smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(O)[nH]c2c3ccc(-c4ccccc4)nc3sc21 ZINC000005687438 170129446 /nfs/dbraw/zinc/12/94/46/170129446.db2.gz QZEAWIOWNZQMHW-UHFFFAOYSA-N 0 2 294.335 3.923 50 0 CHAALN O=c1c2ccc(O)cc2occ1-c1ccccc1Cl ZINC000005731332 170134484 /nfs/dbraw/zinc/13/44/84/170134484.db2.gz YMZAYLQBCODNGT-UHFFFAOYSA-N 0 2 272.687 3.819 50 0 biogenic CHAALN CC(C)Oc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 ZINC000005817433 170142964 /nfs/dbraw/zinc/14/29/64/170142964.db2.gz ZWYPRYNCQBGZBU-UHFFFAOYSA-N 0 2 296.322 3.953 50 0 biogenic CHAALN CCCCc1c(O)c2ccc(Cl)c(Cl)c2[nH]c1=O ZINC000006693637 170226607 /nfs/dbraw/zinc/22/66/07/170226607.db2.gz CMJGPMDTTJSXAB-UHFFFAOYSA-N 0 2 286.158 3.883 50 0 CHAALN CCSc1nnc(C=Cc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000075260246 566938165 /nfs/dbraw/zinc/93/81/65/566938165.db2.gz HBZSMIAZGFVIPK-VMPITWQZSA-N 0 2 293.779 3.513 50 0 CHAALN Cc1c(Cl)cccc1NS(=O)(=O)c1cccs1 ZINC000000378909 567827914 /nfs/dbraw/zinc/82/79/14/567827914.db2.gz GCLGQPXRMYSZAZ-UHFFFAOYSA-N 0 2 287.793 3.511 50 0 CHAALN O=C1CC(c2ccc(Cl)cc2)=NN1c1ccccc1 ZINC000100070108 567911338 /nfs/dbraw/zinc/91/13/38/567911338.db2.gz BMYYACBMCIIUKF-UHFFFAOYSA-N 0 2 270.719 3.898 50 0 CHAALN S=c1[nH]nc(C[C@H](Cc2ccccc2)c2ccco2)o1 ZINC000524734430 1126793017 /nfs/dbraw/zinc/79/30/17/1126793017.db2.gz DRKYHPUEROSQJR-LBPRGKRZSA-N 0 2 286.356 3.520 50 0 CHAALN CCc1nc(C)cc(Oc2ccc3c(C)cc(=O)oc3c2)n1 ZINC000225815636 189765194 /nfs/dbraw/zinc/76/51/94/189765194.db2.gz OIAVHMRHWJJRKL-UHFFFAOYSA-N 0 2 296.326 3.555 50 0 CHAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1 ZINC000005730182 170134668 /nfs/dbraw/zinc/13/46/68/170134668.db2.gz HGKUOYYHCHOYOJ-UHFFFAOYSA-N 0 2 270.259 3.613 50 0 CHAALN CCCCc1c(O)[nH]c2cc(Cl)c(Cl)cc2c1=O ZINC000005807080 170141462 /nfs/dbraw/zinc/14/14/62/170141462.db2.gz HPKKSTXALNKAOB-UHFFFAOYSA-N 0 2 286.158 3.883 50 0 CHAALN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=C(O)c1ccccc1 ZINC000039738103 174172066 /nfs/dbraw/zinc/17/20/66/174172066.db2.gz IVDVAMTYPIOUEQ-GDZNZVCISA-N 0 2 256.345 3.511 50 0 CHAALN CCCCOC(=O)[C@@H](c1ccccc1)N1CCCCC1 ZINC000044124393 175143717 /nfs/dbraw/zinc/14/37/17/175143717.db2.gz LNMDSBNLWJRHEY-MRXNPFEDSA-N 0 2 275.392 3.557 50 0 CHAALN CCOC(=O)[C@H](Oc1ccccc1C)c1ccccc1 ZINC000044125572 175143800 /nfs/dbraw/zinc/14/38/00/175143800.db2.gz PUNGXYHJMCCRMC-MRXNPFEDSA-N 0 2 270.328 3.678 50 0 CHAALN CC(C)(C)C[C@H]([NH2+]C1CCC(C(=O)[O-])CC1)C(F)(F)F ZINC000263426203 330055278 /nfs/dbraw/zinc/05/52/78/330055278.db2.gz QOFKMPBVCIXTNK-ILDUYXDCSA-N 0 2 295.345 3.587 50 0 CHAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cccs1 ZINC000000378906 567828012 /nfs/dbraw/zinc/82/80/12/567828012.db2.gz MZCANGYKZADNNF-UHFFFAOYSA-N 0 2 287.793 3.511 50 0 CHAALN CCCCCCSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000013628595 567866812 /nfs/dbraw/zinc/86/68/12/567866812.db2.gz OGQLIWBRWHUTEL-UHFFFAOYSA-N 0 2 289.404 3.504 50 0 CHAALN Cc1cc(C)cc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)c1 ZINC000016777465 567873856 /nfs/dbraw/zinc/87/38/56/567873856.db2.gz SXDHEBRQDIQQQR-UHFFFAOYSA-N 0 2 292.342 3.605 50 0 CHAALN CCCn1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000000424651 567930430 /nfs/dbraw/zinc/93/04/30/567930430.db2.gz QJCSYJSTJJCHGJ-UHFFFAOYSA-N 0 2 276.386 3.684 50 0 CHAALN Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1F ZINC000006556410 170212733 /nfs/dbraw/zinc/21/27/33/170212733.db2.gz WYRDFHKSCISXMM-UHFFFAOYSA-N 0 2 286.258 3.738 50 0 CHAALN CCOC(=O)[C@H](Oc1cccc(C)c1)c1ccccc1 ZINC000044125564 175143509 /nfs/dbraw/zinc/14/35/09/175143509.db2.gz PUQWKAMFMJITJL-MRXNPFEDSA-N 0 2 270.328 3.678 50 0 CHAALN Cc1nc(-c2c(C)oc3cc(C)cc(=O)c-3c2O)cs1 ZINC000005923746 570325985 /nfs/dbraw/zinc/32/59/85/570325985.db2.gz YIVLAXRSYNLWMI-UHFFFAOYSA-N 0 2 287.340 3.547 50 0 CHAALN O=C(c1c[nH]c(-c2ccncc2)c1)c1cc(Cl)ccc1O ZINC000012597369 570328869 /nfs/dbraw/zinc/32/88/69/570328869.db2.gz SXJBSGFHRDJQAS-UHFFFAOYSA-N 0 2 298.729 3.667 50 0 CHAALN Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)s1 ZINC000069572707 567202179 /nfs/dbraw/zinc/20/21/79/567202179.db2.gz NTUWNCHPUKRZLU-UHFFFAOYSA-N 0 2 287.793 3.511 50 0 CHAALN CSC(=S)Nc1ccc(Br)cc1 ZINC000000135312 567819824 /nfs/dbraw/zinc/81/98/24/567819824.db2.gz PDHYVPIEZSMJRO-UHFFFAOYSA-N 0 2 262.197 3.509 50 0 CHAALN O=c1cc(-c2ccccc2Cl)[nH]n1-c1ccccc1 ZINC000100070117 567912172 /nfs/dbraw/zinc/91/21/72/567912172.db2.gz GLFPHGXOKHHDQU-UHFFFAOYSA-N 0 2 270.719 3.898 50 0 CHAALN Cc1cc2c([nH]c(=S)n(C3CCCC3)c2=O)s1 ZINC000016991101 570225925 /nfs/dbraw/zinc/22/59/25/570225925.db2.gz AQQQIKOVOZEZRN-UHFFFAOYSA-N 0 2 266.391 3.544 50 0 CHAALN O=C(C=C(O)c1ccc(Cl)cc1)c1ccccc1 ZINC000100066963 570258450 /nfs/dbraw/zinc/25/84/50/570258450.db2.gz TYNRJXSHXIDFKH-UHFFFAOYSA-N 0 2 258.704 3.796 50 0 CHAALN O=C(c1c[nH]c(-c2ccccn2)c1)c1cc(Cl)ccc1O ZINC000012597361 570328654 /nfs/dbraw/zinc/32/86/54/570328654.db2.gz QIYKBLTUYBUTAE-UHFFFAOYSA-N 0 2 298.729 3.667 50 0 CHAALN CC(C)CCn1ccc(Nc2nc3ccccc3o2)n1 ZINC000096001990 185061466 /nfs/dbraw/zinc/06/14/66/185061466.db2.gz XMUWIJZUTVLGSS-UHFFFAOYSA-N 0 2 270.336 3.814 50 0 CHAALN COc1ccccc1C(O)=C1C(=O)[C@@H](C(C)C)CC[C@H]1C ZINC000252628688 567069801 /nfs/dbraw/zinc/06/98/01/567069801.db2.gz SVOQHHZZAAXCHG-IOASZLSFSA-N 0 2 288.387 3.765 50 0 CHAALN Cc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O ZINC000005730811 170134674 /nfs/dbraw/zinc/13/46/74/170134674.db2.gz ZGYGAINWBYACRH-UHFFFAOYSA-N 0 2 266.296 3.782 50 0 CHAALN Cc1ccccc1C(=O)C=C(O)c1ccccc1C ZINC000100780514 567913831 /nfs/dbraw/zinc/91/38/31/567913831.db2.gz ATKAXTJKEOYCOI-UHFFFAOYSA-N 0 2 252.313 3.759 50 0 CHAALN COc1ccc(C2=NN(c3ccccc3C)C(=O)C2)cc1 ZINC000018192627 567940391 /nfs/dbraw/zinc/94/03/91/567940391.db2.gz YHKTUBYTDHLVDY-UHFFFAOYSA-N 0 2 280.327 3.562 50 0 CHAALN CCCCCn1c(=O)c2cc(C)sc2[nH]c1=S ZINC000016991479 570226382 /nfs/dbraw/zinc/22/63/82/570226382.db2.gz BYDXZQMKPNTVQS-UHFFFAOYSA-N 0 2 268.407 3.619 50 0 CHAALN CC(C)CCC[C@@H](C)NC(=O)c1ccccc1S ZINC000006509756 170208334 /nfs/dbraw/zinc/20/83/34/170208334.db2.gz LYVBOMHWUCLRQI-GFCCVEGCSA-N 0 2 265.422 3.920 50 0 CHAALN Cc1c(O)ccc2c(=O)c(Oc3ccc(F)cc3)coc12 ZINC000006556310 170212721 /nfs/dbraw/zinc/21/27/21/170212721.db2.gz UWYRSSOEJKQRHU-UHFFFAOYSA-N 0 2 286.258 3.738 50 0 biogenic CHAALN O=S(=O)(Nc1cccc2ccccc21)c1cccs1 ZINC000000156173 567820660 /nfs/dbraw/zinc/82/06/60/567820660.db2.gz QWMMZMCPCHWSCU-UHFFFAOYSA-N 0 2 289.381 3.702 50 0 CHAALN Cc1cc(C)c(C2=C(O)C3(CCCC3)OC2=O)c(C)c1 ZINC000043199379 567891941 /nfs/dbraw/zinc/89/19/41/567891941.db2.gz UWNPKBJDSGDYAU-UHFFFAOYSA-N 0 2 272.344 3.751 50 0 CHAALN O=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n31)CCCC2 ZINC000100642519 567928135 /nfs/dbraw/zinc/92/81/35/567928135.db2.gz GWWIKIUVSZYLLC-UHFFFAOYSA-N 0 2 299.761 3.634 50 0 CHAALN CCCc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1 ZINC000100615496 567928186 /nfs/dbraw/zinc/92/81/86/567928186.db2.gz DUDHANRAJAQRNI-UHFFFAOYSA-N 0 2 287.750 3.708 50 0 CHAALN O=c1c2sccc2[nH]c(=S)n1C1CCCCC1 ZINC000000425412 567930395 /nfs/dbraw/zinc/93/03/95/567930395.db2.gz HBOBAOJCTJIBKG-UHFFFAOYSA-N 0 2 266.391 3.626 50 0 CHAALN CCc1ccccc1Oc1coc2cc(O)ccc2c1=O ZINC000005686817 170128857 /nfs/dbraw/zinc/12/88/57/170128857.db2.gz XLUSTJQFGDFCOX-UHFFFAOYSA-N 0 2 282.295 3.853 50 0 CHAALN O=c1c(Oc2ccccc2Cl)coc2cc(O)ccc12 ZINC000005731327 170134375 /nfs/dbraw/zinc/13/43/75/170134375.db2.gz JRROROHEBIPPQR-UHFFFAOYSA-N 0 2 288.686 3.944 50 0 CHAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccccc1F ZINC000007402813 170282830 /nfs/dbraw/zinc/28/28/30/170282830.db2.gz DXQLNRSPIOFYNY-UHFFFAOYSA-N 0 2 299.754 3.588 50 0 CHAALN CCCCCOc1ccc(C(O)=CC(=O)OCC)cc1 ZINC000102313713 567218952 /nfs/dbraw/zinc/21/89/52/567218952.db2.gz BBEJYBJIFCNROH-NTCAYCPXSA-N 0 2 278.348 3.718 50 0 CHAALN Cc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000000470818 567832123 /nfs/dbraw/zinc/83/21/23/567832123.db2.gz WNKZOPVXPLIANL-UHFFFAOYSA-N 0 2 287.793 3.511 50 0 CHAALN Cc1ccc(C(=O)C=C(O)c2ccc(C)cc2)cc1 ZINC000100801946 567913904 /nfs/dbraw/zinc/91/39/04/567913904.db2.gz XKFZOWRFWMXGQG-UHFFFAOYSA-N 0 2 252.313 3.759 50 0 CHAALN CCc1cccc(CC)c1NS(=O)(=O)c1cccs1 ZINC000000813873 567948270 /nfs/dbraw/zinc/94/82/70/567948270.db2.gz XWWRZSMCAFLKGE-UHFFFAOYSA-N 0 2 295.429 3.674 50 0 CHAALN O=C([O-])c1ccc(-c2ccc(N3CCCCCC3)[nH+]c2)cc1 ZINC000049901075 570350922 /nfs/dbraw/zinc/35/09/22/570350922.db2.gz FNQYLXMCAZURQC-UHFFFAOYSA-N 0 2 296.370 3.827 50 0 CHAALN CC(C)(C)n1cc(C(=O)c2ccc3ccccc3c2O)cn1 ZINC000001393747 169700192 /nfs/dbraw/zinc/70/01/92/169700192.db2.gz QEOYVFLPZKNJGR-UHFFFAOYSA-N 0 2 294.354 3.728 50 0 CHAALN COc1ccccc1Oc1c(C)oc2cc(O)ccc2c1=O ZINC000006556411 170212630 /nfs/dbraw/zinc/21/26/30/170212630.db2.gz ALQXAOJNDYLECZ-UHFFFAOYSA-N 0 2 298.294 3.608 50 0 biogenic CHAALN CO[C@@H](C)c1cccc(-c2cc(C)c(C(=O)[O-])c(C)[nH+]2)c1 ZINC000534671678 328347754 /nfs/dbraw/zinc/34/77/54/328347754.db2.gz OFZOBGBLPAJJDX-LBPRGKRZSA-N 0 2 285.343 3.771 50 0 CHAALN Cc1cccc2[nH+]c(CSc3ccccc3C(=O)[O-])cn21 ZINC000003305942 567167718 /nfs/dbraw/zinc/16/77/18/567167718.db2.gz OBIJAFKZFWAIIE-UHFFFAOYSA-N 0 2 298.367 3.633 50 0 CHAALN Cc1ccc(-c2csc(Nc3ncccn3)n2)cc1 ZINC000067192470 567195333 /nfs/dbraw/zinc/19/53/33/567195333.db2.gz UQVVXJNEXGBOIO-UHFFFAOYSA-N 0 2 268.345 3.652 50 0 CHAALN O=c1cc(-c2ccccc2)nc2c(-c3ccccc3)c[nH]n21 ZINC000100756876 567928534 /nfs/dbraw/zinc/92/85/34/567928534.db2.gz WNUNVRRVEQLTAT-UHFFFAOYSA-N 0 2 287.322 3.769 50 0 CHAALN Cc1ccc(C)c(-c2csc(Nc3ncccn3)n2)c1 ZINC000000202152 567930176 /nfs/dbraw/zinc/93/01/76/567930176.db2.gz DXPVHGPYKCKAJM-UHFFFAOYSA-N 0 2 282.372 3.961 50 0 CHAALN Cc1[nH+]ccn1CC[N@@H+](C)Cc1cccc(Cl)c1Cl ZINC000215396592 570303006 /nfs/dbraw/zinc/30/30/06/570303006.db2.gz XXOYINHFOSUGCP-UHFFFAOYSA-N 0 2 298.217 3.630 50 0 CHAALN CCC(=O)c1c(O)c(Cl)cc(Cl)c1Cl ZINC000052068508 1119281587 /nfs/dbraw/zinc/28/15/87/1119281587.db2.gz ZQPIRUBNPPSHBR-UHFFFAOYSA-N 0 2 253.512 3.945 50 0 CHAALN S=c1[nH]nc(C[C@@H](Cc2ccccc2)c2ccco2)o1 ZINC000524734429 256784543 /nfs/dbraw/zinc/78/45/43/256784543.db2.gz DRKYHPUEROSQJR-GFCCVEGCSA-N 0 2 286.356 3.520 50 0 CHAALN S=C1N=NC(C[C@@H](Cc2ccccc2)c2ccco2)O1 ZINC000524734429 256784544 /nfs/dbraw/zinc/78/45/44/256784544.db2.gz DRKYHPUEROSQJR-GFCCVEGCSA-N 0 2 286.356 3.520 50 0 CHAALN Cc1nc(-c2c(C)oc3cc(O)cc(C)c3c2=O)cs1 ZINC000005730271 170134550 /nfs/dbraw/zinc/13/45/50/170134550.db2.gz NJVMUHKSMDVLQG-UHFFFAOYSA-N 0 2 287.340 3.547 50 0 biogenic CHAALN Cc1ccc(C)c(Oc2coc3cc(O)ccc3c2=O)c1 ZINC000005730460 170134560 /nfs/dbraw/zinc/13/45/60/170134560.db2.gz DWEPWJHNEWKGNG-UHFFFAOYSA-N 0 2 282.295 3.908 50 0 biogenic CHAALN CC[C@H](C)n1c(=O)c2c3c(sc2[nH]c1=S)CCCC3 ZINC000006016531 170168485 /nfs/dbraw/zinc/16/84/85/170168485.db2.gz FXYNFEMDQAPXHP-QMMMGPOBSA-N 0 2 294.445 3.970 50 0 CHAALN CCCCCn1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000006078002 170174348 /nfs/dbraw/zinc/17/43/48/170174348.db2.gz KQWPMZKLANTXFC-UHFFFAOYSA-N 0 2 294.445 3.799 50 0 CHAALN CCCCOC(=O)[C@H](c1ccccc1)N1CCCCC1 ZINC000044124396 175143726 /nfs/dbraw/zinc/14/37/26/175143726.db2.gz LNMDSBNLWJRHEY-INIZCTEOSA-N 0 2 275.392 3.557 50 0 CHAALN CCCc1cc2c(cc1O)oc(C)c(-c1ccccn1)c2=O ZINC000004079352 567184911 /nfs/dbraw/zinc/18/49/11/567184911.db2.gz FJAZHJWLZLBNNC-UHFFFAOYSA-N 0 2 295.338 3.822 50 0 biogenic CHAALN O=c1cc(-c2ccccc2)c2cc(Cl)c(O)cc2o1 ZINC000000146729 567820248 /nfs/dbraw/zinc/82/02/48/567820248.db2.gz TUQNFQUMZKUALD-UHFFFAOYSA-N 0 2 272.687 3.819 50 0 biogenic,in-vitro CHAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1cccs1 ZINC000000170185 567821312 /nfs/dbraw/zinc/82/13/12/567821312.db2.gz GBIGZDOOXKHBGD-UHFFFAOYSA-N 0 2 287.793 3.511 50 0 CHAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1cc(C)cc(C)c1 ZINC000004638832 567858409 /nfs/dbraw/zinc/85/84/09/567858409.db2.gz QYJNXRAUZIPPLV-UHFFFAOYSA-N 0 2 280.327 3.649 50 0 CHAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1ccc(C)cc1C ZINC000004638830 567858634 /nfs/dbraw/zinc/85/86/34/567858634.db2.gz NFKMFKQSSTZBMA-UHFFFAOYSA-N 0 2 280.327 3.649 50 0 CHAALN C[C@@H]1CCc2c(sc3[nH]c(=S)n(C4CC4)c(=O)c23)C1 ZINC000017023006 567874442 /nfs/dbraw/zinc/87/44/42/567874442.db2.gz KFQACORBQRVXCE-SSDOTTSWSA-N 0 2 292.429 3.580 50 0 CHAALN CC(C)n1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000000424659 567930539 /nfs/dbraw/zinc/93/05/39/567930539.db2.gz TYLSEEHMAVFQMA-UHFFFAOYSA-N 0 2 276.386 3.855 50 0 CHAALN Cc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 ZINC000005730533 170134441 /nfs/dbraw/zinc/13/44/41/170134441.db2.gz LAQIGYBWXRPPEA-UHFFFAOYSA-N 0 2 268.268 3.599 50 0 biogenic CHAALN CCCCc1c(C)nc2[nH]c(C3CCCCC3)nn2c1=O ZINC000009167905 170365204 /nfs/dbraw/zinc/36/52/04/170365204.db2.gz KDRHYCQQDBDAJM-UHFFFAOYSA-N 0 2 288.395 3.529 50 0 CHAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3ccc(F)cc3)c2c1 ZINC000021657762 171318192 /nfs/dbraw/zinc/31/81/92/171318192.db2.gz YWNZPDSWKBJOFX-UHFFFAOYSA-N 0 2 296.301 3.546 50 0 CHAALN O=S(=O)(Nc1ccc2ccccc2c1)c1cccs1 ZINC000000241766 567822963 /nfs/dbraw/zinc/82/29/63/567822963.db2.gz BRVPGRSZFMGAPH-UHFFFAOYSA-N 0 2 289.381 3.702 50 0 CHAALN Cc1cc(-c2csc(Nc3ncccn3)n2)ccc1F ZINC000000469160 567832032 /nfs/dbraw/zinc/83/20/32/567832032.db2.gz ALVXKSHNMKZAHK-UHFFFAOYSA-N 0 2 286.335 3.791 50 0 CHAALN CCn1c(=O)c2c(-c3cccs3)csc2[nH]c1=S ZINC000013143201 567865370 /nfs/dbraw/zinc/86/53/70/567865370.db2.gz NRUIJZZBQQZHSB-UHFFFAOYSA-N 0 2 294.426 3.869 50 0 CHAALN Cc1cccn2c(CC(=O)[O-])c(-c3ccc(C)c(C)c3)[nH+]c12 ZINC000019623995 567877774 /nfs/dbraw/zinc/87/77/74/567877774.db2.gz ZFSNTFPQIWKXLO-UHFFFAOYSA-N 0 2 294.354 3.554 50 0 CHAALN CCOc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 ZINC000011865282 567928525 /nfs/dbraw/zinc/92/85/25/567928525.db2.gz SGFJWXLZCYVKLC-UHFFFAOYSA-N 0 2 282.295 3.564 50 0 biogenic CHAALN CC[C@@H](C)n1c(=O)c2c3c(sc2[nH]c1=S)CCCC3 ZINC000006016523 170168352 /nfs/dbraw/zinc/16/83/52/170168352.db2.gz FXYNFEMDQAPXHP-MRVPVSSYSA-N 0 2 294.445 3.970 50 0 CHAALN CCn1c(=O)c2scc(-c3ccccc3)c2[nH]c1=S ZINC000015829084 523108182 /nfs/dbraw/zinc/10/81/82/523108182.db2.gz UUBQTELRWXCHRN-UHFFFAOYSA-N 0 2 288.397 3.807 50 0 CHAALN O=C(N=c1nc(-c2ccccc2)[nH]s1)Oc1ccccc1 ZINC000075283808 566941224 /nfs/dbraw/zinc/94/12/24/566941224.db2.gz UEXSJWBHEPMYLP-UHFFFAOYSA-N 0 2 297.339 3.816 50 0 CHAALN CC(C)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000000170197 567821308 /nfs/dbraw/zinc/82/13/08/567821308.db2.gz PAJUSWBENXLKEQ-UHFFFAOYSA-N 0 2 281.402 3.672 50 0 CHAALN CC(=O)C(Sc1ccc(C)cc1)=C(O)c1ccccc1 ZINC000100839371 567888719 /nfs/dbraw/zinc/88/87/19/567888719.db2.gz MXQZAHZNHPTZTJ-KRWDZBQOSA-N 0 2 284.380 3.928 50 0 CHAALN Cc1cc(C)nc(Nc2nc(-c3ccccc3)cs2)n1 ZINC000003237231 567892601 /nfs/dbraw/zinc/89/26/01/567892601.db2.gz MEYHVGRXGIMJNL-UHFFFAOYSA-N 0 2 282.372 3.961 50 0 CHAALN COc1ccccc1N1N=C(c2ccc(C)cc2)CC1=O ZINC000101265209 567914815 /nfs/dbraw/zinc/91/48/15/567914815.db2.gz DKLABGQZWCAJLP-UHFFFAOYSA-N 0 2 280.327 3.562 50 0 CHAALN O=C(Cc1ccccc1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000467435 567936463 /nfs/dbraw/zinc/93/64/63/567936463.db2.gz ZEMSESGUQGQZES-UHFFFAOYSA-N 0 2 296.153 3.880 50 0 CHAALN CCc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 ZINC000005686790 170128907 /nfs/dbraw/zinc/12/89/07/170128907.db2.gz XHFVKURISNJMFS-UHFFFAOYSA-N 0 2 282.295 3.853 50 0 biogenic CHAALN Cc1sc2[nH]c(=S)n(C3CCCC3)c(=O)c2c1C ZINC000006512047 170208453 /nfs/dbraw/zinc/20/84/53/170208453.db2.gz QOOVGMDLTORJNS-UHFFFAOYSA-N 0 2 280.418 3.853 50 0 CHAALN Cc1ccc(N2N=C(c3ccccc3C)CC2=O)cc1 ZINC000100070175 567911189 /nfs/dbraw/zinc/91/11/89/567911189.db2.gz NHEGDBCEDFSEGR-UHFFFAOYSA-N 0 2 264.328 3.862 50 0 CHAALN COc1cccc([C@@H]2CC[N@@H+]2Cc2ccnc(C(C)C)n2)c1 ZINC000215436924 570302757 /nfs/dbraw/zinc/30/27/57/570302757.db2.gz YMIDCMWSIDDWOF-KRWDZBQOSA-N 0 2 297.402 3.556 50 0 CHAALN CC(C)=CCCC(C)C=CN=Nc1nc(C)cc(=O)[nH]1 ZINC000253534364 1126757032 /nfs/dbraw/zinc/75/70/32/1126757032.db2.gz NPUWDCYNVXIUFK-GTSKENENSA-N 0 2 274.368 3.581 50 0 CHAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)Nc1ccccn1 ZINC000095943946 185037413 /nfs/dbraw/zinc/03/74/13/185037413.db2.gz MLUCOIWFMLWAGD-UHFFFAOYSA-N 0 2 298.129 3.738 50 0 CHAALN S=C(Nc1ccccc1)Nc1ccccc1S ZINC000005593368 170117482 /nfs/dbraw/zinc/11/74/82/170117482.db2.gz VBSNXUWQQVRWSR-UHFFFAOYSA-N 0 2 260.387 3.784 50 0 CHAALN O=c1c2c3c(sc2[nH]c(=S)n1C1CCCC1)CCC3 ZINC000006279539 170188257 /nfs/dbraw/zinc/18/82/57/170188257.db2.gz ODFQUDWKTRJFQT-UHFFFAOYSA-N 0 2 292.429 3.724 50 0 CHAALN COc1ccccc1C(O)=C1C(=O)[C@H](C(C)C)CC[C@@H]1C ZINC000230218360 567159967 /nfs/dbraw/zinc/15/99/67/567159967.db2.gz SVOQHHZZAAXCHG-XEZPLFJOSA-N 0 2 288.387 3.765 50 0 CHAALN Cc1[nH]c(C[N@@H+](C)C[C@]2(c3ccccc3)CC2(C)C)c[nH+]1 ZINC000670446022 567175847 /nfs/dbraw/zinc/17/58/47/567175847.db2.gz QKVILWRFDCAFRW-SFHVURJKSA-N 0 2 283.419 3.518 50 0 CHAALN Cc1[nH]c(C[N@H+](C)C[C@]2(c3ccccc3)CC2(C)C)c[nH+]1 ZINC000670446022 567175851 /nfs/dbraw/zinc/17/58/51/567175851.db2.gz QKVILWRFDCAFRW-SFHVURJKSA-N 0 2 283.419 3.518 50 0 CHAALN CC(C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000011865628 567928600 /nfs/dbraw/zinc/92/86/00/567928600.db2.gz NLWLYTJIXINFTF-UHFFFAOYSA-N 0 2 296.322 3.953 50 0 biogenic CHAALN O=c1nc(-c2ccccn2)[nH]c2c3ccccc3sc21 ZINC000049068725 570299988 /nfs/dbraw/zinc/29/99/88/570299988.db2.gz ALFAOHUTKFMVBY-UHFFFAOYSA-N 0 2 279.324 3.612 50 0 CHAALN Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1 ZINC000006766372 170242234 /nfs/dbraw/zinc/24/22/34/170242234.db2.gz WGDLKKMGZLAZSL-UHFFFAOYSA-N 0 2 268.268 3.599 50 0 biogenic CHAALN Cc1ccc(NS(=O)(=O)c2cccs2)cc1Cl ZINC000002970862 567850519 /nfs/dbraw/zinc/85/05/19/567850519.db2.gz