smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000002936534 562930802 /nfs/dbraw/zinc/93/08/02/562930802.db2.gz AJKMRFMDBKNIBU-HSZRJFAPSA-N 0 3 442.003 5.169 1 10 IKCFHN CC[C@H]1CN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C ZINC000013607719 562997612 /nfs/dbraw/zinc/99/76/12/562997612.db2.gz VPWBEIUMAJCDIT-FIPFOOKPSA-N 0 3 427.592 5.075 1 10 IKCFHN CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2cccc(Cl)c2S[C@H]1c1ccccc1 ZINC000013760867 563005064 /nfs/dbraw/zinc/00/50/64/563005064.db2.gz JGXAGHYDVHPDLO-VXKWHMMOSA-N 0 3 426.969 5.644 1 10 IKCFHN COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2c(C)cccc21 ZINC000025998771 563028145 /nfs/dbraw/zinc/02/81/45/563028145.db2.gz XGWFUMVIKUDPDW-UHFFFAOYSA-N 0 3 437.436 6.261 1 10 IKCFHN CCS(=O)(=O)Nc1ccc(Nc2c3cccc(C)c3nc3c(C)cccc32)c(OC)c1 ZINC000026842169 563037542 /nfs/dbraw/zinc/03/75/42/563037542.db2.gz NNFOVQBNDZHEPE-UHFFFAOYSA-N 0 3 435.549 5.519 1 10 IKCFHN Nc1ccc2[nH+]c3ccccc3c(Nc3ccc([N-]S(=O)(=O)c4ccccc4)cc3)c2c1 ZINC000026843636 563037650 /nfs/dbraw/zinc/03/76/50/563037650.db2.gz DTEZDTFXHDJFPO-UHFFFAOYSA-N 0 3 440.528 5.515 1 10 IKCFHN CC(=O)Nc1ccc2c(nc3c(C)cccc3c2Nc2ccc(NS(C)(=O)=O)cc2)c1C ZINC000026848461 563037721 /nfs/dbraw/zinc/03/77/21/563037721.db2.gz DGXIPSXTLVFNKW-UHFFFAOYSA-N 0 3 448.548 5.078 1 10 IKCFHN CCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc32)cc1)S(C)(=O)=O ZINC000026935722 563037886 /nfs/dbraw/zinc/03/78/86/563037886.db2.gz ITAQBFHDXPBFEE-UHFFFAOYSA-N 0 3 447.560 5.614 1 10 IKCFHN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(N2CCCCC2)c1 ZINC000027203184 563040688 /nfs/dbraw/zinc/04/06/88/563040688.db2.gz JWIIDDFBTROGJR-UHFFFAOYSA-N 0 3 446.576 5.493 1 10 IKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2F)c1[O-] ZINC000028006430 563049483 /nfs/dbraw/zinc/04/94/83/563049483.db2.gz MLJFPXIRHQYODJ-UHFFFAOYSA-N 0 3 449.957 6.985 1 10 IKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccnc2)c1[O-] ZINC000028009499 563049586 /nfs/dbraw/zinc/04/95/86/563049586.db2.gz INVSNUIOOQTKRO-UHFFFAOYSA-N 0 3 432.955 6.241 1 10 IKCFHN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](NCc1ccccc1O)c1ccccc1 ZINC000029489221 563081507 /nfs/dbraw/zinc/08/15/07/563081507.db2.gz FDZRPLKYQYKXIG-RUZDIDTESA-N 0 3 445.607 6.292 1 10 IKCFHN CC[C@@H]1CN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C ZINC000034633737 563086619 /nfs/dbraw/zinc/08/66/19/563086619.db2.gz VPWBEIUMAJCDIT-QDPGVEIFSA-N 0 3 427.592 5.075 1 10 IKCFHN Cc1c(CN2CCSCC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1 ZINC000036471846 563095338 /nfs/dbraw/zinc/09/53/38/563095338.db2.gz BGUIHAHVGCVANT-UHFFFAOYSA-N 0 3 435.395 6.447 1 10 IKCFHN CCC[N@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cccc(OC)c1[O-] ZINC000036474194 563095414 /nfs/dbraw/zinc/09/54/14/563095414.db2.gz BSJPOHQJMGQRJX-UHFFFAOYSA-N 0 3 427.976 5.707 1 10 IKCFHN CCC[N@@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cccc(OC)c1[O-] ZINC000036474194 563095415 /nfs/dbraw/zinc/09/54/15/563095415.db2.gz BSJPOHQJMGQRJX-UHFFFAOYSA-N 0 3 427.976 5.707 1 10 IKCFHN CCCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(Cl)cc2)cc1 ZINC000042878849 563115932 /nfs/dbraw/zinc/11/59/32/563115932.db2.gz FANTXTJKGOMWAD-UHFFFAOYSA-N 0 3 425.041 6.607 1 10 IKCFHN COc1cccc(CN2CCC[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045211301 563125411 /nfs/dbraw/zinc/12/54/11/563125411.db2.gz XXXMKWLMRIPOOM-HSZRJFAPSA-N 0 3 439.502 5.450 1 10 IKCFHN [O-]c1ccccc1C[NH+]1CCC(CCO[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045227333 563125528 /nfs/dbraw/zinc/12/55/28/563125528.db2.gz ZBJVGPZLFRJZAC-MHZLTWQESA-N 0 3 