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)ccc3O)C2)cc1 ZINC000002936534 562930801 /nfs/dbraw/zinc/93/08/01/562930801.db2.gz AJKMRFMDBKNIBU-HSZRJFAPSA-N 1 0 442.003 5.169 1 10 IKCFRO CCn1c2cc3ccccc3cc2[n+](CCO)c1/C=C/C=C1/N(C)c2ccccc2C1(C)C ZINC000013452972 562987536 /nfs/dbraw/zinc/98/75/36/562987536.db2.gz MMVCQYGFJNLHIB-UHFFFAOYSA-N 1 0 438.595 5.419 1 10 IKCFRO CC[C@H]1CN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC[N@@H+]1C ZINC000013607719 562997608 /nfs/dbraw/zinc/99/76/08/562997608.db2.gz VPWBEIUMAJCDIT-FIPFOOKPSA-N 1 0 427.592 5.075 1 10 IKCFRO CC(=O)O[C@H]1c2ccc(C[NH+](C)C)n2-c2cccc(Cl)c2S[C@H]1c1ccccc1 ZINC000013760867 563005062 /nfs/dbraw/zinc/00/50/62/563005062.db2.gz JGXAGHYDVHPDLO-VXKWHMMOSA-N 1 0 426.969 5.644 1 10 IKCFRO CCn1c(/C=C/C=C2/N(CC)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21 ZINC000013822035 563010115 /nfs/dbraw/zinc/01/01/15/563010115.db2.gz QBYCEIPTXZPIAA-UHFFFAOYSA-N 1 0 438.599 5.627 1 10 IKCFRO COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12 ZINC000025998771 563028142 /nfs/dbraw/zinc/02/81/42/563028142.db2.gz XGWFUMVIKUDPDW-UHFFFAOYSA-N 1 0 437.436 6.261 1 10 IKCFRO CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(C2CCCCC2)c1O ZINC000026654868 563034751 /nfs/dbraw/zinc/03/47/51/563034751.db2.gz ZRLZARKCRDMQSG-UHFFFAOYSA-N 1 0 438.015 7.273 1 10 IKCFRO CCS(=O)(=O)Nc1ccc(Nc2c3cccc(C)c3[nH+]c3c(C)cccc23)c(OC)c1 ZINC000026842169 563037541 /nfs/dbraw/zinc/03/75/41/563037541.db2.gz NNFOVQBNDZHEPE-UHFFFAOYSA-N 1 0 435.549 5.519 1 10 IKCFRO Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c3ccccc3[nH+]c12 ZINC000026847235 563037619 /nfs/dbraw/zinc/03/76/19/563037619.db2.gz IMQKKBDSJCFJBN-UHFFFAOYSA-N 1 0 439.540 6.241 1 10 IKCFRO Nc1ccc2[nH+]c3ccccc3c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2c1 ZINC000026843636 563037648 /nfs/dbraw/zinc/03/76/48/563037648.db2.gz DTEZDTFXHDJFPO-UHFFFAOYSA-N 1 0 440.528 5.515 1 10 IKCFRO COc1ccc2c(c1)[nH+]c1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026847625 563037703 /nfs/dbraw/zinc/03/77/03/563037703.db2.gz HNFQVCGTDFCEJQ-UHFFFAOYSA-N 1 0 427.913 5.165 1 10 IKCFRO CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cccc(C)c3[nH+]c2c1C ZINC000026848461 563037720 /nfs/dbraw/zinc/03/77/20/563037720.db2.gz DGXIPSXTLVFNKW-UHFFFAOYSA-N 1 0 448.548 5.078 1 10 IKCFRO CCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O ZINC000026935722 563037885 /nfs/dbraw/zinc/03/78/85/563037885.db2.gz ITAQBFHDXPBFEE-UHFFFAOYSA-N 1 0 447.560 5.614 1 10 IKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(N2CCCCC2)c1 ZINC000027203184 563040687 /nfs/dbraw/zinc/04/06/87/563040687.db2.gz JWIIDDFBTROGJR-UHFFFAOYSA-N 1 0 446.576 5.493 1 10 IKCFRO Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(F)cc3[nH+]c12 ZINC000027732427 563046239 /nfs/dbraw/zinc/04/62/39/563046239.db2.gz YKYBTUDHDNMDFI-UHFFFAOYSA-N 1 0 438.528 5.017 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2F)c1O ZINC000028006430 563049481 /nfs/dbraw/zinc/04/94/81/563049481.db2.gz MLJFPXIRHQYODJ-UHFFFAOYSA-N 1 0 449.957 6.985 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccnc2)c1O ZINC000028009499 563049584 /nfs/dbraw/zinc/04/95/84/563049584.db2.gz INVSNUIOOQTKRO-UHFFFAOYSA-N 1 0 432.955 6.241 1 10 IKCFRO CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(F)cc2)c1O ZINC000028017225 563049922 /nfs/dbraw/zinc/04/99/22/563049922.db2.gz RKSSFHZUOOKLRO-UHFFFAOYSA-N 1 0 449.957 7.032 1 10 IKCFRO CCn1c(/C=C/C=C2\[C@H]3C=CCc4cccc(c43)N2C)[n+](CC)c2nc3ccccc3nc21 ZINC000029471518 563080715 /nfs/dbraw/zinc/08/07/15/563080715.db2.gz GXPDPWYDMBKQED-HXUWFJFHSA-N 1 0 434.567 5.155 1 10 IKCFRO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H]([NH2+]Cc1ccccc1O)c1ccccc1 ZINC000029489221 563081506 /nfs/dbraw/zinc/08/15/06/563081506.db2.gz FDZRPLKYQYKXIG-RUZDIDTESA-N 1 0 445.607 6.292 1 10 IKCFRO Cc1c(C)c(NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)ccc1/N=N/c1cccc(C(F)(F)F)c1 ZINC000032011118 563083915 /nfs/dbraw/zinc/08/39/15/563083915.db2.gz KLBSYEXWWJCNMB-GNTNMLBSSA-N 1 0 444.545 7.414 1 10 IKCFRO CC[C@@H]1CN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC[N@@H+]1C ZINC000034633737 563086616 /nfs/dbraw/zinc/08/66/16/563086616.db2.gz VPWBEIUMAJCDIT-QDPGVEIFSA-N 1 0 427.592 5.075 1 10 IKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1 ZINC000036471846 563095335 /nfs/dbraw/zinc/09/53/35/563095335.db2.gz BGUIHAHVGCVANT-UHFFFAOYSA-N 1 0 435.395 6.447 1 10 IKCFRO CCC[N@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cccc(OC)c1O ZINC000036474194 563095405 /nfs/dbraw/zinc/09/54/05/563095405.db2.gz BSJPOHQJMGQRJX-UHFFFAOYSA-N 1 0 427.976 5.707 1 10 IKCFRO CCn1c(/C=C\C=C2\[C@@H]3C=CCc4cccc(c43)N2C)[n+](CC)c2nc3ccccc3nc21 ZINC000038156210 563096750 /nfs/dbraw/zinc/09/67/50/563096750.db2.gz GXPDPWYDMBKQED-FQEVSTJZSA-N 1 0 434.567 5.155 1 10 IKCFRO CCCc1ccc(-c2cc(C[NH+]3CCSCC3)c(C)n2-c2ccc(Cl)cc2)cc1 ZINC000042878849 563115931 /nfs/dbraw/zinc/11/59/31/563115931.db2.gz FANTXTJKGOMWAD-UHFFFAOYSA-N 1 0 425.041 6.607 1 10 IKCFRO COc1cccc(C[N@@H+]2CCC[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045211301 563125407 /nfs/dbraw/zinc/12/54/07/563125407.db2.gz XXXMKWLMRIPOOM-HSZRJFAPSA-N 1 0 439.502 5.450 1 10 IKCFRO Oc1ccccc1C[NH+]1CCC(CCO[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045227333 