KOTPGHDHHVOARW-UHFFFAOYSA-N 0 2 287.793 3.511 50 0 CHAALN Clc1ccccc1-c1csc(Nc2ncccn2)n1 ZINC000067321829 567196303 /nfs/dbraw/zinc/19/63/03/567196303.db2.gz RVZTULTZWGLZBI-UHFFFAOYSA-N 0 2 288.763 3.997 50 0 CHAALN CC(=O)C(Sc1ccccc1)=C(O)c1ccccc1 ZINC000000448897 567830540 /nfs/dbraw/zinc/83/05/40/567830540.db2.gz ZTGXKGGOORUUBD-INIZCTEOSA-N 0 2 270.353 3.619 50 0 CHAALN Cc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2)cc1 ZINC000100072275 567912110 /nfs/dbraw/zinc/91/21/10/567912110.db2.gz OUMCNCHZBZZNEG-UHFFFAOYSA-N 0 2 268.291 3.692 50 0 CHAALN CCc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1 ZINC000005686720 170129107 /nfs/dbraw/zinc/12/91/07/170129107.db2.gz BFRJZUGDYXGRDU-UHFFFAOYSA-N 0 2 282.295 3.853 50 0 CHAALN O=c1c2ccsc2[nH]c(=S)n1C1CCCCC1 ZINC000006538348 170211748 /nfs/dbraw/zinc/21/17/48/170211748.db2.gz XZBSKLFOGUPGDY-UHFFFAOYSA-N 0 2 266.391 3.626 50 0 CHAALN CCOC(=O)CSC(=S)Nc1c(C)cc(C)cc1C ZINC000003131784 567851588 /nfs/dbraw/zinc/85/15/88/567851588.db2.gz WKLNISBMWXDGOV-UHFFFAOYSA-N 0 2 297.445 3.605 50 0 CHAALN CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000000043094 567816903 /nfs/dbraw/zinc/81/69/03/567816903.db2.gz IIBZPBNMVWOFEQ-UHFFFAOYSA-N 0 2 282.295 3.564 50 0 biogenic CHAALN O=C([O-])/C=C/c1[nH+]c(-c2ccc(Cl)cc2)n2ccccc12 ZINC000000064909 567817295 /nfs/dbraw/zinc/81/72/95/567817295.db2.gz LTTFKBSFXHIBIH-CMDGGOBGSA-N 0 2 298.729 3.753 50 0 CHAALN Oc1c(Cl)cc(Br)cc1Br ZINC000000397569 567828909 /nfs/dbraw/zinc/82/89/09/567828909.db2.gz MQSIWVCWTVYFDP-UHFFFAOYSA-N 0 2 286.350 3.571 50 0 CHAALN CC(=O)c1ccc(NC(=S)Oc2ccccc2)cc1 ZINC000038877838 567891949 /nfs/dbraw/zinc/89/19/49/567891949.db2.gz OYKWXBQCXGDKCT-UHFFFAOYSA-N 0 2 271.341 3.665 50 0 CHAALN O=c1c(-c2nc3ccccc3s2)coc2cc(O)ccc21 ZINC000000042149 567905357 /nfs/dbraw/zinc/90/53/57/567905357.db2.gz LUJUQVJLSQUYQW-UHFFFAOYSA-N 0 2 295.319 3.775 50 0 CHAALN O=C1CC(c2ccccc2)=NN1c1ccc(Cl)cc1 ZINC000100072216 567912059 /nfs/dbraw/zinc/91/20/59/567912059.db2.gz SMZQPCZYWCVTQT-UHFFFAOYSA-N 0 2 270.719 3.898 50 0 CHAALN Cc1ccc(-c2c[nH]n3c2nc(C(C)(C)C)cc3=O)cc1 ZINC000101029142 567914447 /nfs/dbraw/zinc/91/44/47/567914447.db2.gz RRYRBJKJNBRWRC-UHFFFAOYSA-N 0 2 281.359 3.708 50 0 CHAALN O=c1c(-c2cc3ccccc3o2)coc2cc(O)ccc12 ZINC000005731732 1124092095 /nfs/dbraw/zinc/09/20/95/1124092095.db2.gz DVRRRGBSEUHPPA-UHFFFAOYSA-N 0 2 278.263 3.912 50 0 CHAALN Cc1ccc(CCC(=O)C2=C(O)c3cc(C)ccc3C2)cc1 ZINC000257173696 190005808 /nfs/dbraw/zinc/00/58/08/190005808.db2.gz VGHPUJPQLJPBEL-GOSISDBHSA-N 0 2 292.378 3.860 50 0 CHAALN CC(C)Cn1c(=O)c2c3c(sc2[nH]c1=S)CCCC3 ZINC000006016172 170168398 /nfs/dbraw/zinc/16/83/98/170168398.db2.gz IJBQHEVYQJLVDU-UHFFFAOYSA-N 0 2 294.445 3.655 50 0 CHAALN CO[C@H](C)c1cccc(-c2cc(C)c(C(=O)[O-])c(C)[nH+]2)c1 ZINC000534671677 328347885 /nfs/dbraw/zinc/34/78/85/328347885.db2.gz OFZOBGBLPAJJDX-GFCCVEGCSA-N 0 2 285.343 3.771 50 0 CHAALN Cc1[nH]n(C(C)(C)C)c(=O)c1-c1ccc(Cl)cc1 ZINC000001400722 566872290 /nfs/dbraw/zinc/87/22/90/566872290.db2.gz SIAPKVFRTVCDLF-UHFFFAOYSA-N 0 2 264.756 3.560 50 0 CHAALN O=C(NC(=O)c1ccc(Cl)cc1)OC1CCCCC1 ZINC000000108053 567818576 /nfs/dbraw/zinc/81/85/76/567818576.db2.gz IVFJPTPCEMTGPA-UHFFFAOYSA-N 0 2 281.739 3.539 50 0 CHAALN O=C(NC1CCCCCCC1)c1c(O)cc(F)cc1F ZINC000049446514 567946868 /nfs/dbraw/zinc/94/68/68/567946868.db2.gz QYTUCALMHCGHCO-UHFFFAOYSA-N 0 2 283.318 3.513 50 0 CHAALN O=C(c1c(O)c(Cl)cc(Cl)c1Cl)C1CC1 ZINC000052068511 1120900397 /nfs/dbraw/zinc/90/03/97/1120900397.db2.gz LIIJPWCAAVYEED-UHFFFAOYSA-N 0 2 265.523 3.945 50 0 CHAALN S=C1SN=NC1c1ccc(Cl)cc1Cl ZINC000000168605 169561672 /nfs/dbraw/zinc/56/16/72/169561672.db2.gz HWVLADOPEXDISC-UHFFFAOYSA-N 0 2 263.174 3.801 50 0 CHAALN O=c1cc(O)cc2occ(-c3ccc(Cl)cc3)c(O)c1-2 ZINC000005731170 170134345 /nfs/dbraw/zinc/13/43/45/170134345.db2.gz CEYJHCLWEJDJFS-UHFFFAOYSA-N 0 2 288.686 3.525 50 0 biogenic CHAALN O=c1c(-c2ccc(Cl)cc2)coc2cc(O)cc(O)c12 ZINC000005731170 170134346 /nfs/dbraw/zinc/13/43/46/170134346.db2.gz CEYJHCLWEJDJFS-UHFFFAOYSA-N 0 2 288.686 3.525 50 0 biogenic CHAALN Cc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12 ZINC000005730088 170134395 /nfs/dbraw/zinc/13/43/95/170134395.db2.gz LKXDFZSJWKPGBW-UHFFFAOYSA-N 0 2 268.268 3.599 50 0 biogenic CHAALN CSc1cccc(NS(=O)(=O)c2ccc(C)s2)c1 ZINC000008746752 170353701 /nfs/dbraw/zinc/35/37/01/170353701.db2.gz ZNDOUWHGFKSEMG-UHFFFAOYSA-N 0 2 299.442 3.579 50 0 CHAALN CCOC(=O)[C@@H](Oc1cccc(C)c1)c1ccccc1 ZINC000044125568 175143553 /nfs/dbraw/zinc/14/35/53/175143553.db2.gz PUQWKAMFMJITJL-INIZCTEOSA-N 0 2 270.328 3.678 50 0 CHAALN COc1ccccc1C(O)=C1C(=O)[C@@H](C(C)C)CC[C@@H]1C ZINC000252628689 567070042 /nfs/dbraw/zinc/07/00/42/567070042.db2.gz SVOQHHZZAAXCHG-ZENOOKHLSA-N 0 2 288.387 3.765 50 0 CHAALN O=c1[nH]c(-c2ccc(Cl)cc2)nnc1-c1ccccc1 ZINC000096562383 567142571 /nfs/dbraw/zinc/14/25/71/567142571.db2.gz HVRNDBVJRDDIEU-UHFFFAOYSA-N 0 2 283.718 3.565 50 0 CHAALN CC(C)n1c(=O)c2c3c(sc2[nH]c1=S)C[C@@H](C)CC3 ZINC000017023616 567874591 /nfs/dbraw/zinc/87/45/91/567874591.db2.gz RODOWUVBULQFAY-QMMMGPOBSA-N 0 2 294.445 3.826 50 0 CHAALN O=C([O-])/C=C/c1[nH+]c(-c2ccccc2Cl)n2ccccc12 ZINC000000065131 567906519 /nfs/dbraw/zinc/90/65/19/567906519.db2.gz FRBGLBQNBZMABG-CMDGGOBGSA-N 0 2 298.729 3.753 50 0 CHAALN Cc1ccc(C(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1C ZINC000000248769 567925663 /nfs/dbraw/zinc/92/56/63/567925663.db2.gz JITAVGPABYPNCK-UHFFFAOYSA-N 0 2 295.313 3.927 50 0 CHAALN S=C1N[C@@H](c2ccccc2)N[C@@H](c2ccccc2)S1 ZINC000025667004 1120775527 /nfs/dbraw/zinc/77/55/27/1120775527.db2.gz PPCOHTPXMURTDH-UONOGXRCSA-N 0 2 286.425 3.595 50 0 in-vitro CHAALN CC(C)CCC[C@H](C)NC(=O)c1ccccc1S ZINC000006509757 170208338 /nfs/dbraw/zinc/20/83/38/170208338.db2.gz LYVBOMHWUCLRQI-LBPRGKRZSA-N 0 2 265.422 3.920 50 0 CHAALN Cc1cc2c([nH]c(=S)n(Cc3cccs3)c2=O)s1 ZINC000017023601 170722431 /nfs/dbraw/zinc/72/24/31/170722431.db2.gz VYBZRCZDCVQNMA-UHFFFAOYSA-N 0 2 294.426 3.539 