435.995 6.454 1 10 IKCFHN Cc1c(CN2CCSCC2)cc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(F)cc1 ZINC000064447296 563153241 /nfs/dbraw/zinc/15/32/41/563153241.db2.gz PBNDVVYVJSUKMX-UHFFFAOYSA-N 0 3 434.502 6.159 1 10 IKCFHN Cc1c(CN2CCSCC2)cc(-c2ccccc2C(F)(F)F)n1-c1ccc(F)cc1 ZINC000064454227 563153574 /nfs/dbraw/zinc/15/35/74/563153574.db2.gz FWFRVEGEZMVUBN-UHFFFAOYSA-N 0 3 434.502 6.159 1 10 IKCFHN CC(=O)OC1CC[NH+]([C@@H](c2ccc(Cl)c(Cl)c2)c2c([O-])ccc3ccccc32)CC1 ZINC000072142788 563164882 /nfs/dbraw/zinc/16/48/82/563164882.db2.gz FTSGUKNYQIHBPQ-DEOSSOPVSA-N 0 3 444.358 5.969 1 10 IKCFHN Cc1cnc2n1-c1ccc(N3CCNCC3)cc1Cc1cc(-c3ccc(Cl)cc3)oc1-2 ZINC000073225055 563171188 /nfs/dbraw/zinc/17/11/88/563171188.db2.gz CDAOXEMWBDQTEE-UHFFFAOYSA-N 0 3 430.939 5.075 1 10 IKCFHN Cc1sc(N)nc1-c1ccc(CCN2CCN(c3cccc4ccccc43)CC2)cc1 ZINC000000607479 562918791 /nfs/dbraw/zinc/91/87/91/562918791.db2.gz IBCPOBSZTPUMBP-UHFFFAOYSA-N 0 3 428.605 5.219 1 10 IKCFHN Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CCN3CCCC[C@H]3C2)cc1 ZINC000013607707 562997520 /nfs/dbraw/zinc/99/75/20/562997520.db2.gz ZGHFWBDHZZKWSI-LITSAYRRSA-N 0 3 439.603 5.219 1 10 in-vivo IKCFHN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1ccccc1O)c1ccccc1 ZINC000013737279 563002490 /nfs/dbraw/zinc/00/24/90/563002490.db2.gz FDZRPLKYQYKXIG-VWLOTQADSA-N 0 3 445.607 6.292 1 10 IKCFHN COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2ccc(C)cc21 ZINC000026001532 563028192 /nfs/dbraw/zinc/02/81/92/563028192.db2.gz VEVJTKFCMMVUMI-UHFFFAOYSA-N 0 3 437.436 6.261 1 10 IKCFHN CCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc32)cc1)S(C)(=O)=O ZINC000026937589 563037901 /nfs/dbraw/zinc/03/79/01/563037901.db2.gz VRIJJOXNYAGHNL-UHFFFAOYSA-N 0 3 433.533 5.224 1 10 IKCFHN [O-]c1c(O)cc2c(c1Cl)CC[N@H+](Cc1ccc(C(F)(F)F)cc1)C[C@H]2c1ccccc1 ZINC000027107018 563039909 /nfs/dbraw/zinc/03/99/09/563039909.db2.gz YITDINSHMOIMHM-FQEVSTJZSA-N 0 3 447.884 5.960 1 10 IKCFHN [O-]c1c(O)cc2c(c1Cl)CC[N@@H+](Cc1ccc(C(F)(F)F)cc1)C[C@H]2c1ccccc1 ZINC000027107018 563039910 /nfs/dbraw/zinc/03/99/10/563039910.db2.gz YITDINSHMOIMHM-FQEVSTJZSA-N 0 3 447.884 5.960 1 10 IKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccncc2)c1[O-] ZINC000028016678 563049844 /nfs/dbraw/zinc/04/98/44/563049844.db2.gz CJKXDGCPVANNQD-UHFFFAOYSA-N 0 3 448.954 5.480 1 10 IKCFHN Cc1ccc(-c2cc(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c3ccccc3n2)cc1 ZINC000028244527 563052127 /nfs/dbraw/zinc/05/21/27/563052127.db2.gz PHZGTXBOMBLHIH-UHFFFAOYSA-N 0 3 438.575 5.407 1 10 IKCFHN Cc1cc(C)c(O)c(N=Nc2cccc3c2C(c2ccccc2Cl)=N[C@@H](C)C(=O)N3)c1 ZINC000029125520 563074367 /nfs/dbraw/zinc/07/43/67/563074367.db2.gz FMYCXRAOVUODSZ-FSJRDOOXSA-N 0 3 432.911 6.256 1 10 IKCFHN Nc1ccc(CCCN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040431128 563103567 /nfs/dbraw/zinc/10/35/67/563103567.db2.gz JELNYWZNGODLTO-UHFFFAOYSA-N 0 3 440.635 5.407 1 10 IKCFHN c1ccc(CN2CCCc3cc(OCCCN4CCN(c5ccccc5)CC4)ccc32)cc1 ZINC000045494991 563134306 /nfs/dbraw/zinc/13/43/06/563134306.db2.gz ITGZDJYRGNLFSG-UHFFFAOYSA-N 0 3 441.619 5.231 1 10 IKCFHN CCCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(SC)cc2)cc1 ZINC000064448311 563153398 /nfs/dbraw/zinc/15/33/98/563153398.db2.gz JEZDTZCBQWRUPC-UHFFFAOYSA-N 0 3 436.690 6.676 1 10 IKCFHN N[C@@H]1N=C(c2ccccc2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc43)cc2)O1 ZINC000084730586 563178545 /nfs/dbraw/zinc/17/85/45/563178545.db2.gz RJUHNRMDMGCSAN-GDLZYMKVSA-N 0 3 442.522 6.234 1 10 IKCFHN [O-]c1ccccc1C[NH2+]CCCCCCNc1c2ccc(Cl)cc2nc2c1CCCC2 ZINC000095558755 563181927 /nfs/dbraw/zinc/18/19/27/563181927.db2.gz YNMJBNMTGPFCKD-UHFFFAOYSA-N 