563125527 /nfs/dbraw/zinc/12/55/27/563125527.db2.gz ZBJVGPZLFRJZAC-MHZLTWQESA-N 1 0 435.995 6.454 1 10 IKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(F)cc1 ZINC000064447296 563153240 /nfs/dbraw/zinc/15/32/40/563153240.db2.gz PBNDVVYVJSUKMX-UHFFFAOYSA-N 1 0 434.502 6.159 1 10 IKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccccc2C(F)(F)F)n1-c1ccc(F)cc1 ZINC000064454227 563153573 /nfs/dbraw/zinc/15/35/73/563153573.db2.gz FWFRVEGEZMVUBN-UHFFFAOYSA-N 1 0 434.502 6.159 1 10 IKCFRO CC(=O)OC1CC[NH+]([C@@H](c2ccc(Cl)c(Cl)c2)c2c(O)ccc3ccccc32)CC1 ZINC000072142788 563164880 /nfs/dbraw/zinc/16/48/80/563164880.db2.gz FTSGUKNYQIHBPQ-DEOSSOPVSA-N 1 0 444.358 5.969 1 10 IKCFRO Cc1cnc2n1-c1ccc(N3CC[NH2+]CC3)cc1Cc1cc(-c3ccc(Cl)cc3)oc1-2 ZINC000073225055 563171187 /nfs/dbraw/zinc/17/11/87/563171187.db2.gz CDAOXEMWBDQTEE-UHFFFAOYSA-N 1 0 430.939 5.075 1 10 IKCFRO COc1ccc(-n2cnc3cc(NCc4ccc(C[NH+]5CCCCC5)cc4)ccc32)cc1 ZINC000095583558 563188344 /nfs/dbraw/zinc/18/83/44/563188344.db2.gz BEDAOIMFFKBIDJ-UHFFFAOYSA-N 1 0 426.564 5.632 1 10 IKCFRO Cc1sc(N)nc1-c1ccc(CC[NH+]2CCN(c3cccc4ccccc43)CC2)cc1 ZINC000000607479 562918790 /nfs/dbraw/zinc/91/87/90/562918790.db2.gz IBCPOBSZTPUMBP-UHFFFAOYSA-N 1 0 428.605 5.219 1 10 IKCFRO Oc1cc2c(cc1O)C[N@H+](CC[C@@H](Oc1ccccc1C(F)(F)F)c1ccccc1)CC2 ZINC000013530664 562992071 /nfs/dbraw/zinc/99/20/71/562992071.db2.gz KCMGKHORSUDFCC-HSZRJFAPSA-N 1 0 443.465 5.685 1 10 IKCFRO Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@@H+]3CCCC[C@H]3C2)cc1 ZINC000013607707 562997516 /nfs/dbraw/zinc/99/75/16/562997516.db2.gz ZGHFWBDHZZKWSI-LITSAYRRSA-N 1 0 439.603 5.219 1 10 in-vivo IKCFRO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H]([NH2+]Cc1ccccc1O)c1ccccc1 ZINC000013737279 563002488 /nfs/dbraw/zinc/00/24/88/563002488.db2.gz FDZRPLKYQYKXIG-VWLOTQADSA-N 1 0 445.607 6.292 1 10 IKCFRO Nc1ccc(OCCC[NH+]2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013824972 563010426 /nfs/dbraw/zinc/01/04/26/563010426.db2.gz LFEIQSMJVGSIIG-UHFFFAOYSA-N 1 0 436.546 5.860 1 10 IKCFRO COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2[nH+]c2ccc(C)cc21 ZINC000026001532 563028191 /nfs/dbraw/zinc/02/81/91/563028191.db2.gz VEVJTKFCMMVUMI-UHFFFAOYSA-N 1 0 437.436 6.261 1 10 IKCFRO O=S(=O)(Nc1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1)c1ccccc1 ZINC000026842246 563037536 /nfs/dbraw/zinc/03/75/36/563037536.db2.gz RIAUYKGERIOXAG-UHFFFAOYSA-N 1 0 425.513 5.932 1 10 IKCFRO CCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O ZINC000026937589 563037900 /nfs/dbraw/zinc/03/79/00/563037900.db2.gz VRIJJOXNYAGHNL-UHFFFAOYSA-N 1 0 433.533 5.224 1 10 IKCFRO Oc1cc2c(c(Cl)c1O)CC[N@H+](Cc1ccc(C(F)(F)F)cc1)C[C@H]2c1ccccc1 ZINC000027107018 563039906 /nfs/dbraw/zinc/03/99/06/563039906.db2.gz YITDINSHMOIMHM-FQEVSTJZSA-N 1 0 447.884 5.960 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(C2CCCCC2)c1O ZINC000028010266 563049693 /nfs/dbraw/zinc/04/96/93/563049693.db2.gz FYJNURZTCHFWIY-UHFFFAOYSA-N 1 0 438.015 7.227 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccncc2)c1O ZINC000028016678 563049842 /nfs/dbraw/zinc/04/98/42/563049842.db2.gz CJKXDGCPVANNQD-UHFFFAOYSA-N 1 0 448.954 5.480 1 10 IKCFRO Cc1ccc(-c2cc(Nc3ccc(O)c(C[NH+]4CCN(C)CC4)c3)c3ccccc3n2)cc1 ZINC000028244527 563052124 /nfs/dbraw/zinc/05/21/24/563052124.db2.gz PHZGTXBOMBLHIH-UHFFFAOYSA-N 1 0 438.575 5.407 1 10 IKCFRO O=S(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)c1ccccc1 ZINC000029466847 563080389 /nfs/dbraw/zinc/08/03/89/563080389.db2.gz NJONKTQXERJMCB-UHFFFAOYSA-N 1 0 425.513 5.932 1 10 IKCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(Cl)cc21 ZINC000029479419 563081049 /nfs/dbraw/zinc/08/10/49/563081049.db2.gz IHFIDMWUKAEXKF-UHFFFAOYSA-N 1 0 426.929 5.198 1 10 IKCFRO Nc1ccc(CCCN2CC[NH+](CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040431128 563103563 /nfs/dbraw/zinc/10/35/63/563103563.db2.gz JELNYWZNGODLTO-UHFFFAOYSA-N 1 0 440.635 5.407 1 10 IKCFRO c1ccc(CN2CCCc3cc(OCCC[NH+]4CCN(c5ccccc5)CC4)ccc32)cc1 ZINC000045494991 563134305 /nfs/dbraw/zinc/13/43/05/563134305.db2.gz ITGZDJYRGNLFSG-UHFFFAOYSA-N 1 0 441.619 5.231 1 10 IKCFRO CCCc1ccc(-c2cc(C[NH+]3CCSCC3)c(C)n2-c2ccc(SC)cc2)cc1 ZINC000064448311 563153397 /nfs/dbraw/zinc/15/33/97/563153397.db2.gz JEZDTZCBQWRUPC-UHFFFAOYSA-N 1 0 436.690 6.676 1 10 IKCFRO N[C@@H]1N=C(c2ccccc2)C=C(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)O1 ZINC000084730586 563178544 /nfs/dbraw/zinc/17/85/44/563178544.db2.gz RJUHNRMDMGCSAN-GDLZYMKVSA-N 1 0 442.522 6.234 1 10 IKCFRO Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)C[NH2+]Cc3c(O)ccc4ccccc43)C[C@@H]1O2 ZINC000095555639 563181304 /nfs/dbraw/zinc/18/13/04/563181304.db2.gz PMIMUODJLVCWDZ-GSQWSPMESA-N 1 0 431.532 5.177 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc3ccccc3cc21 ZINC000003798033 562938144 /nfs/dbraw/zinc/93/81/44/562938144.db2.gz IOPFSSSLCBMUNJ-UHFFFAOYSA-N 1 0 443.528 5.665 1 10 IKCFRO COc1cc2c(cc1Cl)CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@@H]2c1ccccc1 ZINC000003810261 562938402 /nfs/dbraw/zinc/93/84/02/562938402.db2.gz UIOPJHSPYPVYDX-DIJOXEGBSA-N 1 0 447.022 6.118 1 10 IKCFRO CCn1c2cc3ccccc3cc2[n+]2c1/C(=C/C=C1\Sc3ccccc3N1CC)CCC2 ZINC000013452996 562987550 /nfs/dbraw/zinc/98/75/50/562987550.db2.gz WFOSPLUTJBJUCL-UHFFFAOYSA-N 1 0 438.620 6.753 1 10 IKCFRO