50 0 CHAALN O=C([O-])c1cc2ccccc2c(Nc2ccc(F)cc2)[nH+]1 ZINC000037373070 173162887 /nfs/dbraw/zinc/16/28/87/173162887.db2.gz PPDUGLFVEMQBGL-UHFFFAOYSA-N 0 2 282.274 3.816 50 0 CHAALN O=c1c2oc3ccccc3c2[nH]c(=S)n1C1CCCC1 ZINC000100020950 566877690 /nfs/dbraw/zinc/87/76/90/566877690.db2.gz PNVQOTFDQILMPO-UHFFFAOYSA-N 0 2 286.356 3.920 50 0 CHAALN CC(C)c1ccccc1NS(=O)(=O)c1ccccc1F ZINC000003581376 567178883 /nfs/dbraw/zinc/17/88/83/567178883.db2.gz MQWSSPFEXGJPHC-UHFFFAOYSA-N 0 2 293.363 3.750 50 0 CHAALN COc1ccc(-c2csc(Nc3ncccn3)n2)cc1C ZINC000000070721 567817520 /nfs/dbraw/zinc/81/75/20/567817520.db2.gz YMLQFVHWDYAYAN-UHFFFAOYSA-N 0 2 298.371 3.661 50 0 CHAALN CCCCC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000004659247 567858987 /nfs/dbraw/zinc/85/89/87/567858987.db2.gz GKUGCXMRECEWGF-UHFFFAOYSA-N 0 2 262.136 3.828 50 0 CHAALN COc1ccc(C2=NN(c3ccc(C)c(C)c3)C(=O)C2)cc1 ZINC000100072176 567912137 /nfs/dbraw/zinc/91/21/37/567912137.db2.gz KRHGMKXFGPCIMQ-UHFFFAOYSA-N 0 2 294.354 3.870 50 0 CHAALN O=C(/C=C/c1ccco1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000378296 567935918 /nfs/dbraw/zinc/93/59/18/567935918.db2.gz VVOIQWYCOBWHNQ-ONEGZZNKSA-N 0 2 298.125 3.944 50 0 CHAALN CCc1c(C)nc2c(-c3ccc(Cl)cc3)c[nH]n2c1=O ZINC000102801346 567942133 /nfs/dbraw/zinc/94/21/33/567942133.db2.gz JUVUXUVXZXECNA-UHFFFAOYSA-N 0 2 287.750 3.626 50 0 CHAALN CC(=O)C=C(O)c1ccc(Oc2ccc(F)cc2)cc1 ZINC000100503544 570248869 /nfs/dbraw/zinc/24/88/69/570248869.db2.gz GYPBPEFAHWKKOY-UHFFFAOYSA-N 0 2 272.275 3.780 50 0 CHAALN CC(C)CCn1c(=O)c2oc3ccccc3c2[nH]c1=S ZINC000004370986 570334154 /nfs/dbraw/zinc/33/41/54/570334154.db2.gz QBRBWMZQUIWRCK-UHFFFAOYSA-N 0 2 288.372 3.851 50 0 CHAALN O=c1c2ccc(O)cc2occ1-c1ccc(Cl)cc1 ZINC000005731172 170134450 /nfs/dbraw/zinc/13/44/50/170134450.db2.gz CAMGISMGOXUYFB-UHFFFAOYSA-N 0 2 272.687 3.819 50 0 biogenic CHAALN Cc1cc(C)cc(Oc2coc3cc(O)ccc3c2=O)c1 ZINC000005730330 170134579 /nfs/dbraw/zinc/13/45/79/170134579.db2.gz PIDNAWFJEAYWGN-UHFFFAOYSA-N 0 2 282.295 3.908 50 0 CHAALN O=c1c(Oc2ccc(Cl)cc2)coc2cc(O)ccc12 ZINC000005731152 170134606 /nfs/dbraw/zinc/13/46/06/170134606.db2.gz BIWKGGSODHYGIP-UHFFFAOYSA-N 0 2 288.686 3.944 50 0 biogenic CHAALN COc1cccc(Oc2c(C)oc3cc(O)ccc3c2=O)c1 ZINC000006556409 170212802 /nfs/dbraw/zinc/21/28/02/170212802.db2.gz VNGUDJFZBMBPEU-UHFFFAOYSA-N 0 2 298.294 3.608 50 0 biogenic CHAALN O=c1oc2cc(O)ccc2c(O)c1-c1ccc(Cl)cc1 ZINC000009183940 170365484 /nfs/dbraw/zinc/36/54/84/170365484.db2.gz ABZALUTZTAJOSW-UHFFFAOYSA-N 0 2 288.686 3.525 50 0 biogenic CHAALN Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc(F)cc1 ZINC000003885768 260013508 /nfs/dbraw/zinc/01/35/08/260013508.db2.gz PZWFKHRCXBIDHA-UHFFFAOYSA-N 0 2 286.258 3.738 50 0 CHAALN Cc1[nH]c(C[N@@H+](C)C[C@@]2(c3ccccc3)CC2(C)C)c[nH+]1 ZINC000670446018 567176775 /nfs/dbraw/zinc/17/67/75/567176775.db2.gz QKVILWRFDCAFRW-GOSISDBHSA-N 0 2 283.419 3.518 50 0 CHAALN Cc1[nH]c(C[N@H+](C)C[C@@]2(c3ccccc3)CC2(C)C)c[nH+]1 ZINC000670446018 567176782 /nfs/dbraw/zinc/17/67/82/567176782.db2.gz QKVILWRFDCAFRW-GOSISDBHSA-N 0 2 283.419 3.518 50 0 CHAALN CC(C)CC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000363818 567827168 /nfs/dbraw/zinc/82/71/68/567827168.db2.gz GJTWAUNPAYNRBL-UHFFFAOYSA-N 0 2 262.136 3.684 50 0 CHAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccco1 ZINC000000362647 567827129 /nfs/dbraw/zinc/82/71/29/567827129.db2.gz YEZSNTMQOWTSBR-UHFFFAOYSA-N 0 2 272.087 3.544 50 0 CHAALN CCCCc1ccc(NC(=O)c2ccc3[nH]nnc3c2)cc1 ZINC000012541194 1122508045 /nfs/dbraw/zinc/50/80/45/1122508045.db2.gz POIBDCTYFRBZRL-UHFFFAOYSA-N 0 2 294.358 3.553 50 0 CHAALN CC(C)(C)c1ccc(NC(=O)c2ccc3[nH]nnc3c2)cc1 ZINC000012540843 1122508126 /nfs/dbraw/zinc/50/81/26/1122508126.db2.gz XIOWZQFRCYCOBF-UHFFFAOYSA-N 0 2 294.358 3.508 50 0 CHAALN CCc1cc2c(=O)c(-c3ccc(F)cc3)coc2cc1O ZINC000006519581 170208939 /nfs/dbraw/zinc/20/89/39/170208939.db2.gz JASNJIDEWGAXCU-UHFFFAOYSA-N 0 2 284.286 3.867 50 0 CHAALN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=C(O)c1ccccc1 ZINC000035976669 567088839 /nfs/dbraw/zinc/08/88/39/567088839.db2.gz IVDVAMTYPIOUEQ-OGHNNQOOSA-N 0 2 256.345 3.511 50 0 CHAALN Cc1cc(Cl)cc2c(O)c(-c3ccccc3)c(=O)[nH]c12 ZINC000000135997 567819693 /nfs/dbraw/zinc/81/96/93/567819693.db2.gz AZUBXKLDDZETKC-UHFFFAOYSA-N 0 2 285.730 3.863 50 0 CHAALN O=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1O ZINC000002576895 567848314 /nfs/dbraw/zinc/84/83/14/567848314.db2.gz JBFNSJOFKCQBNS-UHFFFAOYSA-N 0 2 267.111 3.930 50 0 CHAALN S=c1[nH]nc(C2c3ccccc3Oc3ccccc32)o1 ZINC000004335965 567856856 /nfs/dbraw/zinc/85/68/56/567856856.db2.gz PKCQVEMMCDUHKM-UHFFFAOYSA-N 0 2 282.324 3.644 50 0 CHAALN Cc1ccccc1N1N=C(c2ccccc2)CC1=O ZINC000100070283 567935745 /nfs/dbraw/zinc/93/57/45/567935745.db2.gz DCQGNHHMNAYFGH-UHFFFAOYSA-N 0 2 250.301 3.553 50 0 CHAALN CC(C)=CCCC(C)C=CN=Nc1nc(C)cc(=O)[nH]1 ZINC000253534365 570360790 /nfs/dbraw/zinc/36/07/90/570360790.db2.gz NPUWDCYNVXIUFK-NSFWBEFFSA-N 0 2 274.368 3.581 50 0 CHAALN Cc1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000000374983 169622350 /nfs/dbraw/zinc/62/23/50/169622350.db2.gz UMWGUTJEWGFUDH-UHFFFAOYSA-N 0 2 287.793 3.511 50 0 CHAALN CCCCn1c(=O)c2c(C)c(C)sc2[nH]c1=S ZINC000004864849 170032813 /nfs/dbraw/zinc/03/28/13/170032813.db2.gz RXPJIWZKRVZASH-UHFFFAOYSA-N 0 2 268.407 3.538 50 0 CHAALN O=C(Nc1ccccc1)c1cc(Cl)cc(Cl)c1O ZINC000005483992 170103771 /nfs/dbraw/zinc/10/37/71/170103771.db2.gz JKHMLEFYWAGOQP-UHFFFAOYSA-N 0 2 282.126 3.951 50 0 CHAALN CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005892681 170150715 /nfs/dbraw/zinc/15/07/15/170150715.db2.gz HSGDTPCOQOJOQY-UHFFFAOYSA-N 0 2 296.322 3.954 50 0 biogenic CHAALN CC(C)Oc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000035689867 172357923 /nfs/dbraw/zinc/35/79/23/172357923.db2.gz NRIVEGLQWAHSEP-UHFFFAOYSA-N 0 2 272.135 3.566 50 0 CHAALN COC(=O)c1cc(OC(C)(C)C)cc(OC(C)(C)C)c1 ZINC000044124069 175143710 /nfs/dbraw/zinc/14/37/10/175143710.db2.gz QWAHZUGRZZKRAB-UHFFFAOYSA-N 0 2 280.364 3.828 50 0 CHAALN O=c1c(-c2ccccc2)cnc2c(-c3ccccc3)c[nH]n21 ZINC000020807652 567136643 /nfs/dbraw/zinc/13/66/43/567136643.db2.gz HURKBRYXIUGMES-UHFFFAOYSA-N 0 2 287.322 3.769 50 0 CHAALN Oc1c(Br)cc(Cl)cc1Br ZINC000000397592 567829124 /nfs/dbraw/zinc/82/91/24/567829124.db2.gz WYZQOLPTPZDTIF-UHFFFAOYSA-N 0 2 286.350 3.571 50 0 CHAALN CC1=NN(c2ccccc2)C(=O)C1CCc1ccccc1 ZINC000100072428 567912090 /nfs/dbraw/zinc/91/20/90/567912090.db2.gz WYUPAUQHSOCOKC-UHFFFAOYSA-N 0 2 278.355 3.672 50 0 CHAALN CCCCc1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000100068853 567912181 /nfs/dbraw/zinc/91/21/81/567912181.db2.gz LXYOMNFVXNRHBM-UHFFFAOYSA-N 0 2 287.388 3.839 50 0 CHAALN CC(=O)C(Sc1ccccc1)=C(O)c1ccccc1 ZINC000100658190 567913601 /nfs/dbraw/zinc/91/36/01/567913601.db2.gz ZTGXKGGOORUUBD-MRXNPFEDSA-N 0 2 270.353 3.619 50 0 CHAALN O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)ccc12 ZINC000000108634 567929454 /nfs/dbraw/zinc/92/94/54/567929454.db2.gz OFHGICWRYGZKGX-UHFFFAOYSA-N 0 2 272.687 3.819 50 0 biogenic CHAALN S=C1N[C@@H](c2ccccc2)N[C@H](c2ccccc2)S1 ZINC000025667016 1120775497 /nfs/dbraw/zinc/77/54/97/1120775497.db2.gz PPCOHTPXMURTDH-KBPBESRZSA-N 0 2 286.425 3.595 50 0 in-vitro CHAALN S=C1N[C@H](c2ccccc2)N[C@@H](c2ccccc2)S1 ZINC000025667009 1120775597 /nfs/dbraw/zinc/77/55/97/1120775597.db2.gz PPCOHTPXMURTDH-ZIAGYGMSSA-N 0 2 286.425 3.595 50 0 in-vitro CHAALN CCc1ccc(-c2csc(N3N=C(C)[C@H](C)C3=O)n2)cc1 ZINC000005046931 170061005 /nfs/dbraw/zinc/06/10/05/170061005.db2.gz VASJPLKJADJPMP-JTQLQIEISA-N 0 2 299.399 3.731 50 0 CHAALN CCc1ccc(-c2csc(-n3[nH]c(C)c(C)c3=O)n2)cc1 ZINC000005046931 170061006 /nfs/dbraw/zinc/06/10/06/170061006.db2.gz VASJPLKJADJPMP-JTQLQIEISA-N 0 2 299.399 3.731 50 0 CHAALN Cc1ccc(OC(=S)Nc2ccc(F)cc2)cc1 ZINC000008686028 170345453 /nfs/dbraw/zinc/34/54/53/170345453.db2.gz UKXGFVBMECMNFZ-UHFFFAOYSA-N 0 2 261.321 3.910 50 0 CHAALN Fc1ccccc1Nc1nc(-c2ccccc2)no1 ZINC000071928157 176302180 /nfs/dbraw/zinc/30/21/80/176302180.db2.gz ZXWSCWLYQSTYKA-UHFFFAOYSA-N 0 2 255.252 3.619 50 0 CHAALN CC(C)(C)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000003335616 566849366 /nfs/dbraw/zinc/84/93/66/566849366.db2.gz AUWSTVHDQUESCW-UHFFFAOYSA-N 0 2 295.429 3.846 50 0 CHAALN Cc1ccc(-c2csc(Nc3ncccn3)n2)cc1C ZINC000067321705 567197384 /nfs/dbraw/zinc/19/73/84/567197384.db2.gz WCBHZDXWCHWVCD-UHFFFAOYSA-N 0 2 282.372 3.961 50 0 CHAALN O=C([O-])CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000000084990 567817734 /nfs/dbraw/zinc/81/77/34/567817734.db2.gz RLVPNSMMTGHJBC-UHFFFAOYSA-N 0 2 272.348 3.559 50 0 CHAALN CCc1ccc(C(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1 ZINC000000248801 567822759 /nfs/dbraw/zinc/82/27/59/567822759.db2.gz KLARQSPOVMTYRJ-UHFFFAOYSA-N 0 2 295.313 3.873 50 0 CHAALN Cc1ccc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1C ZINC000016806943 567873684 /nfs/dbraw/zinc/87/36/84/567873684.db2.gz JCWXFWBXOLMWGL-UHFFFAOYSA-N 0 2 292.342 3.605 50 0 CHAALN CC(C)(C)C(=O)C=C(O)c1ccc(Br)cc1 ZINC000003876596 567884496 /nfs/dbraw/zinc/88/44/96/567884496.db2.gz IPKDKQUFCKJJIH-UHFFFAOYSA-N 0 2 283.165 3.637 50 0 CHAALN O=C(Cc1ccccc1Cl)c1cc(Cl)c(O)cc1O ZINC000064220081 567897860 /nfs/dbraw/zinc/89/78/60/567897860.db2.gz AWASAMCTUCDDGK-UHFFFAOYSA-N 0 2 297.137 3.830 50 0 CHAALN CCCCCn1c(=O)c2ccc(Cl)cc2[nH]c1=S ZINC000096274172 567910159 /nfs/dbraw/zinc/91/01/59/567910159.db2.gz BUCJWRUYMPCNNO-UHFFFAOYSA-N 0 2 282.796 3.529 50 0 CHAALN CCc1oc2cc(O)ccc2c(=O)c1-c1ccccc1OC ZINC000000314076 567926738 /nfs/dbraw/zinc/92/67/38/567926738.db2.gz QSLWUBDWAKVULT-UHFFFAOYSA-N 0 2 296.322 3.737 50 0 biogenic CHAALN Cc1cccc(C(C)C)c1NS(=O)(=O)c1cccs1 ZINC000000813752 567948341 /nfs/dbraw/zinc/94/83/41/567948341.db2.gz OZPWKUIKOXIKBM-UHFFFAOYSA-N 0 2 295.429 3.981 50 0 CHAALN CCc1cc2c([nH]c(=S)n(CCC(C)C)c2=O)s1 ZINC000006006306 170167501 /nfs/dbraw/zinc/16/75/01/170167501.db2.gz DVQAGGSBKSJPCJ-UHFFFAOYSA-N 0 2 282.434 3.729 50 0 CHAALN CC(C)c1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000007055727 170264559 /nfs/dbraw/zinc/26/45/59/170264559.db2.gz VPGBCPLNTWEHGJ-UHFFFAOYSA-N 0 2 293.363 3.750 50 0 CHAALN O=c1cc(O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000057315550 567155859 /nfs/dbraw/zinc/15/58/59/567155859.db2.gz VSYSHYIHWBTFQK-UHFFFAOYSA-N 0 2 277.732 3.616 50 0 CHAALN CCOc1ccccc1Oc1coc2cc(O)ccc2c1=O ZINC000004278393 567191345 /nfs/dbraw/zinc/19/13/45/567191345.db2.gz DGQHOSPYXVIASH-UHFFFAOYSA-N 0 2 298.294 3.690 50 0 biogenic CHAALN Clc1cccc(-c2csc(Nc3ncccn3)n2)c1 ZINC000067321905 567197141 /nfs/dbraw/zinc/19/71/41/567197141.db2.gz RPBIPBNWPLBFAY-UHFFFAOYSA-N 0 2 288.763 3.997 50 0 CHAALN Clc1ccc(-c2csc(Nc3ncccn3)n2)cc1 ZINC000002552467 567848037 /nfs/dbraw/zinc/84/80/37/567848037.db2.gz HFKFOZAQYKCRCU-UHFFFAOYSA-N 0 2 288.763 3.997 50 0 CHAALN O=C(COc1ccc(Cl)cc1)Nc1ccccc1S ZINC000004666299 567858817 /nfs/dbraw/zinc/85/88/17/567858817.db2.gz WITCOAPYNQQTMP-UHFFFAOYSA-N 0 2 293.775 3.646 50 0 CHAALN C[C@H]1CCc2c(sc3[nH]c(=S)n(C4CC4)c(=O)c23)C1 ZINC000017023009 567874607 /nfs/dbraw/zinc/87/46/07/567874607.db2.gz KFQACORBQRVXCE-ZETCQYMHSA-N 0 2 292.429 3.580 50 0 CHAALN COc1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1 ZINC000000043095 567905318 /nfs/dbraw/zinc/90/53/18/567905318.db2.gz MRJBTLOPZXQVMW-UHFFFAOYSA-N 0 2 298.294 3.608 50 0 biogenic CHAALN CC(=O)c1c(O)c(Cl)cc(Br)c1Cl ZINC000232318549 1127887517 /nfs/dbraw/zinc/88/75/17/1127887517.db2.gz YWSQLPBOOQVTFR-UHFFFAOYSA-N 0 2 283.936 3.664 50 0 CHAALN Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccccc1 ZINC000005730086 170134615 /nfs/dbraw/zinc/13/46/15/170134615.db2.gz JFVLCXHMAGAGHF-UHFFFAOYSA-N 0 2 282.295 3.908 50 0 CHAALN CC(C)(C)C[C@@H]([NH2+]C1CCC(C(=O)[O-])CC1)C(F)(F)F ZINC000263426206 330055293 /nfs/dbraw/zinc/05/52/93/330055293.db2.gz QOFKMPBVCIXTNK-VQXHTEKXSA-N 0 2 295.345 3.587 50 0 CHAALN C[C@@H]1CCC[C@H](n2c[nH+]c3cc(C(=O)[O-])ccc32)[C@H]1C