0 3 438.015 6.235 1 10 IKCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc3ccccc3cc21 ZINC000003798033 562938145 /nfs/dbraw/zinc/93/81/45/562938145.db2.gz IOPFSSSLCBMUNJ-UHFFFAOYSA-N 0 3 443.528 5.665 1 10 IKCFHN COc1cc2c(cc1Cl)CCN(C/C=C/c1ccc(N(C)C)cc1)C[C@@H]2c1ccccc1 ZINC000003810261 562938406 /nfs/dbraw/zinc/93/84/06/562938406.db2.gz UIOPJHSPYPVYDX-DIJOXEGBSA-N 0 3 447.022 6.118 1 10 IKCFHN COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC5CCCC5)cc34)CC2)cc1 ZINC000013582418 562994804 /nfs/dbraw/zinc/99/48/04/562994804.db2.gz GOHAIWYNEPLTLZ-UHFFFAOYSA-N 0 3 447.623 5.643 1 10 IKCFHN CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2cc(Cl)ccc2S[C@@H]1c1ccccc1 ZINC000013757075 563004519 /nfs/dbraw/zinc/00/45/19/563004519.db2.gz HDBOSQCFXIVZDI-DHIUTWEWSA-N 0 3 426.969 5.644 1 10 IKCFHN CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2cccc(Cl)c2S[C@@H]1c1ccccc1 ZINC000013757079 563004537 /nfs/dbraw/zinc/00/45/37/563004537.db2.gz JGXAGHYDVHPDLO-FGZHOGPDSA-N 0 3 426.969 5.644 1 10 IKCFHN CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2cc(Cl)ccc2S[C@H]1c1ccccc1 ZINC000013760866 563005061 /nfs/dbraw/zinc/00/50/61/563005061.db2.gz HDBOSQCFXIVZDI-GOTSBHOMSA-N 0 3 426.969 5.644 1 10 IKCFHN CC(C)C(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc32)cc1)S(C)(=O)=O ZINC000026839530 563037468 /nfs/dbraw/zinc/03/74/68/563037468.db2.gz ANVILPUCTSJNHG-UHFFFAOYSA-N 0 3 433.533 5.080 1 10 IKCFHN CCCC(=O)Nc1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026841946 563037551 /nfs/dbraw/zinc/03/75/51/563037551.db2.gz QFIQARFGVKQNAF-UHFFFAOYSA-N 0 3 448.548 5.242 1 10 IKCFHN [O-]c1c(O)cc2c(c1Cl)CC[N@H+](Cc1ccc(C(F)(F)F)cc1)C[C@@H]2c1ccccc1 ZINC000027107015 563039894 /nfs/dbraw/zinc/03/98/94/563039894.db2.gz YITDINSHMOIMHM-HXUWFJFHSA-N 0 3 447.884 5.960 1 10 IKCFHN [O-]c1c(O)cc2c(c1Cl)CC[N@@H+](Cc1ccc(C(F)(F)F)cc1)C[C@@H]2c1ccccc1 ZINC000027107015 563039895 /nfs/dbraw/zinc/03/98/95/563039895.db2.gz YITDINSHMOIMHM-HXUWFJFHSA-N 0 3 447.884 5.960 1 10 IKCFHN CCCC(=O)N(c1ccc(Nc2c3ccccc3nc3c(C)cccc32)cc1)S(C)(=O)=O ZINC000028005295 563049392 /nfs/dbraw/zinc/04/93/92/563049392.db2.gz YBDDMECKBVNDDO-UHFFFAOYSA-N 0 3 447.560 5.533 1 10 IKCFHN CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2)c1[O-] ZINC000028018590 563049964 /nfs/dbraw/zinc/04/99/64/563049964.db2.gz SPXOACNJYBCXEX-UHFFFAOYSA-N 0 3 431.967 6.893 1 10 IKCFHN COP(=O)(Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(N(C)C)c1)OC ZINC000029331815 563078175 /nfs/dbraw/zinc/07/81/75/563078175.db2.gz TUSNOHJYYFJAMU-UHFFFAOYSA-N 0 3 436.452 6.010 1 10 IKCFHN C[N+](C)(C)Cc1cc2ccccc2c(-c2c([O-])c(C[N+](C)(C)C)cc3ccccc32)c1[O-] ZINC000040602209 563105537 /nfs/dbraw/zinc/10/55/37/563105537.db2.gz LZNXUEWROYCPCX-UHFFFAOYSA-P 0 3 430.592 5.484 1 10 IKCFHN Cc1c(CN2CCSCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(Cl)cc1 ZINC000042919875 563116114 /nfs/dbraw/zinc/11/61/14/563116114.db2.gz MIBCMARMFXVNJY-UHFFFAOYSA-N 0 3 425.041 6.778 1 10 IKCFHN COc1cccc(CN2CCC[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045211297 563125384 /nfs/dbraw/zinc/12/53/84/563125384.db2.gz XXXMKWLMRIPOOM-QHCPKHFHSA-N 0 3 439.502 5.450 1 10 IKCFHN [O-]c1ccccc1C[NH+]1CCC(CCO[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045227336 563125554 /nfs/dbraw/zinc/12/55/54/563125554.db2.gz ZBJVGPZLFRJZAC-HHHXNRCGSA-N 0 3 435.995 6.454 1 10 IKCFHN CSc1ccc(-n2c(C)c(CN3CCSCC3)cc2-c2ccc(C(C)C)cc2)cc1 ZINC000064437205 563153050 /nfs/dbraw/zinc/15/30/50/563153050.db2.gz JVFIKVCNFPSQPM-UHFFFAOYSA-N 0 3 436.690 6.847 1 10 IKCFHN CCCc1ccc(-n2c(C)c(CN3CCSCC3)cc2-c2ccc(SC)cc2)cc1 ZINC000064448459 563153417 /nfs/dbraw/zinc/15/34/17/563153417.db2.gz DCQXESIGHUJMLH-UHFFFAOYSA-N 0 3 436.690 6.676 1 10 IKCFHN CN(C)c1ccc(CN(C)Cc2ccc(CNc3ccnc4cc(Cl)ccc43)cc2)cc1 ZINC000068201387 563161227 /nfs/dbraw/zinc/16/12/27/563161227.db2.gz YBRHLLPXLSFEMI-UHFFFAOYSA-N 0 3 445.010 6.198 1 10 IKCFHN CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000009542969 562973069 /nfs/dbraw/zinc/97/30/69/562973069.db2.gz AJKMRFMDBKNIBU-QHCPKHFHSA-N 0 3 442.003 5.169 1 10 IKCFHN COc1ccc(C[NH2+]Cc2cc(-c3ccnc4cc(Cl)ccc43)ccc2[O-])c(OC)c1 ZINC000012049483 562980552 /nfs/dbraw/zinc/98/05/52/562980552.db2.gz IXFQJARKOHOZGY-UHFFFAOYSA-N 0 3 434.923 5.568 1 10 IKCFHN CCN1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)C[C@@H]1C ZINC000013607715 562997449 /nfs/dbraw/zinc/99/74/49/562997449.db2.gz CQMHXNWJGFZDKE-KMRXNPHXSA-N 0 3 427.592 5.075 1 10 IKCFHN Cc1ccc2c(c1)nc1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027723748 563045852 /nfs/dbraw/zinc/04/58/52/563045852.db2.gz USJWWKMTTIHIMT-UHFFFAOYSA-N 0 3 434.565 5.186 1 10 IKCFHN Cc1cccc2c1nc1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027735848 563046315 /nfs/dbraw/zinc/04/63/15/563046315.db2.gz YGQLLSCWYRWRQF-UHFFFAOYSA-N 0 3 434.565 5.186 1 10 IKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2)c1[O-] ZINC000028008200 563049603 /nfs/dbraw/zinc/04/96/03/563049603.db2.gz KTIFALHZLPRHHG-UHFFFAOYSA-N 0 3 447.966 6.085 1 10 IKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(F)c2)c1[O-] ZINC000028017559 563049983 /nfs/dbraw/zinc/04/99/83/563049983.db2.gz CVMBIFWUFRKISX-UHFFFAOYSA-N 0 3 449.957 6.985 1 10 IKCFHN CCN(CC)C(=O)c1ccc2c(c1)nc1ccccc1c2NCCc1c[nH]c2ccccc12 ZINC000028571321 563059174 /nfs/dbraw/zinc/05/91/74/563059174.db2.gz AQOIQRMMKJHQDJ-UHFFFAOYSA-N 0 3 436.559 6.006 1 10 IKCFHN CC(C)N(CCOc1cc2oc3c(c2cc1Cl)C(=O)c1ccccc1C3=O)C(C)C ZINC000028713986 563063265 /nfs/dbraw/zinc/06/32/65/563063265.db2.gz JNORYMREWKZSLL-UHFFFAOYSA-N 0 3 425.912 5.359 1 10 IKCFHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 ZINC000045210099 563125219 /nfs/dbraw/zinc/12/52/19/563125219.db2.gz SZISNXWNKXTRNA-HXUWFJFHSA-N 0 3 437.530 5.997 1 10 IKCFHN Cc1ccc([O-])c(C[N@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 ZINC000045210099 563125220 /nfs/dbraw/zinc/12/52/20/563125220.db2.gz SZISNXWNKXTRNA-HXUWFJFHSA-N 0 3 437.530 5.997 1 10 IKCFHN COc1cccc(C[NH+]2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1[O-] ZINC000045334433 563131113 /nfs/dbraw/zinc/13/11/13/563131113.db2.gz GFUIAZBDFWPOBU-UHFFFAOYSA-N 0 3 431.576 5.809 1 10 IKCFHN CCN1CCN(c2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc43)cc2)CC1 ZINC000095572944 563184953 /nfs/dbraw/zinc/18/49/53/563184953.db2.gz MNYIOGRNTCTHGP-UHFFFAOYSA-N 0 3 446.982 5.936 1 10 IKCFHN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(CN4CCN(C)CC4)cc3)c2c1 ZINC000095577268 563186275 /nfs/dbraw/zinc/18/62/75/563186275.db2.gz LMHFMSSXSUQOKY-UHFFFAOYSA-N 0 3 446.982 5.541 1 10 IKCFHN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000020997381 563025218 /nfs/dbraw/zinc/02/52/18/563025218.db2.gz SWVVBFNORMPBJE-QHCPKHFHSA-N 0 3 436.559 5.599 1 10 IKCFHN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000020997381 563025220 /nfs/dbraw/zinc/02/52/20/563025220.db2.gz SWVVBFNORMPBJE-QHCPKHFHSA-N 0 3 436.559 5.599 1 10 IKCFHN CCCCCN(CCCCC)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026578833 563034016 /nfs/dbraw/zinc/03/40/16/563034016.db2.gz VEPNNBWWMXMNJH-UHFFFAOYSA-N 0 3 425.620 8.318 1 10 IKCFHN COc1ccc2nc3cc(Cl)ccc3c(NCCCNC(=O)NCc3ccccc3)c2c1 ZINC000026579183 563034120 /nfs/dbraw/zinc/03/41/20/563034120.db2.gz JNLQWYSCOZUAEC-UHFFFAOYSA-N 0 3 448.954 5.351 1 10 IKCFHN CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1 ZINC000026842875 563037521 /nfs/dbraw/zinc/03/75/21/563037521.db2.gz VQDSQPDTXHBDCG-UHFFFAOYSA-N 0 3 448.548 5.242 1 10 IKCFHN CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(OC)c1 ZINC000026849115 563037743 /nfs/dbraw/zinc/03/77/43/563037743.db2.gz KQJAQQAWRNUSOU-UHFFFAOYSA-N 0 3 449.576 6.072 1 10 IKCFHN O=C(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc32)c1)OCc1ccccc1 ZINC000027524907 563043219 /nfs/dbraw/zinc/04/32/19/563043219.db2.gz HCVKDCBPKQREJL-UHFFFAOYSA-N 0 3 449.510 6.373 1 10 IKCFHN O=C(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc32)c1)Oc1ccccc1 ZINC000027525712 563043262 /nfs/dbraw/zinc/04/32/62/563043262.db2.gz KRYBQMYILOMTOA-UHFFFAOYSA-N 0 3 435.483 6.235 1 10 IKCFHN Cc1ccc2c(nc3ccccc3c2Nc2ccc(NS(C)(=O)=O)cc2N(C)C)c1C ZINC000027728269 563046050 /nfs/dbraw/zinc/04/60/50/563046050.db2.gz SYJDGAPDOGHJCN-UHFFFAOYSA-N 0 3 434.565 5.186 1 10 IKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccncc2)c1[O-] ZINC000028014448 563049896 /nfs/dbraw/zinc/04/98/96/563049896.db2.gz XHDPMXQCUROVIG-UHFFFAOYSA-N 0 3 432.955 6.241 1 10 IKCFHN CN1CCN(Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc43)ccc2O)CC1 ZINC000028246430 563052138 /nfs/dbraw/zinc/05/21/38/563052138.db2.gz DLNAFUCSQOMWRU-UHFFFAOYSA-N 0 3 442.538 5.238 1 10 IKCFHN COc1cccc2c(-c3cc(CCCO)c4c(c3[O-])[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12 ZINC000028862007 563066760 /nfs/dbraw/zinc/06/67/60/563066760.db2.gz MEFPVSJHRDGCGF-IAGOWNOFSA-N 0 3 435.564 5.058 1 10 IKCFHN CC(=O)Nc1ccc([O-])c(C[N@@H+](CCCNc2ccnc3cc(Cl)ccc32)C(C)C)c1 ZINC000029135560 563076198 /nfs/dbraw/zinc/07/61/98/563076198.db2.gz CWZXIVXPDZXTIT-UHFFFAOYSA-N 0 3 440.975 5.265 1 10 IKCFHN CC(=O)Nc1ccc([O-])c(C[N@H+](CCCNc2ccnc3cc(Cl)ccc32)C(C)C)c1 ZINC000029135560 563076200 /nfs/dbraw/zinc/07/62/00/563076200.db2.gz CWZXIVXPDZXTIT-UHFFFAOYSA-N 0 3 440.975 5.265 1 10 IKCFHN CCC[N@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC)ccc1[O-] ZINC000036474059 563095473 /nfs/dbraw/zinc/09/54/73/563095473.db2.gz LMPPYFMKMWPFIG-UHFFFAOYSA-N 0 3 427.976 5.707 1 10 IKCFHN CCC[N@@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC)ccc1[O-] ZINC000036474059 563095474 /nfs/dbraw/zinc/09/54/74/563095474.db2.gz LMPPYFMKMWPFIG-UHFFFAOYSA-N 0 3 427.976 5.707 1 10 IKCFHN Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(C(F)(F)F)cc1 ZINC000064447514 563153204 /nfs/dbraw/zinc/15/32/04/563153204.db2.gz PDZVOKKMRJMLIN-UHFFFAOYSA-N 0 3 434.502 6.159 1 10 IKCFHN O[C@H]1CN(Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559500 563156101 /nfs/dbraw/zinc/15/61/01/563156101.db2.gz UQNIKTWWOSENPX-LJAQVGFWSA-N 0 3 442.603 5.348 1 10 IKCFHN N[C@H]1N=C(c2ccccc2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc43)cc2)O1 ZINC000084730583 563178534 /nfs/dbraw/zinc/17/85/34/563178534.db2.gz RJUHNRMDMGCSAN-LJAQVGFWSA-N 0 3 442.522 6.234 1 10 IKCFHN Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccc(N2CCN3CCCC[C@@H]3C2)cc1 ZINC000011688978 132338617 /nfs/dbraw/zinc/33/86/17/132338617.db2.gz ZGHFWBDHZZKWSI-UHSQPCAPSA-N 0 3 439.603 5.219 1 10 IKCFHN NC(=O)CCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000005422244 562943923 /nfs/dbraw/zinc/94/39/23/562943923.db2.gz WUPAEDWFWINJNP-UHFFFAOYSA-N 0 3 425.576 6.890 1 10 IKCFHN CN(C)Cc1ccc2n1-c1cccc(Cl)c1SC2(c1ccccc1)c1ccccc1 ZINC000013651995 562999270 /nfs/dbraw/zinc/99/92/70/562999270.db2.gz ZRZIPMSKFWIYPD-UHFFFAOYSA-N 0 3 431.004 6.590 1 10 IKCFHN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000020997379 563025251 /nfs/dbraw/zinc/02/52/51/563025251.db2.gz SWVVBFNORMPBJE-HSZRJFAPSA-N 0 3 436.559 5.599 1 10 