COc1ccc(N2CC[NH+](CCCCc3c[nH]c4ccc(OC5CCCC5)cc34)CC2)cc1 ZINC000013582418 562994803 /nfs/dbraw/zinc/99/48/03/562994803.db2.gz GOHAIWYNEPLTLZ-UHFFFAOYSA-N 1 0 447.623 5.643 1 10 IKCFRO CC(=O)O[C@@H]1c2ccc(C[NH+](C)C)n2-c2cc(Cl)ccc2S[C@@H]1c1ccccc1 ZINC000013757075 563004517 /nfs/dbraw/zinc/00/45/17/563004517.db2.gz HDBOSQCFXIVZDI-DHIUTWEWSA-N 1 0 426.969 5.644 1 10 IKCFRO CC(=O)O[C@@H]1c2ccc(C[NH+](C)C)n2-c2cccc(Cl)c2S[C@@H]1c1ccccc1 ZINC000013757079 563004535 /nfs/dbraw/zinc/00/45/35/563004535.db2.gz JGXAGHYDVHPDLO-FGZHOGPDSA-N 1 0 426.969 5.644 1 10 IKCFRO CC(=O)O[C@H]1c2ccc(C[NH+](C)C)n2-c2cc(Cl)ccc2S[C@H]1c1ccccc1 ZINC000013760866 563005059 /nfs/dbraw/zinc/00/50/59/563005059.db2.gz HDBOSQCFXIVZDI-GOTSBHOMSA-N 1 0 426.969 5.644 1 10 IKCFRO [NH3+]CCc1c[nH]c2c1C(=O)c1c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c1C2=O ZINC000014977596 563017154 /nfs/dbraw/zinc/01/71/54/563017154.db2.gz LSIQYIDNNIOAGP-UHFFFAOYSA-N 1 0 442.518 5.779 1 10 IKCFRO COP(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(Cl)cc32)cc1)OC ZINC000026003777 563028314 /nfs/dbraw/zinc/02/83/14/563028314.db2.gz MNSFRJPKRZXQNR-UHFFFAOYSA-N 1 0 427.828 6.598 1 10 IKCFRO CC(C)C(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O ZINC000026839530 563037465 /nfs/dbraw/zinc/03/74/65/563037465.db2.gz ANVILPUCTSJNHG-UHFFFAOYSA-N 1 0 433.533 5.080 1 10 IKCFRO CCCCCCNS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1 ZINC000026841358 563037496 /nfs/dbraw/zinc/03/74/96/563037496.db2.gz PGWVSSCPPHFXMS-UHFFFAOYSA-N 1 0 448.592 5.572 1 10 IKCFRO CCCC(=O)Nc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026841946 563037549 /nfs/dbraw/zinc/03/75/49/563037549.db2.gz QFIQARFGVKQNAF-UHFFFAOYSA-N 1 0 448.548 5.242 1 10 IKCFRO Oc1cc2c(c(Cl)c1O)CC[N@H+](Cc1ccc(C(F)(F)F)cc1)C[C@@H]2c1ccccc1 ZINC000027107015 563039892 /nfs/dbraw/zinc/03/98/92/563039892.db2.gz YITDINSHMOIMHM-HXUWFJFHSA-N 1 0 447.884 5.960 1 10 IKCFRO CCc1cc(Cc2cc(Cc3cc(CC)c(O)c(CC)c3)c(N)[nH+]c2N)cc(CC)c1O ZINC000027300364 563041247 /nfs/dbraw/zinc/04/12/47/563041247.db2.gz UWBVCIQZFFWUEC-UHFFFAOYSA-N 1 0 433.596 5.088 1 10 IKCFRO COc1ccc(-c2[nH]c3ccccc3c2CC[NH2+]CCCCc2ccc(N)cc2)cc1OC ZINC000027556823 563043810 /nfs/dbraw/zinc/04/38/10/563043810.db2.gz SUKHEUFSNFPMHX-UHFFFAOYSA-N 1 0 443.591 5.589 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C(C)(C)C)c1O ZINC000028003409 563049387 /nfs/dbraw/zinc/04/93/87/563049387.db2.gz DEDONUCBHGBCRF-UHFFFAOYSA-N 1 0 427.976 5.715 1 10 IKCFRO CCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)cc1)S(C)(=O)=O ZINC000028005295 563049391 /nfs/dbraw/zinc/04/93/91/563049391.db2.gz YBDDMECKBVNDDO-UHFFFAOYSA-N 1 0 447.560 5.533 1 10 IKCFRO C[NH+](C)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O ZINC000028004016 563049401 /nfs/dbraw/zinc/04/94/01/563049401.db2.gz YUFCNMYEHQBUMA-UHFFFAOYSA-N 1 0 438.358 6.719 1 10 IKCFRO CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2)c1O ZINC000028018590 563049962 /nfs/dbraw/zinc/04/99/62/563049962.db2.gz SPXOACNJYBCXEX-UHFFFAOYSA-N 1 0 431.967 6.893 1 10 IKCFRO COP(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(N(C)C)c1)OC ZINC000029331815 563078174 /nfs/dbraw/zinc/07/81/74/563078174.db2.gz TUSNOHJYYFJAMU-UHFFFAOYSA-N 1 0 436.452 6.010 1 10 IKCFRO Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1 ZINC000036471946 563095299 /nfs/dbraw/zinc/09/52/99/563095299.db2.gz IJIBPPFCGDLFIP-UHFFFAOYSA-N 1 0 432.370 5.646 1 10 IKCFRO COc1ccc2c(c1)[C@@]1(CC=C(C)C)CC[N@@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040835641 563107274 /nfs/dbraw/zinc/10/72/74/563107274.db2.gz BOTUNKZALQDRDH-LOYHVIPDSA-N 1 0 438.615 6.542 1 10 IKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(Cl)cc1 ZINC000042919875 563116111 /nfs/dbraw/zinc/11/61/11/563116111.db2.gz MIBCMARMFXVNJY-UHFFFAOYSA-N 1 0 425.041 6.778 1 10 IKCFRO Cc1c(C[NH2+]C2CCCC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 ZINC000043079155 563118500 /nfs/dbraw/zinc/11/85/00/563118500.db2.gz OLISMADMBSPGGN-UHFFFAOYSA-N 1 0 433.810 7.445 1 10 IKCFRO COc1cccc(C[N@@H+]2CCC[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045211297 563125380 /nfs/dbraw/zinc/12/53/80/563125380.db2.gz XXXMKWLMRIPOOM-QHCPKHFHSA-N 1 0 439.502 5.450 1 10 IKCFRO Oc1ccccc1C[NH+]1CCC(CCO[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045227336 563125553 /nfs/dbraw/zinc/12/55/53/563125553.db2.gz ZBJVGPZLFRJZAC-HHHXNRCGSA-N 1 0 435.995 6.454 1 10 IKCFRO CSc1ccc(-n2c(C)c(C[NH+]3CCSCC3)cc2-c2ccc(C(C)C)cc2)cc1 ZINC000064437205 563153049 /nfs/dbraw/zinc/15/30/49/563153049.db2.gz JVFIKVCNFPSQPM-UHFFFAOYSA-N 1 0 436.690 6.847 1 10 IKCFRO CCCc1ccc(-n2c(C)c(C[NH+]3CCSCC3)cc2-c2ccc(SC)cc2)cc1 ZINC000064448459 563153416 /nfs/dbraw/zinc/15/34/16/563153416.db2.gz DCQXESIGHUJMLH-UHFFFAOYSA-N 1 0 436.690 6.676 1 10 IKCFRO Cc1ccc2c(cccc2C2CC[NH+](CCc3c(C)ccc4c3ccc(=O)n4C)CC2)n1 ZINC000064573487 563156377 /nfs/dbraw/zinc/15/63/77/563156377.db2.gz XXWZKIFEDVSRQM-UHFFFAOYSA-N 1 0 425.576 5.126 1 10 IKCFRO CN(C)c1ccc(C[N@H+](C)Cc2ccc(CNc3ccnc4cc(Cl)ccc43)cc2)cc1 ZINC000068201387 563161223 /nfs/dbraw/zinc/16/12/23/563161223.db2.gz YBRHLLPXLSFEMI-UHFFFAOYSA-N 1 0 445.010 6.198 1 10 IKCFRO CN(C)c1ccc(/C=C\c2sc3ccccc3[n+]2CCCCOc2ccccc2)cc1 ZINC000090161956 563180494 /nfs/dbraw/zinc/18/04/94/563180494.db2.gz GJOLHTXDSNPTMZ-UHFFFAOYSA-N 1 0 429.609 6.284 1 10 IKCFRO