ZINC000242538761 566968336 /nfs/dbraw/zinc/96/83/36/566968336.db2.gz JFJGSDXMDSYRFY-SUNKGSAMSA-N 0 2 272.348 3.732 50 0 CHAALN Cc1ccc(-c2csc(Nc3ncccn3)n2)c(C)c1 ZINC000067321690 567197215 /nfs/dbraw/zinc/19/72/15/567197215.db2.gz SXOYJYFSSYXYHI-UHFFFAOYSA-N 0 2 282.372 3.961 50 0 CHAALN CSc1cc(Br)c(O)c(Br)c1 ZINC000000334859 567825456 /nfs/dbraw/zinc/82/54/56/567825456.db2.gz RINORSRNWCGXPY-UHFFFAOYSA-N 0 2 297.999 3.639 50 0 CHAALN CC1=NN(c2ccc(C)cc2)C(=O)C1CCc1ccccc1 ZINC000100072432 567912075 /nfs/dbraw/zinc/91/20/75/567912075.db2.gz AQBMSYPXMOKXHL-UHFFFAOYSA-N 0 2 292.382 3.980 50 0 CHAALN COc1ccc(Nc2[nH+]cc(C(=O)[O-])c3ccccc23)cc1 ZINC000000269747 567925704 /nfs/dbraw/zinc/92/57/04/567925704.db2.gz OZVINBSCSRJWHN-UHFFFAOYSA-N 0 2 294.310 3.685 50 0 CHAALN Cc1cc(O)cc2oc(C)c(Oc3ccccc3)c(=O)c12 ZINC000005730269 170134547 /nfs/dbraw/zinc/13/45/47/170134547.db2.gz PZOQUYMOXKTAQH-UHFFFAOYSA-N 0 2 282.295 3.908 50 0 biogenic CHAALN FC(F)(F)c1n[nH]c(SCc2ccc(Cl)cc2)n1 ZINC000006512367 170208315 /nfs/dbraw/zinc/20/83/15/170208315.db2.gz FDZCLGROJMHINZ-UHFFFAOYSA-N 0 2 293.701 3.769 50 0 CHAALN COc1ccccc1C(O)=C1C(=O)[C@H](C(C)C)CC[C@H]1C ZINC000230218365 567159957 /nfs/dbraw/zinc/15/99/57/567159957.db2.gz SVOQHHZZAAXCHG-WWGRRREGSA-N 0 2 288.387 3.765 50 0 CHAALN O=C(c1cc(Cl)ccc1O)c1ccccc1Cl ZINC000000404038 567829195 /nfs/dbraw/zinc/82/91/95/567829195.db2.gz OSXVZDOVYCTYCW-UHFFFAOYSA-N 0 2 267.111 3.930 50 0 CHAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1F ZINC000003581620 567853237 /nfs/dbraw/zinc/85/32/37/567853237.db2.gz IQQXAJIOPIZQGR-UHFFFAOYSA-N 0 2 299.754 3.588 50 0 CHAALN CC(C)n1c(=O)c2c3c(sc2[nH]c1=S)C[C@H](C)CC3 ZINC000017023619 567874661 /nfs/dbraw/zinc/87/46/61/567874661.db2.gz RODOWUVBULQFAY-MRVPVSSYSA-N 0 2 294.445 3.826 50 0 CHAALN CCCCn1c(=O)c2c3c(sc2[nH]c1=S)CCCC3 ZINC000017945421 567937738 /nfs/dbraw/zinc/93/77/38/567937738.db2.gz FQHRFCAVNFPVQV-UHFFFAOYSA-N 0 2 294.445 3.799 50 0 CHAALN COc1cccc([C@H]2CC[N@@H+]2Cc2ccnc(C(C)C)n2)c1 ZINC000215436878 570302783 /nfs/dbraw/zinc/30/27/83/570302783.db2.gz YMIDCMWSIDDWOF-QGZVFWFLSA-N 0 2 297.402 3.556 50 0 CHAALN CC(C)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000000813859 169680056 /nfs/dbraw/zinc/68/00/56/169680056.db2.gz GAXPTVANQKWUMH-UHFFFAOYSA-N 0 2 281.402 3.672 50 0 CHAALN CCCc1cc2c(cc1O)occ(-c1ccccn1)c2=O ZINC000005686286 170128711 /nfs/dbraw/zinc/12/87/11/170128711.db2.gz KLJYGVMKJZMBQM-UHFFFAOYSA-N 0 2 281.311 3.513 50 0 biogenic CHAALN CCc1cc2c(cc1O)occ(Oc1ccccc1)c2=O ZINC000005686751 170129037 /nfs/dbraw/zinc/12/90/37/170129037.db2.gz NQAMVOXUFXPAIP-UHFFFAOYSA-N 0 2 282.295 3.853 50 0 biogenic CHAALN O=c1cc(-c2ccccc2Cl)[nH]n1-c1ccc(F)cc1 ZINC000009937432 170391624 /nfs/dbraw/zinc/39/16/24/170391624.db2.gz KCPQGHVSODMQRQ-UHFFFAOYSA-N 0 2 288.709 3.625 50 0 CHAALN Cc1ccc(Nc2cc(C(=O)[O-])[nH+]c3ccc(C)cc23)cc1 ZINC000021657775 171318223 /nfs/dbraw/zinc/31/82/23/171318223.db2.gz MHKONBSJWJGAFJ-UHFFFAOYSA-N 0 2 292.338 3.715 50 0 CHAALN Cc1ccc(-c2csc3c2[nH]c(=S)n(C)c3=O)cc1 ZINC000062591974 566878170 /nfs/dbraw/zinc/87/81/70/566878170.db2.gz IVULOSXKKVSFEM-UHFFFAOYSA-N 0 2 288.397 3.633 50 0 CHAALN C[C@@H]1CCC[C@@H](n2c[nH+]c3cc(C(=O)[O-])ccc32)[C@H]1C ZINC000242538762 566968088 /nfs/dbraw/zinc/96/80/88/566968088.db2.gz JFJGSDXMDSYRFY-UHIISALHSA-N 0 2 272.348 3.732 50 0 CHAALN O=C([O-])c1ccc2c(c1)[nH+]cn2C1CCCCCC1 ZINC000000257592 567823357 /nfs/dbraw/zinc/82/33/57/567823357.db2.gz RRDSXPQGOFYKPD-UHFFFAOYSA-N 0 2 258.321 3.630 50 0 CHAALN CCCCc1cc2c(cc1O)oc(C)c(-c1cc[nH]n1)c2=O ZINC000004258328 567856417 /nfs/dbraw/zinc/85/64/17/567856417.db2.gz KWRKZVDNGOYDMP-UHFFFAOYSA-N 0 2 298.342 3.540 50 0 CHAALN CCc1ccc(-c2csc(N3N=C(C)[C@@H](C)C3=O)n2)cc1 ZINC000104158704 567916186 /nfs/dbraw/zinc/91/61/86/567916186.db2.gz VASJPLKJADJPMP-SNVBAGLBSA-N 0 2 299.399 3.731 50 0 CHAALN CCc1ccc(-c2csc(-n3[nH]c(C)c(C)c3=O)n2)cc1 ZINC000104158704 567916187 /nfs/dbraw/zinc/91/61/87/567916187.db2.gz VASJPLKJADJPMP-SNVBAGLBSA-N 0 2 299.399 3.731 50 0 CHAALN Cc1cccc(C(=O)C=C(O)c2cccc(C)c2)c1 ZINC000100914590 567939421 /nfs/dbraw/zinc/93/94/21/567939421.db2.gz IPRKTKNRGBZOMY-UHFFFAOYSA-N 0 2 252.313 3.759 50 0 CHAALN O=c1c(-c2ccccc2Cl)coc2cc(O)cc(O)c12 ZINC000094993400 567127049 /nfs/dbraw/zinc/12/70/49/567127049.db2.gz JHHIXMLRBKTPEW-UHFFFAOYSA-N 0 2 288.686 3.525 50 0 CHAALN O=c1cc(O)cc2occ(-c3ccccc3Cl)c(O)c1-2 ZINC000094993400 567127054 /nfs/dbraw/zinc/12/70/54/567127054.db2.gz JHHIXMLRBKTPEW-UHFFFAOYSA-N 0 2 288.686 3.525 50 0 CHAALN CCc1ccc(-c2csc(Nc3ncccn3)n2)cc1 ZINC000000202118 567822182 /nfs/dbraw/zinc/82/21/82/567822182.db2.gz PDBOZPCCWSWHAC-UHFFFAOYSA-N 0 2 282.372 3.906 50 0 CHAALN CCCCc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000002685264 567848891 /nfs/dbraw/zinc/84/88/91/567848891.db2.gz VAEVVOVFCIBMLC-UHFFFAOYSA-N 0 2 295.429 3.892 50 0 CHAALN C[C@@H]1CCC[C@@H](n2c[nH+]c3cc(C(=O)[O-])ccc32)[C@@H]1C ZINC000003913519 567854718 /nfs/dbraw/zinc/85/47/18/567854718.db2.gz JFJGSDXMDSYRFY-JTNHKYCSSA-N 0 2 272.348 3.732 50 0 CHAALN CCONC(=O)[C@H](C)Sc1cc(Cl)ccc1Cl ZINC000048345847 567886796 /nfs/dbraw/zinc/88/67/96/567886796.db2.gz NCGPYHQEJYFQQZ-ZETCQYMHSA-N 0 2 294.203 3.542 50 0 CHAALN Cc1cccc(N2N=C(c3ccccc3)CC2=O)c1 ZINC000100070221 567911263 /nfs/dbraw/zinc/91/12/63/567911263.db2.gz STMRLLCGFXPXLF-UHFFFAOYSA-N 0 2 250.301 3.553 50 0 CHAALN O=C([O-])c1cccc(-c2ccc(N3CCCCCC3)[nH+]c2)c1 ZINC000049901078 570350878 /nfs/dbraw/zinc/35/08/78/570350878.db2.gz HKCIQIOTSXYTEF-UHFFFAOYSA-N 0 2 296.370 3.827 50 0 CHAALN CCc1ccc2oc(-c3ccc(OC)cc3)c/c(=N\O)c2c1 ZINC000000151703 1119072295 /nfs/dbraw/zinc/07/22/95/1119072295.db2.gz LJEMUBNWZXQYPF-KNTRCKAVSA-N 0 2 295.338 3.961 50 0 CHAALN S=C1N[C@H](c2ccccc2)N[C@H](c2ccccc2)S1 ZINC000025667023 1120775875 /nfs/dbraw/zinc/77/58/75/1120775875.db2.gz PPCOHTPXMURTDH-KGLIPLIRSA-N 0 2 286.425 3.595 50 0 in-vitro CHAALN CCc1cc2c(cc1O)occ(-c1ccc(OC)cc1)c2=O ZINC000005686755 