IKCFHN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000020997379 563025252 /nfs/dbraw/zinc/02/52/52/563025252.db2.gz SWVVBFNORMPBJE-HSZRJFAPSA-N 0 3 436.559 5.599 1 10 IKCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C)c(C)ccc21 ZINC000026847645 563037699 /nfs/dbraw/zinc/03/76/99/563037699.db2.gz XJQWVFALGRAHPK-UHFFFAOYSA-N 0 3 435.549 5.437 1 10 IKCFHN CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(NC)c1 ZINC000027202920 563040731 /nfs/dbraw/zinc/04/07/31/563040731.db2.gz ICCYVIYOSYFYME-UHFFFAOYSA-N 0 3 434.565 5.715 1 10 IKCFHN C[N+](C)(C)CCCCCCCCOc1c(=O)c2ccccc2oc1-c1ccc([O-])c(O)c1 ZINC000027209512 563040961 /nfs/dbraw/zinc/04/09/61/563040961.db2.gz OMOSUTPWJFAGHL-UHFFFAOYSA-O 0 3 440.560 5.297 1 10 IKCFHN CN(C)c1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000028007402 563049493 /nfs/dbraw/zinc/04/94/93/563049493.db2.gz JVTWOCNYNMTDPS-UHFFFAOYSA-N 0 3 447.542 6.842 1 10 IKCFHN CC(C)(C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2)c1[O-] ZINC000028012851 563049777 /nfs/dbraw/zinc/04/97/77/563049777.db2.gz JMBBNIZDYPGJGU-UHFFFAOYSA-N 0 3 447.966 6.131 1 10 IKCFHN Cc1c(CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl ZINC000036472084 563095314 /nfs/dbraw/zinc/09/53/14/563095314.db2.gz ZBQNJUMHVSSJLK-UHFFFAOYSA-N 0 3 432.370 5.646 1 10 IKCFHN CCCc1ccc(-n2c(C)c(CN3CCSCC3)cc2-c2ccc(Cl)cc2)cc1 ZINC000040421220 563102266 /nfs/dbraw/zinc/10/22/66/563102266.db2.gz NENMWZCPQRCKPZ-UHFFFAOYSA-N 0 3 425.041 6.607 1 10 IKCFHN COc1ccc2nc3cc(Cl)ccc3c(Nc3cccc(N4CCN(C)CC4)c3)c2c1 ZINC000040895562 563110361 /nfs/dbraw/zinc/11/03/61/563110361.db2.gz ZONHGCWWESPZLG-UHFFFAOYSA-N 0 3 432.955 5.545 1 10 IKCFHN COc1ccc(C[N@@H+]2CCC[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c([O-])c1 ZINC000045187599 563122874 /nfs/dbraw/zinc/12/28/74/563122874.db2.gz GZVODVRGEGKWRE-XMMPIXPASA-N 0 3 439.502 5.450 1 10 IKCFHN COc1ccc(C[N@H+]2CCC[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c([O-])c1 ZINC000045187599 563122875 /nfs/dbraw/zinc/12/28/75/563122875.db2.gz GZVODVRGEGKWRE-XMMPIXPASA-N 0 3 439.502 5.450 1 10 IKCFHN CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4ccccc4F)s3)CC2)cc1 ZINC000045190548 563123454 /nfs/dbraw/zinc/12/34/54/563123454.db2.gz KXJCQRIMKFLPLZ-UHFFFAOYSA-N 0 3 437.584 5.015 1 10 IKCFHN CCCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000053174614 563141111 /nfs/dbraw/zinc/14/11/11/563141111.db2.gz XHDDPFNYSDIIMI-UHFFFAOYSA-N 0 3 448.592 6.105 1 10 IKCFHN CN(C)c1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc43)c2)cc1 ZINC000072121438 563163897 /nfs/dbraw/zinc/16/38/97/563163897.db2.gz YONNUBSFTARJBA-UHFFFAOYSA-N 0 3 445.010 6.198 1 10 IKCFHN CC(=O)OC1CC[NH+]([C@H](c2ccc(Cl)c(Cl)c2)c2c([O-])ccc3ccccc32)CC1 ZINC000072142789 563164853 /nfs/dbraw/zinc/16/48/53/563164853.db2.gz FTSGUKNYQIHBPQ-XMMPIXPASA-N 0 3 444.358 5.969 1 10 IKCFHN CN(C)c1ccc(/C=C/C[N@@H+]2CCc3cc(Cl)c([O-])cc3[C@@H](c3ccccc3)C2)cc1 ZINC000003810259 562938360 /nfs/dbraw/zinc/93/83/60/562938360.db2.gz WNLBCBQNLPTEAJ-ZHBSTKLQSA-N 0 3 432.995 5.815 1 10 IKCFHN CN(C)c1ccc(/C=C/C[N@H+]2CCc3cc(Cl)c([O-])cc3[C@@H](c3ccccc3)C2)cc1 ZINC000003810259 562938362 /nfs/dbraw/zinc/93/83/62/562938362.db2.gz WNLBCBQNLPTEAJ-ZHBSTKLQSA-N 0 3 432.995 5.815 1 10 IKCFHN COc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1[O-] ZINC000012507535 562982602 /nfs/dbraw/zinc/98/26/02/562982602.db2.gz NCSALBXIHCSMMC-UHFFFAOYSA-N 0 3 430.548 5.227 3 10 IKCFHN COc1cccc([O-])c1C[NH+]1CCC(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC1 ZINC000012591568 562982829 /nfs/dbraw/zinc/98/28/29/562982829.db2.gz HGNOQQFCBMFMNQ-UHFFFAOYSA-N 0 3 430.548 5.227 3 10 IKCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C(C)C)cc21 ZINC000027563312 563044286 /nfs/dbraw/zinc/04/42/86/563044286.db2.gz UBTXMGWRYKDCSA-UHFFFAOYSA-N 0 3 435.549 5.635 1 10 IKCFHN CCN(CC)C(=O)c1ccc2nc3ccccc3c(NCCc3c[nH]c4ccccc34)c2c1 ZINC000028571750 563059367 /nfs/dbraw/zinc/05/93/67/563059367.db2.gz NBPYMGJNNOAJCR-UHFFFAOYSA-N 0 3 436.559 6.006 1 10 IKCFHN CC[C@H]1CN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C ZINC000034633738 563086673 /nfs/dbraw/zinc/08/66/73/563086673.db2.gz VPWBEIUMAJCDIT-NEKDWFFYSA-N 0 3 427.592 5.075 1 10 IKCFHN COc1ccc(C[N@@H+]2CCC[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c([O-])c1 ZINC000045187596 563122897 /nfs/dbraw/zinc/12/28/97/563122897.db2.gz GZVODVRGEGKWRE-DEOSSOPVSA-N 0 3 439.502 5.450 1 10 IKCFHN COc1ccc(C[N@H+]2CCC[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c([O-])c1 ZINC000045187596 563122898 /nfs/dbraw/zinc/12/28/98/563122898.db2.gz GZVODVRGEGKWRE-DEOSSOPVSA-N 0 3 439.502 5.450 1 10 IKCFHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 ZINC000045210094 563125165 /nfs/dbraw/zinc/12/51/65/563125165.db2.gz SZISNXWNKXTRNA-FQEVSTJZSA-N 0 3 437.530 5.997 1 10 IKCFHN Cc1ccc([O-])c(C[N@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 ZINC000045210094 563125167 /nfs/dbraw/zinc/12/51/67/563125167.db2.gz SZISNXWNKXTRNA-FQEVSTJZSA-N 0 3 437.530 5.997 1 10 IKCFHN CCc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000045255691 563127319 /nfs/dbraw/zinc/12/73/19/563127319.db2.gz MUBGVUXFJWJFGJ-UHFFFAOYSA-N 0 3 428.407 5.761 1 10 IKCFHN Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CN1CCN(c2ccccc2)CC1 ZINC000045300105 563129035 /nfs/dbraw/zinc/12/90/35/563129035.db2.gz LHHZVWQBZDCQSP-UHFFFAOYSA-N 0 3 444.966 5.660 1 10 IKCFHN Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CN1CCN(c2ccccn2)CC1 ZINC000045300899 563129211 /nfs/dbraw/zinc/12/92/11/563129211.db2.gz OJNJFVOXUIQDPE-UHFFFAOYSA-N 0 3 445.954 5.055 1 10 IKCFHN COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1 ZINC000053190760 563141170 /nfs/dbraw/zinc/14/11/70/563141170.db2.gz NMDDEXFRYBASBH-UHFFFAOYSA-N 0 3 432.955 5.545 1 10 IKCFHN CCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000053186498 563141210 /nfs/dbraw/zinc/14/12/10/563141210.db2.gz YCBYQCRJMMEVLC-UHFFFAOYSA-N 0 3 434.565 5.715 1 10 IKCFHN Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1C(F)(F)F ZINC000064447295 563153239 /nfs/dbraw/zinc/15/32/39/563153239.db2.gz IHRXFQPZBJSKHM-UHFFFAOYSA-N 0 3 434.502 6.159 1 10 IKCFHN CSc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(C(C)C)cc2)cc1 ZINC000064454234 563153587 /nfs/dbraw/zinc/15/35/87/563153587.db2.gz QEQFEGYBYJPTTK-UHFFFAOYSA-N 0 3 436.690 6.847 1 10 IKCFHN O[C@@H]1CN(Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559501 563156052 /nfs/dbraw/zinc/15/60/52/563156052.db2.gz UQNIKTWWOSENPX-GDLZYMKVSA-N 0 3 442.603 5.348 1 10 IKCFHN CN(C)c1ccc(CN(C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc32)cc1 ZINC000072121466 563163883 /nfs/dbraw/zinc/16/38/83/563163883.db2.gz WTIFQAKTZKFXFJ-UHFFFAOYSA-N 0 3 445.010 6.198 1 10 IKCFHN Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CCN3CCCC[C@@H]3C2)cc1 ZINC000006716968 132278403 /nfs/dbraw/zinc/27/84/03/132278403.db2.gz ZGHFWBDHZZKWSI-GGXMVOPNSA-N 0 3 439.603 5.219 1 10 in-vivo IKCFHN CN(C)c1ccc(/C=C/C[N@@H+]2CCc3cc(Cl)c([O-])cc3[C@H](c3ccccc3)C2)cc1 ZINC000001541363 562922669 /nfs/dbraw/zinc/92/26/69/562922669.db2.gz WNLBCBQNLPTEAJ-NPJCXYKHSA-N 0 3 432.995 5.815 1 10 IKCFHN CN(C)c1ccc(/C=C/C[N@H+]2CCc3cc(Cl)c([O-])cc3[C@H](c3ccccc3)C2)cc1 ZINC000001541363 562922670 /nfs/dbraw/zinc/92/26/70/562922670.db2.gz WNLBCBQNLPTEAJ-NPJCXYKHSA-N 0 3 