COc1ccc2c(c1)Cc1cc(N[N+](=O)c3ccc4c(c3)Cc3cc(OC)ccc3-4)ccc1-2 ZINC000003954391 560191812 /nfs/dbraw/zinc/19/18/12/560191812.db2.gz RRRRLIBKNAGCTJ-FLWNBWAVSA-N 1 0 434.495 6.772 1 10 in-vitro IKCFRO CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000009542969 562973066 /nfs/dbraw/zinc/97/30/66/562973066.db2.gz AJKMRFMDBKNIBU-QHCPKHFHSA-N 1 0 442.003 5.169 1 10 IKCFRO COc1ccc(C[NH2+]Cc2cc(-c3ccnc4cc(Cl)ccc43)ccc2O)c(OC)c1 ZINC000012049483 562980550 /nfs/dbraw/zinc/98/05/50/562980550.db2.gz IXFQJARKOHOZGY-UHFFFAOYSA-N 1 0 434.923 5.568 1 10 IKCFRO CCn1c(/C=C/C=C2\Sc3ccccc3N2CC)[n+](CC)c2cc3ccccc3cc21 ZINC000013452957 562987510 /nfs/dbraw/zinc/98/75/10/562987510.db2.gz WJEHQNGOTVJLSE-UHFFFAOYSA-N 1 0 426.609 6.609 1 10 IKCFRO CC[N@@H+]1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)C[C@@H]1C ZINC000013607715 562997446 /nfs/dbraw/zinc/99/74/46/562997446.db2.gz CQMHXNWJGFZDKE-KMRXNPHXSA-N 1 0 427.592 5.075 1 10 IKCFRO CN(C)/N=N/c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026850362 563037705 /nfs/dbraw/zinc/03/77/05/563037705.db2.gz QKVZLTHLJDEDFA-IMVLJIQESA-N 1 0 434.525 5.063 1 10 IKCFRO Cc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027723748 563045850 /nfs/dbraw/zinc/04/58/50/563045850.db2.gz USJWWKMTTIHIMT-UHFFFAOYSA-N 1 0 434.565 5.186 1 10 IKCFRO Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3cccc(C)c3[nH+]c12 ZINC000027735848 563046314 /nfs/dbraw/zinc/04/63/14/563046314.db2.gz YGQLLSCWYRWRQF-UHFFFAOYSA-N 1 0 434.565 5.186 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2)c1O ZINC000028008200 563049602 /nfs/dbraw/zinc/04/96/02/563049602.db2.gz KTIFALHZLPRHHG-UHFFFAOYSA-N 1 0 447.966 6.085 1 10 IKCFRO CC[C@@H](C)c1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C[NH+](CC)CC)c1O ZINC000028012679 563049768 /nfs/dbraw/zinc/04/97/68/563049768.db2.gz NWRUMFNWJSLJLP-MRXNPFEDSA-N 1 0 427.976 5.931 1 10 IKCFRO CC[C@H](C)c1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C[NH+](CC)CC)c1O ZINC000028012683 563049792 /nfs/dbraw/zinc/04/97/92/563049792.db2.gz NWRUMFNWJSLJLP-INIZCTEOSA-N 1 0 427.976 5.931 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(F)c2)c1O ZINC000028017559 563049981 /nfs/dbraw/zinc/04/99/81/563049981.db2.gz CVMBIFWUFRKISX-UHFFFAOYSA-N 1 0 449.957 6.985 1 10 IKCFRO CCN(CC)C(=O)c1ccc2c(c1)[nH+]c1ccccc1c2NCCc1c[nH]c2ccccc12 ZINC000028571321 563059171 /nfs/dbraw/zinc/05/91/71/563059171.db2.gz AQOIQRMMKJHQDJ-UHFFFAOYSA-N 1 0 436.559 6.006 1 10 IKCFRO CC(C)[NH+](CCOc1cc2oc3c(c2cc1Cl)C(=O)c1ccccc1C3=O)C(C)C ZINC000028713986 563063263 /nfs/dbraw/zinc/06/32/63/563063263.db2.gz JNORYMREWKZSLL-UHFFFAOYSA-N 1 0 425.912 5.359 1 10 IKCFRO O=C(Nc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1c(Cl)cccc1Cl ZINC000028766160 563064159 /nfs/dbraw/zinc/06/41/59/563064159.db2.gz QSSHVCQPNAVJDN-UHFFFAOYSA-N 1 0 448.394 5.143 1 10 IKCFRO C[N@@H+]1CCc2cc(-c3cccc4c5ccccc5oc43)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000040880686 563109827 /nfs/dbraw/zinc/10/98/27/563109827.db2.gz XIJMIVGGWJHATO-HSZRJFAPSA-N 1 0 433.507 6.416 1 10 IKCFRO Cc1ccc(O)c(C[N@@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 ZINC000045210099 563125217 /nfs/dbraw/zinc/12/52/17/563125217.db2.gz SZISNXWNKXTRNA-HXUWFJFHSA-N 1 0 437.530 5.997 1 10 IKCFRO COc1cccc(C[NH+]2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1O ZINC000045334433 563131112 /nfs/dbraw/zinc/13/11/12/563131112.db2.gz GFUIAZBDFWPOBU-UHFFFAOYSA-N 1 0 431.576 5.809 1 10 IKCFRO CCCCCCNc1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1 ZINC000053228126 563141305 /nfs/dbraw/zinc/14/13/05/563141305.db2.gz MWKSDFGLOSJJTG-UHFFFAOYSA-N 1 0 433.983 7.786 1 10 IKCFRO CC(C)c1ccc(/C=C/C(=O)NCCCCNc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000095583006 563188119 /nfs/dbraw/zinc/18/81/19/563188119.db2.gz JXRLOUZRBLLNSY-OBGWFSINSA-N 1 0 437.587 6.533 1 10 IKCFRO CCn1c2cc3ccccc3cc2[n+](CC)c1/C=C/C=C1/N(CC)c2ccccc2C1(C)C ZINC000013452965 562987515 /nfs/dbraw/zinc/98/75/15/562987515.db2.gz BVLCWFUNYHWYGG-UHFFFAOYSA-N 1 0 436.623 6.837 1 10 IKCFRO CCn1c2cc3ccccc3cc2[n+]2c1/C(=C/C=C1\Sc3ccccc3N1CC)C[C@H]2C ZINC000013452987 562987524 /nfs/dbraw/zinc/98/75/24/562987524.db2.gz VMQXKYBYXABWMH-LJQANCHMSA-N 1 0 438.620 6.924 1 10 IKCFRO CCn1c2cc3ccccc3cc2[n+]2c1/C(=C/C=C1\Sc3ccccc3N1CC)C[C@@H]2C ZINC000013452992 562987535 /nfs/dbraw/zinc/98/75/35/562987535.db2.gz VMQXKYBYXABWMH-IBGZPJMESA-N 1 0 438.620 6.924 1 10 IKCFRO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000020997381 563025212 /nfs/dbraw/zinc/02/52/12/563025212.db2.gz SWVVBFNORMPBJE-QHCPKHFHSA-N 1 0 436.559 5.599 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Cl)ccc21 ZINC000026005067 563028292 /nfs/dbraw/zinc/02/82/92/563028292.db2.gz SWQPHPDMZOWSQQ-UHFFFAOYSA-N 1 0 427.913 5.165 1 10 IKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Br)ccc32)cc1 ZINC000026003814 563028339 /nfs/dbraw/zinc/02/83/39/563028339.db2.gz UTJTTYAOWDXHNW-UHFFFAOYSA-N 1 0 442.338 5.266 1 10 IKCFRO CCCCCN(CCCCC)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026578833 563034014 /nfs/dbraw/zinc/03/40/14/563034014.db2.gz VEPNNBWWMXMNJH-UHFFFAOYSA-N 1 0 425.620 8.318 1 10 IKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCNC(=O)NCc3ccccc3)c2c1 ZINC000026579183 563034119 /nfs/dbraw/zinc/03/41/19/563034119.db2.gz JNLQWYSCOZUAEC-UHFFFAOYSA-N 1 0 448.954 