 562967960 /nfs/dbraw/zinc/96/79/60/562967960.db2.gz SCGFSNUTDKMRGI-UHFFFAOYSA-N 0 0 444.509 3.196 50 30 IGEARN CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1 ZINC000009462226 562971451 /nfs/dbraw/zinc/97/14/51/562971451.db2.gz NUPALWZWCKLJLZ-INIZCTEOSA-N 0 0 443.525 3.147 50 30 IGEARN CSc1cccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009530014 562972973 /nfs/dbraw/zinc/97/29/73/562972973.db2.gz HKFHPCPECNALHC-IAGOWNOFSA-N 0 0 433.580 3.150 50 30 IGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000015894560 563018262 /nfs/dbraw/zinc/01/82/62/563018262.db2.gz FEDYFLLBGGSUMK-NCCQTLTRSA-N 0 0 432.542 3.056 50 30 IGEARN CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1F)c1cc(O)ccc1O2 ZINC000015953280 563020398 /nfs/dbraw/zinc/02/03/98/563020398.db2.gz LVDPHUNEBVLPFQ-NCELDCMTSA-N 0 0 442.516 3.386 50 30 IGEARN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000000910836 568636794 /nfs/dbraw/zinc/63/67/94/568636794.db2.gz ARFGBDSTJQRUPC-AYIBLLACSA-N 0 0 437.451 3.362 50 30 IGEARN CC(C)(C)C(=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 ZINC000256948984 568664827 /nfs/dbraw/zinc/66/48/27/568664827.db2.gz PHEOVVDXTQVHAZ-SHVCTFMTSA-N 0 0 444.568 3.155 50 30 IGEARN CC(=O)OCCN(C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12)C(C)=O ZINC000261492006 568734540 /nfs/dbraw/zinc/73/45/40/568734540.db2.gz PDRYIRDFTLDREO-SYJGVCCFSA-N 0 0 429.557 3.479 50 30 IGEARN COc1ccc(-c2csc(C3=C(N)N(C[C@H]4COc5ccccc5O4)CC3=O)n2)cc1 ZINC000218468043 568758528 /nfs/dbraw/zinc/75/85/28/568758528.db2.gz LXDULUDSSAKTEY-INIZCTEOSA-N 0 0 435.505 3.171 50 30 IGEARN Cc1ccc(N2c3nc(N)c4c(N)nc(N5CCCCC5)c(C#N)c4c3CC2=O)cc1C ZINC000025748193 568778992 /nfs/dbraw/zinc/77/89/92/568778992.db2.gz OLBFCGYZCLZCLU-UHFFFAOYSA-N 0 0 427.512 3.494 50 30 IGEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)C1 ZINC000009234058 568818476 /nfs/dbraw/zinc/81/84/76/568818476.db2.gz RVDFDZYZQZLBGY-INIZCTEOSA-N 0 0 441.915 3.321 50 30 IGEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000001474161 568822711 /nfs/dbraw/zinc/82/27/11/568822711.db2.gz ZKEAYZMAGVBERW-SSZFMOIBSA-N 0 0 426.567 3.380 50 30 IGEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC)c(OC)c4)c(=O)n3n2)cc1 ZINC000016736622 568830409 /nfs/dbraw/zinc/83/04/09/568830409.db2.gz SWTYYBUBFBRNHV-ZHZULCJRSA-N 0 0 435.505 3.338 50 30 IGEARN CCOC(=O)C1=C(C(=O)c2ccc(F)cc2)N2N=Cc3ccccc3[C@@H]2[C@@H]1C(=O)OCC ZINC000004542976 568841872 /nfs/dbraw/zinc/84/18/72/568841872.db2.gz VLWHHOZMHHJZPJ-UYAOXDASSA-N 0 0 436.439 3.409 50 30 IGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1 ZINC000006134333 568845036 /nfs/dbraw/zinc/84/50/36/568845036.db2.gz KMUQNAFRLBLMID-NRFANRHFSA-N 0 0 432.480 3.345 50 30 IGEARN C=CCOc1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 ZINC000030940820 568865832 /nfs/dbraw/zinc/86/58/32/568865832.db2.gz USOMXLYOJABPEZ-LJQANCHMSA-N 0 0 436.917 3.461 50 30 IGEARN C=CCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 ZINC000030940632 568865868 /nfs/dbraw/zinc/86/58/68/568865868.db2.gz RCPZQXLEXMEAML-LJQANCHMSA-N 0 0 436.917 3.461 50 30 IGEARN C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000033341281 568866334 /nfs/dbraw/zinc/86/63/34/568866334.db2.gz ZKEAYZMAGVBERW-DTQAZKPQSA-N 0 0 426.567 3.380 50 30 IGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)NC)cc1 ZINC000016689822 568938366 /nfs/dbraw/zinc/93/83/66/568938366.db2.gz VVVSOZKNGDDILA-UHFFFAOYSA-N 0 0 447.582 3.340 50 30 IGEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc2ccccc21)c1ccccc1 ZINC000005916579 568940349 /nfs/dbraw/zinc/94/03/49/568940349.db2.gz WTQZPPPVZNRFFC-LQKURTRISA-N 0 0 438.491 3.461 50 30 IGEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)NC(C)C)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164181 568968059 /nfs/dbraw/zinc/96/80/59/568968059.db2.gz JPKNULIULUMFFO-QHCPKHFHSA-N 0 0 436.537 3.433 50 30 IGEARN C[C@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(C#N)cc3)cc2NC1=O ZINC000065078304 569100549 /nfs/dbraw/zinc/10/05/49/569100549.db2.gz GYEPHGJJSCTDJT-ZDUSSCGKSA-N 0 0 429.523 3.041 50 30 IGEARN N#Cc1cccc(C(=O)N2CCC(n3cc(-c4nc(-c5ccccc5)no4)nn3)CC2)c1 ZINC000169777541 569102860 /nfs/dbraw/zinc/10/28/60/569102860.db2.gz CSOKFBTUKMPLLM-UHFFFAOYSA-N 0 0 425.452 3.344 50 30 IGEARN Cc1ccc(-c2noc(-c3nnc(SCC(=O)Nc4cccc(C#N)c4)n3C)n2)cc1 ZINC000065099993 569104952 /nfs/dbraw/zinc/10/49/52/569104952.db2.gz KMPKZISGHYLNJO-UHFFFAOYSA-N 0 0 431.481 3.443 50 30 IGEARN C[C@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N)c1ccccc1 ZINC000036627711 569126294 /nfs/dbraw/zinc/12/62/94/569126294.db2.gz COGGSWOTZWKSHQ-INIZCTEOSA-N 0 0 438.509 3.407 50 30 IGEARN N#Cc1cnc(N2CCCCC2)n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1=O ZINC000065307065 569133454 /nfs/dbraw/zinc/13/34/54/569133454.db2.gz ZRMQBHMURYURSO-UHFFFAOYSA-N 0 0 439.825 3.416 50 30 IGEARN Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)o1 ZINC000170623870 569148392 /nfs/dbraw/zinc/14/83/92/569148392.db2.gz XHILUNVYZVVUSN-UHFFFAOYSA-N 0 0 435.720 3.326 50 30 IGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000002304944 569271638 /nfs/dbraw/zinc/27/16/38/569271638.db2.gz OFMHAPBANVYYCU-BARSGRSVSA-N 0 0 430.529 3.273 50 30 IGEARN C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000008882832 569291900 /nfs/dbraw/zinc/29/19/00/569291900.db2.gz JKHKJWCGPXUYDU-JLHYYAGUSA-N 0 0 448.454 3.247 50 30 IGEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O ZINC000002424496 569302391 /nfs/dbraw/zinc/30/23/91/569302391.db2.gz XZQQHEOMJRRQIA-NHDPSOOVSA-N 0 0 441.436 3.160 50 30 IGEARN COc1ccc([C@H](C#N)N2CCN([C@@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000019973731 569332342 /nfs/dbraw/zinc/33/23/42/569332342.db2.gz RWASTFIQFCMNMU-PMACEKPBSA-N 0 0 436.512 3.168 50 30 IGEARN COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(C)cc(=O)oc4c1)N(C)CC3)OCO2 ZINC000020111734 569334558 /nfs/dbraw/zinc/33/45/58/569334558.db2.gz GHNGNYPHJNRHSC-LJQANCHMSA-N 0 0 433.460 3.450 50 30 IGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccnc1 ZINC000020309110 569359689 /nfs/dbraw/zinc/35/96/89/569359689.db2.gz FCKQSFAVEIBXMH-NRFANRHFSA-N 0 0 431.492 3.470 50 30 IGEARN COc1ccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)cc1 ZINC000095346270 569361516 /nfs/dbraw/zinc/36/15/16/569361516.db2.gz GPIKTKHIYRHKRF-UHFFFAOYSA-N 0 0 447.583 