432.995 5.815 1 10 IKCFHN COc1cc2c(cc1Cl)CCN(C/C=C/c1ccc(N(C)C)cc1)C[C@H]2c1ccccc1 ZINC000001541365 562922680 /nfs/dbraw/zinc/92/26/80/562922680.db2.gz UIOPJHSPYPVYDX-GJTXFRBNSA-N 0 3 447.022 6.118 1 10 IKCFHN CCCCCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1 ZINC000013582416 562994801 /nfs/dbraw/zinc/99/48/01/562994801.db2.gz WQLVHDHVUFPOBT-UHFFFAOYSA-N 0 3 449.639 5.890 1 10 IKCFHN CC[C@@H]1CN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C ZINC000013607717 562997592 /nfs/dbraw/zinc/99/75/92/562997592.db2.gz VPWBEIUMAJCDIT-LXFBAYGMSA-N 0 3 427.592 5.075 1 10 IKCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C(C)(C)C)cc21 ZINC000026840182 563037511 /nfs/dbraw/zinc/03/75/11/563037511.db2.gz LPWNPFYGOMZSAQ-UHFFFAOYSA-N 0 3 449.576 5.809 1 10 IKCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(C)C)ccc21 ZINC000026842163 563037515 /nfs/dbraw/zinc/03/75/15/563037515.db2.gz XJEOXUXDETYOBA-UHFFFAOYSA-N 0 3 435.549 5.635 1 10 IKCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)c(C)ccc21 ZINC000026844444 563037632 /nfs/dbraw/zinc/03/76/32/563037632.db2.gz RZFRLBWWQGCKPS-UHFFFAOYSA-N 0 3 435.549 5.437 1 10 IKCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(C)(C)C)ccc21 ZINC000026937949 563037926 /nfs/dbraw/zinc/03/79/26/563037926.db2.gz JMGYHBPKVYWENV-UHFFFAOYSA-N 0 3 449.576 5.809 1 10 IKCFHN CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(NC)c1 ZINC000027198800 563040531 /nfs/dbraw/zinc/04/05/31/563040531.db2.gz LEXFOKPQTAXAPC-UHFFFAOYSA-N 0 3 448.592 6.105 1 10 IKCFHN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(N2CCCC2)c1 ZINC000027203193 563040725 /nfs/dbraw/zinc/04/07/25/563040725.db2.gz ZETUYWPIYXALNH-UHFFFAOYSA-N 0 3 432.549 5.103 1 10 IKCFHN CCN(CC)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000027206355 563040823 /nfs/dbraw/zinc/04/08/23/563040823.db2.gz DFYFPLVITFARID-UHFFFAOYSA-N 0 3 434.565 5.349 1 10 IKCFHN CN1C[C@H](C(=O)NC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@H]21 ZINC000027729901 563046125 /nfs/dbraw/zinc/04/61/25/563046125.db2.gz OHHXFCFYUCVKBC-AVPJRLCVSA-N 0 3 441.619 5.099 1 10 IKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2)c1[O-] ZINC000028007695 563049567 /nfs/dbraw/zinc/04/95/67/563049567.db2.gz RPPQWHAYNOGHIT-UHFFFAOYSA-N 0 3 431.967 6.846 1 10 IKCFHN CCN(CC)C(=O)c1cccc2c1nc1ccccc1c2NCCc1c[nH]c2ccccc12 ZINC000028569991 563058997 /nfs/dbraw/zinc/05/89/97/563058997.db2.gz CKXQODKLUHWLGG-UHFFFAOYSA-N 0 3 436.559 6.006 1 10 IKCFHN Cc1cc(C)c(O)c(N=Nc2cccc3c2C(c2ccccc2Cl)=N[C@H](C)C(=O)N3)c1 ZINC000029125521 563074389 /nfs/dbraw/zinc/07/43/89/563074389.db2.gz FMYCXRAOVUODSZ-FSGUPOOJSA-N 0 3 432.911 6.256 1 10 IKCFHN CCN1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)C[C@@H]1C ZINC000034633739 563086725 /nfs/dbraw/zinc/08/67/25/563086725.db2.gz CQMHXNWJGFZDKE-RBTNQOKQSA-N 0 3 427.592 5.075 1 10 IKCFHN Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl ZINC000036472083 563095308 /nfs/dbraw/zinc/09/53/08/563095308.db2.gz HBHYJQVLDLPXLH-UHFFFAOYSA-N 0 3 435.395 6.447 1 10 IKCFHN CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(F)c4)s3)CC2)cc1 ZINC000045209881 563125212 /nfs/dbraw/zinc/12/52/12/563125212.db2.gz AXMPNXVEWUASBL-UHFFFAOYSA-N 0 3 437.584 5.015 1 10 IKCFHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH2+]CC3(N4CCCCC4)CCCCC3)c2)c1 ZINC000045367959 563133255 /nfs/dbraw/zinc/13/32/55/563133255.db2.gz MUNWGCZXFZPCDE-UHFFFAOYSA-N 0 3 438.612 5.355 1 10 IKCFHN Cc1c(CN2CCSCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(C(C)C)cc1 ZINC000045496827 563134539 /nfs/dbraw/zinc/13/45/39/563134539.db2.gz JUYSNAYXBVRCAX-UHFFFAOYSA-N 0 3 425.041 6.778 1 10 IKCFHN