5.351 1 10 IKCFRO CCCCCCN(C)c1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1 ZINC000026580044 563034190 /nfs/dbraw/zinc/03/41/90/563034190.db2.gz YSRCDJHAIFTVJC-UHFFFAOYSA-N 1 0 448.010 7.810 1 10 IKCFRO CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1 ZINC000026842875 563037520 /nfs/dbraw/zinc/03/75/20/563037520.db2.gz VQDSQPDTXHBDCG-UHFFFAOYSA-N 1 0 448.548 5.242 1 10 IKCFRO O=S(=O)(Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)Nc1ccccn1 ZINC000026841748 563037544 /nfs/dbraw/zinc/03/75/44/563037544.db2.gz XYADFDBJIZKXBS-UHFFFAOYSA-N 1 0 440.528 5.469 1 10 IKCFRO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(OC)c1 ZINC000026849115 563037742 /nfs/dbraw/zinc/03/77/42/563037742.db2.gz KQJAQQAWRNUSOU-UHFFFAOYSA-N 1 0 449.576 6.072 1 10 IKCFRO O=C(Nc1cc(CO)cc(Nc2c3ccccc3[nH+]c3ccccc32)c1)OCc1ccccc1 ZINC000027524907 563043217 /nfs/dbraw/zinc/04/32/17/563043217.db2.gz HCVKDCBPKQREJL-UHFFFAOYSA-N 1 0 449.510 6.373 1 10 IKCFRO O=C(Nc1cc(CO)cc(Nc2c3ccccc3[nH+]c3ccccc32)c1)Oc1ccccc1 ZINC000027525712 563043260 /nfs/dbraw/zinc/04/32/60/563043260.db2.gz KRYBQMYILOMTOA-UHFFFAOYSA-N 1 0 435.483 6.235 1 10 IKCFRO CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)C[N+]#N ZINC000027631489 563044794 /nfs/dbraw/zinc/04/47/94/563044794.db2.gz RIUKPDJEJWMRLW-ASVLODSOSA-N 1 0 449.661 5.902 1 10 IKCFRO Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccccc3[nH+]c2c1C ZINC000027728269 563046049 /nfs/dbraw/zinc/04/60/49/563046049.db2.gz SYJDGAPDOGHJCN-UHFFFAOYSA-N 1 0 434.565 5.186 1 10 IKCFRO CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Cl)ccc21 ZINC000027728621 563046095 /nfs/dbraw/zinc/04/60/95/563046095.db2.gz GPPJQBFHHZZIDR-UHFFFAOYSA-N 1 0 440.956 5.223 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(O)cc2)c1O ZINC000028014189 563049762 /nfs/dbraw/zinc/04/97/62/563049762.db2.gz NHUBEYBLLGHEFH-UHFFFAOYSA-N 1 0 447.966 6.552 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccncc2)c1O ZINC000028014448 563049894 /nfs/dbraw/zinc/04/98/94/563049894.db2.gz XHDPMXQCUROVIG-UHFFFAOYSA-N 1 0 432.955 6.241 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(C)cc2)c1O ZINC000028022304 563050139 /nfs/dbraw/zinc/05/01/39/563050139.db2.gz IYWJTTOYGJYIRZ-UHFFFAOYSA-N 1 0 445.994 7.155 1 10 IKCFRO CN1CC[NH+](Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc43)ccc2O)CC1 ZINC000028246430 563052134 /nfs/dbraw/zinc/05/21/34/563052134.db2.gz DLNAFUCSQOMWRU-UHFFFAOYSA-N 1 0 442.538 5.238 1 10 IKCFRO COc1cccc2c(-c3cc(CCCO)c4c(c3O)[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12 ZINC000028862007 563066759 /nfs/dbraw/zinc/06/67/59/563066759.db2.gz MEFPVSJHRDGCGF-IAGOWNOFSA-N 1 0 435.564 5.058 1 10 IKCFRO CC(=O)Nc1ccc(O)c(C[N@@H+](CCCNc2ccnc3cc(Cl)ccc32)C(C)C)c1 ZINC000029135560 563076190 /nfs/dbraw/zinc/07/61/90/563076190.db2.gz CWZXIVXPDZXTIT-UHFFFAOYSA-N 1 0 440.975 5.265 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(Cl)cc21 ZINC000029469285 563080560 /nfs/dbraw/zinc/08/05/60/563080560.db2.gz RVAGMRKFEDUGPE-UHFFFAOYSA-N 1 0 427.913 5.165 1 10 IKCFRO CCC[N@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC)ccc1O ZINC000036474059 563095467 /nfs/dbraw/zinc/09/54/67/563095467.db2.gz LMPPYFMKMWPFIG-UHFFFAOYSA-N 1 0 427.976 5.707 1 10 IKCFRO Clc1ccc(CC[NH2+]CCCOc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000045498044 563134605 /nfs/dbraw/zinc/13/46/05/563134605.db2.gz ZSQBHTFDFYQRTO-UHFFFAOYSA-N 1 0 435.011 5.894 1 10 IKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(C(F)(F)F)cc1 ZINC000064447514 563153203 /nfs/dbraw/zinc/15/32/03/563153203.db2.gz PDZVOKKMRJMLIN-UHFFFAOYSA-N 1 0 434.502 6.159 1 10 IKCFRO O[C@H]1C[N@H+](Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559500 563156097 /nfs/dbraw/zinc/15/60/97/563156097.db2.gz UQNIKTWWOSENPX-LJAQVGFWSA-N 1 0 442.603 5.348 1 10 IKCFRO N[C@H]1N=C(c2ccccc2)C=C(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)O1 ZINC000084730583 563178533 /nfs/dbraw/zinc/17/85/33/563178533.db2.gz RJUHNRMDMGCSAN-LJAQVGFWSA-N 1 0 442.522 6.234 1 10 IKCFRO Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccc(N2CC[N@@H+]3CCCC[C@@H]3C2)cc1 ZINC000011688978 132338612 /nfs/dbraw/zinc/33/86/12/132338612.db2.gz ZGHFWBDHZZKWSI-UHSQPCAPSA-N 1 0 439.603 5.219 1 10 IKCFRO CC[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2ccccc21 ZINC000020806133 521730962 /nfs/dbraw/zinc/73/09/62/521730962.db2.gz LNMINARXXMDMIZ-UHFFFAOYSA-N 1 0 425.577 5.742 1 10 IKCFRO NC(=O)CCCCCCCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000005422244 562943921 /nfs/dbraw/zinc/94/39/21/562943921.db2.gz WUPAEDWFWINJNP-UHFFFAOYSA-N 1 0 425.576 6.890 1 10 IKCFRO C[NH+](C)Cc1ccc2n1-c1cccc(Cl)c1SC2(c1ccccc1)c1ccccc1 ZINC000013651995 562999268 /nfs/dbraw/zinc/99/92/68/562999268.db2.gz ZRZIPMSKFWIYPD-UHFFFAOYSA-N 1 0 431.004 6.590 1 10 IKCFRO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000020997379 563025249 /nfs/dbraw/zinc/02/52/49/563025249.db2.gz SWVVBFNORMPBJE-HSZRJFAPSA-N 1 0 436.559 5.599 1 10 IKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(C(F)(F)F)ccc32)cc1 ZINC000026841861 563037528 /nfs/dbraw/zinc/03/75/28/563037528.db2.gz PTEUZIGZYOMOBV-UHFFFAOYSA-N 1 0 431.439 5.522 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2c(C)c(C)ccc12 ZINC000026847645 563037698 /nfs/dbraw/zinc/03/76/98/563037698.db2.gz XJQWVFALGRAHPK-UHFFFAOYSA-N 