3.410 50 30 IGEARN N#Cc1ccc(CSCC(=O)N2CCNC(=O)[C@H]2c2ccccc2Br)cc1 ZINC000095453525 569368257 /nfs/dbraw/zinc/36/82/57/569368257.db2.gz URQMEZADNQTRBP-LJQANCHMSA-N 0 0 444.354 3.254 50 30 IGEARN N#Cc1ccc(-c2nnc(CN3CCN(Cc4ccc(Br)cn4)CC3)o2)cc1 ZINC000095941316 569375416 /nfs/dbraw/zinc/37/54/16/569375416.db2.gz ZNOBEAGIBHYQTG-UHFFFAOYSA-N 0 0 439.317 3.084 50 30 IGEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sccc2C(N)=O)c1 ZINC000002627970 569411860 /nfs/dbraw/zinc/41/18/60/569411860.db2.gz CFWFEZXOOHUUIF-UHFFFAOYSA-N 0 0 441.534 3.481 50 30 IGEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000002654685 569415213 /nfs/dbraw/zinc/41/52/13/569415213.db2.gz JFQYTJWFFXISLM-UHFFFAOYSA-N 0 0 426.523 3.422 50 30 IGEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccncc1 ZINC000002654258 569415254 /nfs/dbraw/zinc/41/52/54/569415254.db2.gz WUJHRZUMJVWDMP-UHFFFAOYSA-N 0 0 434.525 3.382 50 30 IGEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCn3c4ccccc4nc32)CC1 ZINC000028987391 569423906 /nfs/dbraw/zinc/42/39/06/569423906.db2.gz AQMCUAOSIGVMKS-UHFFFAOYSA-N 0 0 428.452 3.419 50 30 IGEARN CC(C)n1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000254743995 569430486 /nfs/dbraw/zinc/43/04/86/569430486.db2.gz JSGSJXRSVRAUTP-UHFFFAOYSA-N 0 0 432.484 3.442 50 30 IGEARN N#Cc1c2nc3ccccc3nc2n(CCCO)c1NC(=O)c1ccc(Br)o1 ZINC000003174773 569441237 /nfs/dbraw/zinc/44/12/37/569441237.db2.gz NOJHDLWOKPFKPY-UHFFFAOYSA-N 0 0 440.257 3.446 50 30 IGEARN N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000003302459 569445080 /nfs/dbraw/zinc/44/50/80/569445080.db2.gz KUMSCTJHAJPHFS-UHFFFAOYSA-N 0 0 434.279 3.213 50 30 IGEARN COC(=O)CC(c1cc2cc(OC)ccc2[nH]c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217861642 569454166 /nfs/dbraw/zinc/45/41/66/569454166.db2.gz MKTBKFJFXNLLKW-INIZCTEOSA-N 0 0 433.416 3.075 50 30 IGEARN COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1OC ZINC000008834448 569477914 /nfs/dbraw/zinc/47/79/14/569477914.db2.gz DJVVBDMTMJGURG-GOSISDBHSA-N 0 0 445.523 3.213 50 30 IGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)cc1OC ZINC000008844465 569478581 /nfs/dbraw/zinc/47/85/81/569478581.db2.gz VAXICBXMSZAKPR-UHFFFAOYSA-N 0 0 436.443 3.332 50 30 IGEARN CCCCn1c2ccccc2nc(CCC(=O)OCC(=O)NC2(C#N)CCCCC2)c1=O ZINC000008881497 569482877 /nfs/dbraw/zinc/48/28/77/569482877.db2.gz CEBZAABVLWGWHB-UHFFFAOYSA-N 0 0 438.528 3.015 50 30 IGEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4ccccc4c3=O)C(=O)N2CCCOCC)C1=O ZINC000008915527 569485570 /nfs/dbraw/zinc/48/55/70/569485570.db2.gz RKZFVUZFSLYFQT-AREMUKBSSA-N 0 0 444.487 3.452 50 30 IGEARN C=CCN1c2ccccc2[C@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC)C1=O ZINC000008915654 569485592 /nfs/dbraw/zinc/48/55/92/569485592.db2.gz HLKYVFQLPSTIJZ-SANMLTNESA-N 0 0 444.487 3.370 50 30 IGEARN C=CCc1ccc(OCCOc2ccc(/C=N/NC(=S)NC)cc2OC)c(OC)c1 ZINC000009113235 569502500 /nfs/dbraw/zinc/50/25/00/569502500.db2.gz SEJSFYPUXCESIX-BUVRLJJBSA-N 0 0 429.542 3.318 50 30 IGEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000009129870 569505873 /nfs/dbraw/zinc/50/58/73/569505873.db2.gz IVYWCWZTLZACNH-UHFFFAOYSA-N 0 0 426.498 3.380 50 30 IGEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2OCC(C)(C)C1=O ZINC000009166765 569508935 /nfs/dbraw/zinc/50/89/35/569508935.db2.gz IFNKYKISIBAKLT-UHFFFAOYSA-N 0 0 446.525 3.442 50 30 IGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000009187478 569510340 /nfs/dbraw/zinc/51/03/40/569510340.db2.gz DVKWCCFZAXRHPU-NCUQJHPUSA-N 0 0 432.542 3.450 50 30 IGEARN O=C(CSCc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000009187852 569510465 /nfs/dbraw/zinc/51/04/65/569510465.db2.gz SWUUNGUHASVMSY-HTSCIXTASA-N 0 0 432.592 3.221 50 30 IGEARN C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@H]2CCC)C1=O ZINC000009240863 569514628 /nfs/dbraw/zinc/51/46/28/569514628.db2.gz IXRXHULXHKRONE-AVRDEDQJSA-N 0 0 428.489 3.177 50 30 IGEARN Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12 ZINC000009336356 569523379 /nfs/dbraw/zinc/52/33/79/569523379.db2.gz PGAHMBCHHURXPR-UHFFFAOYSA-N 0 0 437.504 3.133 50 30 IGEARN C[C@@H]1CN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 ZINC000009379649 569527726 /nfs/dbraw/zinc/52/77/26/569527726.db2.gz GKZJAMKQIIUKJK-UAQKDTLBSA-N 0 0 432.523 3.110 50 30 IGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000009412948 569531647 /nfs/dbraw/zinc/53/16/47/569531647.db2.gz FCJWTIBCSFVXDF-JBCNATCCSA-N 0 0 442.462 3.109 50 30 IGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000009447918 569536088 /nfs/dbraw/zinc/53/60/88/569536088.db2.gz PAJRKAGTNUDLCR-HJBZLIQNSA-N 0 0 438.933 3.323 50 30 IGEARN COc1ccccc1N1/C(=N/C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000009448825 569536141 /nfs/dbraw/zinc/53/61/41/569536141.db2.gz CJZXTCPYFKOKRP-HVDZMUCUSA-N 0 0 444.578 3.320 50 30 IGEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009451641 569536444 /nfs/dbraw/zinc/53/64/44/569536444.db2.gz NEGZNXYYZBCJGG-RKRZTECPSA-N 0 0 438.933 3.323 50 30 IGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1ccccc1N(Cc1ccccc1)C2=O ZINC000009510383 569542740 /nfs/dbraw/zinc/54/27/40/569542740.db2.gz CGSOBBYHHVUUPI-AREMUKBSSA-N 0 0 444.487 3.242 50 30 IGEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2C[C@@H]1CCCO1 ZINC000009557067 569546840 /nfs/dbraw/zinc/54/68/40/569546840.db2.gz CRLHWFWTYPZHAM-QYBDOPJKSA-N 0 0 446.503 3.355 50 30 IGEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000009580815 569548878 /nfs/dbraw/zinc/54/88/78/569548878.db2.gz AFXGFICXEYNRNO-WFJJUKAGSA-N 0 0 436.942 3.020 50 30 IGEARN Cc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)c(C)c1 ZINC000009619496 569553442 /nfs/dbraw/zinc/55/34/42/569553442.db2.gz MTVQBDRBXUWTEC-QGZVFWFLSA-N 0 0 431.558 3.250 50 30 IGEARN COc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000010382190 569581758 /nfs/dbraw/zinc/58/17/58/569581758.db2.gz UURZXUBHWVJTJH-UHFFFAOYSA-N 0 0 426.527 3.214 50 30 IGEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C(\C)Cl ZINC000009287140 569582756 /nfs/dbraw/zinc/58/27/56/569582756.db2.gz QKQODNAFNJYPOP-CZBNATBTSA-N 0 0 426.908 3.078 50 30 IGEARN CN(C)S(=O)(=O)c1ccc(-c2csc(N=NCc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000009358603 569582962 /nfs/dbraw/zinc/58/29/62/569582962.db2.gz QMZVQWCSQVAIOU-YBFXNURJSA-N 0 0 431.499 3.415 50 30 IGEARN