170129051 /nfs/dbraw/zinc/12/90/51/170129051.db2.gz WHSGEXQLXZKQKY-UHFFFAOYSA-N 0 2 296.322 3.737 50 0 biogenic CHAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1C1CCCCC1 ZINC000000186514 567821631 /nfs/dbraw/zinc/82/16/31/567821631.db2.gz KQAHFDDIZFKJCE-UHFFFAOYSA-N 0 2 258.321 3.548 50 0 CHAALN Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1Cl ZINC000003581301 567853018 /nfs/dbraw/zinc/85/30/18/567853018.db2.gz ZLRZBKKHAFRXCY-UHFFFAOYSA-N 0 2 299.754 3.588 50 0 CHAALN O=C([O-])/C=C\c1[nH+]c(-c2ccc(Cl)cc2)n2ccccc12 ZINC000033285417 567906768 /nfs/dbraw/zinc/90/67/68/567906768.db2.gz LTTFKBSFXHIBIH-HJWRWDBZSA-N 0 2 298.729 3.753 50 0 CHAALN Cc1ccc(N2N=C(c3ccccc3)CC2=O)cc1 ZINC000100070170 567911386 /nfs/dbraw/zinc/91/13/86/567911386.db2.gz CUKIYXBQMKSPDY-UHFFFAOYSA-N 0 2 250.301 3.553 50 0 CHAALN CC(=O)c1c(C)oc2c1cc(O)c(Cl)c2Cl ZINC000000501706 567940875 /nfs/dbraw/zinc/94/08/75/567940875.db2.gz UTDCJIBLWUZSIT-UHFFFAOYSA-N 0 2 259.088 3.956 50 0 CHAALN Cc1ccc(CCC(=O)C2=C(O)c3cc(C)ccc3C2)cc1 ZINC000257173697 190006028 /nfs/dbraw/zinc/00/60/28/190006028.db2.gz VGHPUJPQLJPBEL-SFHVURJKSA-N 0 2 292.378 3.860 50 0 CHAALN Cc1cccc(Oc2coc3cc(O)ccc3c2=O)c1 ZINC000005730718 170134665 /nfs/dbraw/zinc/13/46/65/170134665.db2.gz WLBAIDJMWRKCNT-UHFFFAOYSA-N 0 2 268.268 3.599 50 0 biogenic CHAALN CCc1ccc(Oc2coc3cc(O)cc(O)c3c2=O)cc1 ZINC000005908917 170153857 /nfs/dbraw/zinc/15/38/57/170153857.db2.gz DWFQQKXEKFTDSV-UHFFFAOYSA-N 0 2 298.294 3.559 50 0 biogenic CHAALN CCc1ccc(Oc2coc3cc(O)cc(=O)c-3c2O)cc1 ZINC000005908917 170153860 /nfs/dbraw/zinc/15/38/60/170153860.db2.gz DWFQQKXEKFTDSV-UHFFFAOYSA-N 0 2 298.294 3.559 50 0 biogenic CHAALN Cc1cc2c([nH]c(=S)n(C3CCCCC3)c2=O)s1 ZINC000017008390 567874526 /nfs/dbraw/zinc/87/45/26/567874526.db2.gz GUQSXODQEIOOHC-UHFFFAOYSA-N 0 2 280.418 3.934 50 0 CHAALN CC1=NN(c2ccc(F)cc2)C(=O)C1CCc1ccccc1 ZINC000100072426 567912066 /nfs/dbraw/zinc/91/20/66/567912066.db2.gz BTHUGBDAPDRNHB-UHFFFAOYSA-N 0 2 296.345 3.811 50 0 CHAALN CC(C)(C)c1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1 ZINC000100756913 567928563 /nfs/dbraw/zinc/92/85/63/567928563.db2.gz PAEXDVMYHZGCNV-UHFFFAOYSA-N 0 2 285.322 3.539 50 0 CHAALN O=c1c2cc(F)ccc2[nH]c(=S)n1C1CCCCC1 ZINC000000424943 567930393 /nfs/dbraw/zinc/93/03/93/567930393.db2.gz RXOHJGBJFRPJBE-UHFFFAOYSA-N 0 2 278.352 3.703 50 0 CHAALN Cc1nc(-c2c(C)oc3cc(O)c(C)cc3c2=O)cs1 ZINC000006008841 170167558 /nfs/dbraw/zinc/16/75/58/170167558.db2.gz QYKSBIZYPYAIQF-UHFFFAOYSA-N 0 2 287.340 3.547 50 0 CHAALN O=C(NC1CCCCCC1)NC1CCCCCC1 ZINC000044123745 175143923 /nfs/dbraw/zinc/14/39/23/175143923.db2.gz BPKXQDFNAYPJHF-UHFFFAOYSA-N 0 2 252.402 3.731 50 0 CHAALN O=C(Nc1ccncc1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000162833252 567159738 /nfs/dbraw/zinc/15/97/38/567159738.db2.gz NARURRAMHWHUFT-UHFFFAOYSA-N 0 2 298.129 3.738 50 0 CHAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1F ZINC000032502172 567191715 /nfs/dbraw/zinc/19/17/15/567191715.db2.gz GGIQYMJSOSBPTJ-UHFFFAOYSA-N 0 2 270.259 3.613 50 0 CHAALN CSc1ccccc1NC(=S)Nc1cccnc1 ZINC000000116740 567818589 /nfs/dbraw/zinc/81/85/89/567818589.db2.gz FDTCYNFZAVQZSM-UHFFFAOYSA-N 0 2 275.402 3.612 50 0 CHAALN Cc1c(O)ccc2c(=O)c(Oc3ccccc3F)coc12 ZINC000000390349 567828399 /nfs/dbraw/zinc/82/83/99/567828399.db2.gz IQQMIFYMCCRRGN-UHFFFAOYSA-N 0 2 286.258 3.738 50 0 CHAALN C[C@@H]1CCC[C@H](n2c[nH+]c3cc(C(=O)[O-])ccc32)[C@@H]1C ZINC000003913517 567854653 /nfs/dbraw/zinc/85/46/53/567854653.db2.gz JFJGSDXMDSYRFY-GYSYKLTISA-N 0 2 272.348 3.732 50 0 CHAALN CC(C)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000013042453 567864641 /nfs/dbraw/zinc/86/46/41/567864641.db2.gz MYHDXQYRRVCOHG-UHFFFAOYSA-N 0 2 281.402 3.672 50 0 CHAALN S=C1N=NC(C(c2ccccc2)c2ccccc2)O1 ZINC000017946026 567876192 /nfs/dbraw/zinc/87/61/92/567876192.db2.gz YCCKTVQLIQQBMK-UHFFFAOYSA-N 0 2 268.341 3.539 50 0 in-vivo CHAALN S=c1[nH]nc(C(c2ccccc2)c2ccccc2)o1 ZINC000017946026 567876194 /nfs/dbraw/zinc/87/61/94/567876194.db2.gz YCCKTVQLIQQBMK-UHFFFAOYSA-N 0 2 268.341 3.539 50 0 in-vivo CHAALN CC(=O)C(Sc1ccc(C)cc1)=C(O)c1ccccc1 ZINC000100839372 567888713 /nfs/dbraw/zinc/88/87/13/567888713.db2.gz MXQZAHZNHPTZTJ-QGZVFWFLSA-N 0 2 284.380 3.928 50 0 CHAALN CC1(c2ccc(-c3ccc(S)cc3)cc2)OCCO1 ZINC000071783296 570234209 /nfs/dbraw/zinc/23/42/09/570234209.db2.gz ZEKSQPNPOPXXLT-UHFFFAOYSA-N 0 2 272.369 3.862 50 0 CHAALN CCCCCC1=C(N=Nc2nc(C)cc(=O)[nH]2)CCC1C ZINC000254290270 1129681007 /nfs/dbraw/zinc/68/10/07/1129681007.db2.gz KGUKBELBMCCNDP-UHFFFAOYSA-N 0 2 288.395 3.949 50 0 CHAALN COc1ccc(Oc2coc3c(C)c(O)ccc3c2=O)cc1 ZINC000005730087 170134305 /nfs/dbraw/zinc/13/43/05/170134305.db2.gz YUSOOVAXHOQTFK-UHFFFAOYSA-N 0 2 298.294 3.608 50 0 CHAALN Cc1ccc(Cn2cc[nH+]c2-c2ccccc2C(=O)[O-])cc1 ZINC000071497621 176191849 /nfs/dbraw/zinc/19/18/49/176191849.db2.gz NFQHQPRINAAHKS-UHFFFAOYSA-N 0 2 292.338 3.605 50 0 CHAALN COc1ccc(-c2c/c(=N\O)c3cc(F)ccc3o2)cc1 ZINC000013302171 326839163 /nfs/dbraw/zinc/83/91/63/326839163.db2.gz ZAWXQCROUISMNN-NBVRZTHBSA-N 0 2 285.274 3.537 50 0 CHAALN Cc1ccc(SCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000024696378 567882582 /nfs/dbraw/zinc/88/25/82/567882582.db2.gz VNKANMNDYITYIR-UHFFFAOYSA-N 0 2 288.397 3.585 50 0 CHAALN CC1=NN(c2cccc(C)c2)C(=O)C1CCc1ccccc1 ZINC000100072434 567911268 /nfs/dbraw/zinc/91/12/68/567911268.db2.gz KFLYUTCLRSQGOB-UHFFFAOYSA-N 0 2 292.382 3.980 50 0 CHAALN Cc1ccc(C2=NN(c3ccccc3)C(=O)C2)cc1 ZINC000100070101 567912155 /nfs/dbraw/zinc/91/21/55/567912155.db2.gz FWEJPTNPUOYWAS-UHFFFAOYSA-N 0 2 250.301 3.553 50 0 CHAALN O=C1CC(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000100565113 567913542 /nfs/dbraw/zinc/91/35/42/567913542.db2.gz WNAHBSZZRSMTAU-UHFFFAOYSA-N 0 2 293.351 3.855 50 0 aggregator CHAALN O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 ZINC000100565113 567913543 /nfs/dbraw/zinc/91/35/43/567913543.db2.gz WNAHBSZZRSMTAU-UHFFFAOYSA-N 0 2 293.351 3.855 50 0 aggregator CHAALN