1 0 435.549 5.437 1 10 IKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1 ZINC000026934952 563037795 /nfs/dbraw/zinc/03/77/95/563037795.db2.gz OGFYTMQZCQHHBW-UHFFFAOYSA-N 1 0 427.913 5.165 1 10 IKCFRO CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc32)c(OC)c1 ZINC000026851780 563037844 /nfs/dbraw/zinc/03/78/44/563037844.db2.gz JWHLOWWRZABPRA-UHFFFAOYSA-N 1 0 441.940 5.555 1 10 IKCFRO CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC)c1 ZINC000027202920 563040729 /nfs/dbraw/zinc/04/07/29/563040729.db2.gz ICCYVIYOSYFYME-UHFFFAOYSA-N 1 0 434.565 5.715 1 10 IKCFRO C[N+](C)(C)CCCCCCCCOc1c(=O)c2ccccc2oc1-c1ccc(O)c(O)c1 ZINC000027209512 563040958 /nfs/dbraw/zinc/04/09/58/563040958.db2.gz OMOSUTPWJFAGHL-UHFFFAOYSA-O 1 0 440.560 5.297 1 10 IKCFRO C[N@@H+]1C[C@H](C(=O)OC2CCCCC2)C[C@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@@H]21 ZINC000027518857 563042580 /nfs/dbraw/zinc/04/25/80/563042580.db2.gz KCGKCOSXAOFVQE-PWMMPXSUSA-N 1 0 442.603 5.526 1 10 IKCFRO CN(C)c1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000028007402 563049492 /nfs/dbraw/zinc/04/94/92/563049492.db2.gz JVTWOCNYNMTDPS-UHFFFAOYSA-N 1 0 447.542 6.842 1 10 IKCFRO CC(C)(C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2)c1O ZINC000028012851 563049776 /nfs/dbraw/zinc/04/97/76/563049776.db2.gz JMBBNIZDYPGJGU-UHFFFAOYSA-N 1 0 447.966 6.131 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccn2)c1O ZINC000028013919 563049778 /nfs/dbraw/zinc/04/97/78/563049778.db2.gz CXUAGTCYLKJHOZ-UHFFFAOYSA-N 1 0 448.954 5.480 1 10 IKCFRO [NH3+]CCCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000028640848 563060154 /nfs/dbraw/zinc/06/01/54/563060154.db2.gz UGXOYJKBJSPWIN-UHFFFAOYSA-N 1 0 430.592 6.073 1 10 IKCFRO O=C(Nc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1ccc(Cl)cc1Cl ZINC000028765812 563064154 /nfs/dbraw/zinc/06/41/54/563064154.db2.gz NWEOANYJGNMIFS-UHFFFAOYSA-N 1 0 448.394 5.143 1 10 IKCFRO CCN(CC)c1ccc(CN(CCCCC[NH3+])C(=O)CCCc2c[nH]c3ccccc23)cc1 ZINC000028825926 563066336 /nfs/dbraw/zinc/06/63/36/563066336.db2.gz WYTGBBCSABEMGY-UHFFFAOYSA-N 1 0 448.655 5.495 1 10 IKCFRO Fc1ccc(/N=N/c2ccc(NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3c2CCCC3)c(F)c1 ZINC000032011119 563083920 /nfs/dbraw/zinc/08/39/20/563083920.db2.gz JKLNRWVAVBOHED-PJNPWKEYSA-N 1 0 438.566 6.935 1 10 IKCFRO Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl ZINC000036472084 563095310 /nfs/dbraw/zinc/09/53/10/563095310.db2.gz ZBQNJUMHVSSJLK-UHFFFAOYSA-N 1 0 432.370 5.646 1 10 IKCFRO CCCc1ccc(-n2c(C)c(C[NH+]3CCSCC3)cc2-c2ccc(Cl)cc2)cc1 ZINC000040421220 563102265 /nfs/dbraw/zinc/10/22/65/563102265.db2.gz NENMWZCPQRCKPZ-UHFFFAOYSA-N 1 0 425.041 6.607 1 10 IKCFRO COc1ccc2c(c1)[C@]1(CC=C(C)C)CC[N@@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040835639 563107229 /nfs/dbraw/zinc/10/72/29/563107229.db2.gz BOTUNKZALQDRDH-IHLOFXLRSA-N 1 0 438.615 6.542 1 10 IKCFRO COc1ccc(C[N@@H+]2CCC[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c(O)c1 ZINC000045187599 563122872 /nfs/dbraw/zinc/12/28/72/563122872.db2.gz GZVODVRGEGKWRE-XMMPIXPASA-N 1 0 439.502 5.450 1 10 IKCFRO CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4ccccc4F)s3)CC2)cc1 ZINC000045190548 563123453 /nfs/dbraw/zinc/12/34/53/563123453.db2.gz KXJCQRIMKFLPLZ-UHFFFAOYSA-N 1 0 437.584 5.015 1 10 IKCFRO CCC[NH+](CCC)CCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000045193910 563124107 /nfs/dbraw/zinc/12/41/07/563124107.db2.gz ZUJUVPIJKVSMIF-LJQANCHMSA-N 1 0 442.047 7.143 1 10 IKCFRO CCCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000053174614 563141110 /nfs/dbraw/zinc/14/11/10/563141110.db2.gz XHDDPFNYSDIIMI-UHFFFAOYSA-N 1 0 448.592 6.105 1 10 IKCFRO CN(C)c1ccc(C[N@H+](C)Cc2cccc(CNc3ccnc4cc(Cl)ccc43)c2)cc1 ZINC000072121438 563163893 /nfs/dbraw/zinc/16/38/93/563163893.db2.gz YONNUBSFTARJBA-UHFFFAOYSA-N 1 0 445.010 6.198 1 10 IKCFRO CC(=O)OC1CC[NH+]([C@H](c2ccc(Cl)c(Cl)c2)c2c(O)ccc3ccccc32)CC1 ZINC000072142789 563164852 /nfs/dbraw/zinc/16/48/52/563164852.db2.gz FTSGUKNYQIHBPQ-XMMPIXPASA-N 1 0 444.358 5.969 1 10 IKCFRO O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000095582418 563187870 /nfs/dbraw/zinc/18/78/70/563187870.db2.gz LHRZACWEFIDLLN-CCEZHUSRSA-N 1 0 440.503 5.318 1 10 IKCFRO COc1ccc(/C=C/C(=O)NCCCCNc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000095582541 563187937 /nfs/dbraw/zinc/18/79/37/563187937.db2.gz UFNOHZSDJLOJAE-SAPNQHFASA-N 1 0 425.532 5.418 1 10 IKCFRO CCn1c2cc(C)ccc2[n+](-c2ccccc2)c1C=CC=C1N(C)c2ccccc2C1(C)C ZINC000001920797 562925435 /nfs/dbraw/zinc/92/54/35/562925435.db2.gz XOQPOBDUFFOIJC-UHFFFAOYSA-N 1 0 434.607 6.571 1 10 IKCFRO CCn1c2ccccc2[n+](Cc2ccccc2)c1C=CC=C1N(C)c2ccccc2C1(C)C ZINC000001920818 562925461 /nfs/dbraw/zinc/92/54/61/562925461.db2.gz PARLMRXDJKEJEV-UHFFFAOYSA-N 1 0 434.607 6.322 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c3ccccc3ccc12 ZINC000003798030 562938141 /nfs/dbraw/zinc/93/81/41/562938141.db2.gz DEXVMQVUMKRDSW-UHFFFAOYSA-N 1 0 443.528 5.665 1 10 IKCFRO CN(C)c1ccc(/C=C/C[N@@H+]2CCc3cc(Cl)c(O)cc3[C@@H](c3ccccc3)C2)cc1 ZINC000003810259 562938358 /nfs/dbraw/zinc/93/83/58/562938358.db2.gz WNLBCBQNLPTEAJ-ZHBSTKLQSA-N 1 0 432.995 5.815 1 10 IKCFRO COc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1O ZINC000012507535 562982599 /nfs/dbraw/zinc/98/25/99/562982599.db2.gz NCSALBXIHCSMMC-UHFFFAOYSA-N 1 0 430.548 5.227 3 10 IKCFRO COc1cccc(O)c1C[NH+]1CCC(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC1 ZINC000012591568 562982828 /nfs/dbraw/zinc/98/28/28/562982828.db2.gz HGNOQQFCBMFMNQ-UHFFFAOYSA-N 1 0 430.548 5.227 3 10 IKCFRO CCn1c2cc3ccccc3cc2[n+](CC)c1/C=C/C=c1\c2cccc3cccc(c23)n1C ZINC000013452976 562987523 /nfs/dbraw/zinc/98/75/23/562987523.db2.gz BHUUTCSAQXIUDY-UHFFFAOYSA-N 1 0 430.575 5.980 1 10 IKCFRO COP(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc32)cc1)OC ZINC000025999277 563028181 /nfs/dbraw/zinc/02/81/81/563028181.db2.gz UTSLIFPFTFQPJY-UHFFFAOYSA-N 1 0 427.828 6.598 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(C(C)C)cc21 ZINC000027563312 563044284 /nfs/dbraw/zinc/04/42/84/563044284.db2.gz UBTXMGWRYKDCSA-UHFFFAOYSA-N 1 0 435.549 5.635 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(F)cc2)c1O ZINC000028006303 563049497 /nfs/dbraw/zinc/04/94/97/563049497.db2.gz ZPIGIVRLGJTVFP-UHFFFAOYSA-N 1 0 449.957 6.985 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccn2)c1O ZINC000028091492 563050327 /nfs/dbraw/zinc/05/03/27/563050327.db2.gz YDBJRFRWHOFDPE-UHFFFAOYSA-N 1 0 432.955 6.241 1 10 IKCFRO CCN(CC)C(=O)c1ccc2[nH+]c3ccccc3c(NCCc3c[nH]c4ccccc34)c2c1 ZINC000028571750 563059366 /nfs/dbraw/zinc/05/93/66/563059366.db2.gz NBPYMGJNNOAJCR-UHFFFAOYSA-N 1 0 436.559 6.006 1 10 IKCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Cl)ccc21 ZINC000029469564 563080566 /nfs/dbraw/zinc/08/05/66/563080566.db2.gz QCFPAHWCABYTSD-UHFFFAOYSA-N 1 0 426.929 5.198 1 10 IKCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(C)cccc12 ZINC000029476708 563080933 /nfs/dbraw/zinc/08/09/33/563080933.db2.gz PEXVLOBOAHTOQX-UHFFFAOYSA-N 1 0 440.956 5.507 1 10 IKCFRO CC[C@H]1CN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC[N@@H+]1C ZINC000034633738 563086671 /nfs/dbraw/zinc/08/66/71/563086671.db2.gz VPWBEIUMAJCDIT-NEKDWFFYSA-N 1 0 427.592 5.075 1 10 IKCFRO COc1ccc(C[N@@H+]2CCC[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c(O)c1 ZINC000045187596 563122895 /nfs/dbraw/zinc/12/28/95/563122895.db2.gz GZVODVRGEGKWRE-DEOSSOPVSA-N 1 0 439.502 5.450 1 10 IKCFRO Cc1ccc(O)c(C[N@@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 ZINC000045210094 563125161 /nfs/dbraw/zinc/12/51/61/563125161.db2.gz SZISNXWNKXTRNA-FQEVSTJZSA-N 1 0 437.530 5.997 1 10 IKCFRO CCc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000045255691 563127316 /nfs/dbraw/zinc/12/73/16/563127316.db2.gz MUBGVUXFJWJFGJ-UHFFFAOYSA-N 1 0 428.407 5.761 1 10 IKCFRO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000045300105 563129033 /nfs/dbraw/zinc/12/90/33/563129033.db2.gz LHHZVWQBZDCQSP-UHFFFAOYSA-N 1 0 444.966 5.660 1 10 IKCFRO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2ccccn2)CC1 ZINC000045300899 563129209 /nfs/dbraw/zinc/12/92/09/563129209.db2.gz OJNJFVOXUIQDPE-UHFFFAOYSA-N 1 0 445.954 5.055 1 10 IKCFRO CCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000053186498 563141207 /nfs/dbraw/zinc/14/12/07/563141207.db2.gz YCBYQCRJMMEVLC-UHFFFAOYSA-N 1 0 434.565 5.715 1 10 IKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1C(F)(F)F ZINC000064447295 563153238 /nfs/dbraw/zinc/15/32/38/563153238.db2.gz IHRXFQPZBJSKHM-UHFFFAOYSA-N 1 0 434.502 6.159 1 10 IKCFRO CSc1ccc(-c2cc(C[NH+]3CCSCC3)c(C)n2-c2ccc(C(C)C)cc2)cc1 ZINC000064454234 563153586 /nfs/dbraw/zinc/15/35/86/563153586.db2.gz QEQFEGYBYJPTTK-UHFFFAOYSA-N 1 0 436.690 6.847 1 10 IKCFRO O[C@@H]1C[N@H+](Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559501 563156050 /nfs/dbraw/zinc/15/60/50/563156050.db2.gz UQNIKTWWOSENPX-GDLZYMKVSA-N 1 0 442.603 5.348 1 10 IKCFRO CN(C)c1ccc(C[N@H+](C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc32)cc1 ZINC000072121466 563163879 /nfs/dbraw/zinc/16/38/79/563163879.db2.gz WTIFQAKTZKFXFJ-UHFFFAOYSA-N 1 0 445.010 6.198 1 10 IKCFRO Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)C[NH2+]Cc3c(O)ccc4ccccc43)C[C@@H]1O2 ZINC000095555638 563181358 /nfs/dbraw/zinc/18/13/58/563181358.db2.gz PMIMUODJLVCWDZ-GIIVHJRKSA-N 1 0 431.532 5.177 1 10 IKCFRO Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@@H+]3CCCC[C@@H]3C2)cc1 ZINC000006716968 132278399 /nfs/dbraw/zinc/27/83/99/132278399.db2.gz ZGHFWBDHZZKWSI-GGXMVOPNSA-N 1 0 439.603 5.219 1 10 in-vivo IKCFRO CN(C)c1ccc(/C=C/C[N@@H+]2CCc3cc(Cl)c(O)cc3[C@H](c3ccccc3)C2)cc1 ZINC000001541363 562922667 /nfs/dbraw/zinc/92/26/67/562922667.db2.gz WNLBCBQNLPTEAJ-NPJCXYKHSA-N 1 0 432.995 5.815 1 10 IKCFRO COc1cc2c(cc1Cl)CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@H]2c1ccccc1 ZINC000001541365 562922678 /nfs/dbraw/zinc/92/26/78/562922678.db2.gz UIOPJHSPYPVYDX-GJTXFRBNSA-N 1 0 447.022 6.118 1 10 IKCFRO CCn1c2ccccc2[n+](CCCOC(C)=O)c1C=CC=C1N(C)c2ccccc2C1(C)C ZINC000001920811 562925442 /nfs/dbraw/zinc/92/54/42/562925442.db2.gz QZZFOXZJYCETTF-UHFFFAOYSA-N 1 0 444.599 5.227 1 10 IKCFRO Oc1cc2c(cc1O)C[N@H+](CC[C@H](Oc1ccccc1C(F)(F)F)c1ccccc1)CC2 ZINC000013530667 562992086 /nfs/dbraw/zinc/99/20/86/562992086.db2.gz KCMGKHORSUDFCC-QHCPKHFHSA-N 1 0 443.465 5.685 1 10 IKCFRO CCCCCOc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)c2c1 ZINC000013582416 562994800 /nfs/dbraw/zinc/99/48/00/562994800.db2.gz WQLVHDHVUFPOBT-UHFFFAOYSA-N 1 0 449.639 5.890 1 10 IKCFRO CC[C@@H]1CN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC[N@@H+]1C ZINC000013607717 562997588 /nfs/dbraw/zinc/99/75/88/562997588.db2.gz VPWBEIUMAJCDIT-LXFBAYGMSA-N 1 0 427.592 5.075 1 10 IKCFRO COc1ccc(N(CC[NH+]2CCN(C/C=C/c3ccccc3)CC2)Cc2ccccc2)cc1 ZINC000022925666 563025970 /nfs/dbraw/zinc/02/59/70/563025970.db2.gz BBGVXIKGGVJPNA-MDWZMJQESA-N 1 0 441.619 5.033 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(C(C)(C)C)cc21 ZINC000026840182 563037510 /nfs/dbraw/zinc/03/75/10/563037510.db2.gz LPWNPFYGOMZSAQ-UHFFFAOYSA-N 1 0 449.576 5.809 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(C)C)ccc21 ZINC000026842163 563037514 /nfs/dbraw/zinc/03/75/14/563037514.db2.gz XJEOXUXDETYOBA-UHFFFAOYSA-N 1 0 435.549 5.635 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(C)cccc12 ZINC000026846909 563037602 /nfs/dbraw/zinc/03/76/02/563037602.db2.gz YAGHQTIMYYHUEQ-UHFFFAOYSA-N 1 0 441.940 5.474 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C)c(Cl)ccc12 ZINC000026844347 563037604 /nfs/dbraw/zinc/03/76/04/563037604.db2.gz SQBFUOZYFHBSJL-UHFFFAOYSA-N 1 0 441.940 5.474 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2[nH+]c2c(C)c(C)ccc12 ZINC000026844444 563037631 /nfs/dbraw/zinc/03/76/31/563037631.db2.gz RZFRLBWWQGCKPS-UHFFFAOYSA-N 1 0 435.549 5.437 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cccc(Cl)c21 ZINC000026849201 563037722 /nfs/dbraw/zinc/03/77/22/563037722.db2.gz KIALLNYEJZTKCF-UHFFFAOYSA-N 1 0 427.913 5.165 1 10 IKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(C)(C)C)ccc21 ZINC000026937949 563037924 /nfs/dbraw/zinc/03/79/24/563037924.db2.gz JMGYHBPKVYWENV-UHFFFAOYSA-N 1 0 449.576 5.809 1 10 IKCFRO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC)c1 ZINC000027198800 563040528 /nfs/dbraw/zinc/04/05/28/563040528.db2.gz LEXFOKPQTAXAPC-UHFFFAOYSA-N 1 0 448.592 6.105 1 10 IKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(N2CCCC2)c1 ZINC000027203193 563040723 /nfs/dbraw/zinc/04/07/23/563040723.db2.gz ZETUYWPIYXALNH-UHFFFAOYSA-N 1 0 432.549 5.103 1 10 IKCFRO CCN(CC)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000027206355 563040822 /nfs/dbraw/zinc/04/08/22/563040822.db2.gz DFYFPLVITFARID-UHFFFAOYSA-N 1 0 434.565 5.349 1 10 IKCFRO C[N@@H+]1C[C@H](C(=O)OC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@@H]21 ZINC000027518858 563042607 /nfs/dbraw/zinc/04/26/07/563042607.db2.gz KCGKCOSXAOFVQE-JBBQQGGESA-N 1 0 442.603 5.526 1 10 IKCFRO C[N@@H+]1C[C@H](C(=O)NC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@H]21 ZINC000027729901 563046120 /nfs/dbraw/zinc/04/61/20/563046120.db2.gz OHHXFCFYUCVKBC-AVPJRLCVSA-N 1 0 441.619 5.099 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2)c1O ZINC000028007695 563049565 /nfs/dbraw/zinc/04/95/65/563049565.db2.gz RPPQWHAYNOGHIT-UHFFFAOYSA-N 1 0 431.967 6.846 1 10 IKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(Cc2ccccc2)c1O ZINC000028012709 563049795 /nfs/dbraw/zinc/04/97/95/563049795.db2.gz RMJUOEQCLKFUBV-UHFFFAOYSA-N 1 0 445.994 6.770 1 10 IKCFRO CCN(CC)C(=O)c1cccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3[nH+]c12 ZINC000028569991 563058996 /nfs/dbraw/zinc/05/89/96/563058996.db2.gz CKXQODKLUHWLGG-UHFFFAOYSA-N 1 0 436.559 6.006 1 10 IKCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c3ccccc3ccc12 ZINC000029468937 563080480 /nfs/dbraw/zinc/08/04/80/563080480.db2.gz JDKZZFGCNPONTR-UHFFFAOYSA-N 1 0 442.544 5.698 1 10 IKCFRO Fc1ccc(F)c(/N=N/c2ccc(NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3c2CCCC3)c1 ZINC000032011120 563083926 /nfs/dbraw/zinc/08/39/26/563083926.db2.gz NRYPQEYHVKMSLF-PJNPWKEYSA-N 1 0 438.566 6.935 1 10 IKCFRO CC[N@@H+]1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)C[C@@H]1C ZINC000034633739 563086721 /nfs/dbraw/zinc/08/67/21/563086721.db2.gz CQMHXNWJGFZDKE-RBTNQOKQSA-N 1 0 427.592 5.075 1 10 IKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl ZINC000036472083 563095306 /nfs/dbraw/zinc/09/53/06/563095306.db2.gz HBHYJQVLDLPXLH-UHFFFAOYSA-N 1 0 435.395 6.447 1 10 IKCFRO COc1ccc(C)cc1NC(=O)OC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1ccc(N(C)C)cc1 ZINC000040935809 563112760 /nfs/dbraw/zinc/11/27/60/563112760.db2.gz LLKXKYKXJPUWCM-AIZNXBIQSA-N 1 0 437.584 5.204 1 10 IKCFRO Oc1ccc(Cl)cc1C[NH+]1CCC(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000045189939 563123382 /nfs/dbraw/zinc/12/33/82/563123382.db2.gz GKQZNXSYVFTMHJ-UHFFFAOYSA-N 1 0 435.995 6.454 1 10 IKCFRO CCC[NH+](CCC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000045193913 563124109 /nfs/dbraw/zinc/12/41/09/563124109.db2.gz ZUJUVPIJKVSMIF-IBGZPJMESA-N 1 0 442.047 7.143 1 10 IKCFRO CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4cccc(F)c4)s3)CC2)cc1 ZINC000045209881 563125211 /nfs/dbraw/zinc/12/52/11/563125211.db2.gz AXMPNXVEWUASBL-UHFFFAOYSA-N 1 0 437.584 5.015 1 10 IKCFRO COc1ccc(OC)c(-c2ccc(O)c(C[NH2+]CC3(N4CCCCC4)CCCCC3)c2)c1 ZINC000045367959 563133253 /nfs/dbraw/zinc/13/32/53/563133253.db2.gz MUNWGCZXFZPCDE-UHFFFAOYSA-N 1 0 438.612 5.355 1 10 IKCFRO Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(C(C)C)cc1 ZINC000045496827 563134537 /nfs/dbraw/zinc/13/45/37/563134537.db2.gz JUYSNAYXBVRCAX-UHFFFAOYSA-N 1 0 425.041 6.778 1 10 IKCFRO CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCOc2ccccc2)cc1 ZINC000082151530 563173251 /nfs/dbraw/zinc/17/32/51/563173251.db2.gz COIRPLYNDMZFNN-UHFFFAOYSA-N 1 0 443.636 6.675 1 10 IKCFRO