smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(C)(=O)=O)ccc1Nc1c2[nH]c3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3c2nc2ccccc21 ZINC000003925972 561686670 /nfs/dbraw/zinc/68/66/70/561686670.db2.gz CLJYZHCDEHGXHG-VUGKQVTMSA-N 0 0 609.661 2.205 1 5 KEBFRN CSCCCNC(=O)[C@H](CSC)NC(=O)c1csc(CCNC(=O)[C@@H](NSc2ccccc2[N+](=O)[O-])[C@H](C)O)n1 ZINC000005848309 561699644 /nfs/dbraw/zinc/69/96/44/561699644.db2.gz ITBIVAJGZQLULJ-QYWGDWMGSA-N 0 0 630.840 2.087 1 5 KEBFRN COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 ZINC000006002316 561700865 /nfs/dbraw/zinc/70/08/65/561700865.db2.gz GLHSOHZTHPPDNF-GOTSBHOMSA-N 0 0 600.625 2.328 1 5 KEBFRN COC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 ZINC000006002319 561700817 /nfs/dbraw/zinc/70/08/17/561700817.db2.gz GLHSOHZTHPPDNF-PKTZIBPZSA-N 0 0 600.625 2.328 1 5 KEBFRN COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 ZINC000006002321 561700861 /nfs/dbraw/zinc/70/08/61/561700861.db2.gz GLHSOHZTHPPDNF-XZOQPEGZSA-N 0 0 600.625 2.328 1 5 KEBFRN COC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 ZINC000006002323 561700837 /nfs/dbraw/zinc/70/08/37/561700837.db2.gz GLHSOHZTHPPDNF-DHIUTWEWSA-N 0 0 600.625 2.328 1 5 KEBFRN O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c2ncnc3NCCc2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)[C@H](O)[C@@H]1O ZINC000012405758 561710760 /nfs/dbraw/zinc/71/07/60/561710760.db2.gz PTAYJHZAKIDIKG-YRIIQKNPSA-N 0 0 598.620 2.290 1 5 KEBFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CCOCCc1ccccc1[N+](=O)[O-])ccc2[O-] ZINC000013524273 561717199 /nfs/dbraw/zinc/71/71/99/561717199.db2.gz JAKSDKYIJCDJGE-UHFFFAOYSA-N 0 0 509.606 2.400 1 5 KEBFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1ccc([N+](=O)[O-])cc1)ccc2[O-] ZINC000013524300 561717183 /nfs/dbraw/zinc/71/71/83/561717183.db2.gz PWLLXGYWWAPLBH-UHFFFAOYSA-N 0 0 509.606 2.400 1 5 KEBFRN Cc1nc2c(c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n2C)c(C(N)=O)c1[N+](=O)[O-] ZINC000013559685 561719623 /nfs/dbraw/zinc/71/96/23/561719623.db2.gz MWQKYTZABMLCGO-UHFFFAOYSA-N 0 0 510.505 2.475 1 5 KEBFRN COC(=O)[C@@H](C)CN[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1C[C@@H](n2cnc3c2ncnc3N)CO1 ZINC000026159709 561768487 /nfs/dbraw/zinc/76/84/87/561768487.db2.gz IFXNKAOHZHZMHR-LKCXYQQFSA-N 0 0 521.427 2.207 1 5 KEBFRN COC(=O)[C@H](C)CN[P@](=O)(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1C[C@@H](n2cnc3c2ncnc3N)CO1 ZINC000026159717 561768454 /nfs/dbraw/zinc/76/84/54/561768454.db2.gz IFXNKAOHZHZMHR-DWKPCWJYSA-N 0 0 521.427 2.207 1 5 KEBFRN COC(=O)[C@H](C)CN[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1C[C@@H](n2cnc3c2ncnc3N)CO1 ZINC000026159734 561768469 /nfs/dbraw/zinc/76/84/69/561768469.db2.gz IFXNKAOHZHZMHR-XTUJHRORSA-N 0 0 521.427 2.207 1 5 KEBFRN O=C([O-])C1=C(C[N+]23CCC(CC2)[C@H](O)C3)CS[C@@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12 ZINC000026654686 561808958 /nfs/dbraw/zinc/80/89/58/561808958.db2.gz LAAWENYNWYJVNW-ZURIWJFSSA-O 0 0 559.517 2.425 1 5 KEBFRN O=C([O-])C1=C(C[N+]23CCC(CC2)[C@@H](O)C3)CS[C@@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12 ZINC000026654690 561809029 /nfs/dbraw/zinc/80/90/29/561809029.db2.gz LAAWENYNWYJVNW-UNTQDGPDSA-O 0 0 559.517 2.425 1 5 KEBFRN O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCF)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OCCF ZINC000026747080 561819030 /nfs/dbraw/zinc/81/90/30/561819030.db2.gz ZBWKPFHZRZFIMM-NHCUHLMSSA-N 0 0 699.642 2.297 1 5 KEBFRN O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCF)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OCCF ZINC000026747085 561819039 /nfs/dbraw/zinc/81/90/39/561819039.db2.gz ZBWKPFHZRZFIMM-RTWAWAEBSA-N 0 0 699.642 2.297 1 5 KEBFRN O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCF)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OCCF ZINC000026747090 561818992 /nfs/dbraw/zinc/81/89/92/561818992.db2.gz ZBWKPFHZRZFIMM-LEWJYISDSA-N 0 0 699.642 2.297 1 5 KEBFRN O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCF)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OCCF ZINC000026747096 561819032 /nfs/dbraw/zinc/81/90/32/561819032.db2.gz ZBWKPFHZRZFIMM-SFTDATJTSA-N 0 0 699.642 2.297 1 5 KEBFRN C[C@](O)(CS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000027208268 561846421 /nfs/dbraw/zinc/84/64/21/561846421.db2.gz YHTWVCLLKBGUFZ-KRWDZBQOSA-N 0 0 525.483 2.149 1 5 KEBFRN Cn1c2c(nc1N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n(CC1CC1)c(=O)n(CC1CC1)c2=O ZINC000027550110 561867765 /nfs/dbraw/zinc/86/77/65/561867765.db2.gz RJTVLTFABXLORW-UHFFFAOYSA-N 0 0 659.659 2.117 1 5 KEBFRN CSCCNS(=O)(=O)c1ccc(NNC(=S)N2CCC[C@@H]2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000027757646 561883630 /nfs/dbraw/zinc/88/36/30/561883630.db2.gz DWFVMTJWYLYAQR-LJQANCHMSA-N 0 0 552.704 2.218 1 5 KEBFRN CSCCNS(=O)(=O)c1ccc(NNC(=S)N2CCC[C@H]2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000027769087 561884886 /nfs/dbraw/zinc/88/48/86/561884886.db2.gz DWFVMTJWYLYAQR-IBGZPJMESA-N 0 0 552.704 2.218 1 5 KEBFRN CC[N+](CC)(CC)CCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)([O-])[O-] ZINC000027879935 561888926 /nfs/dbraw/zinc/88/89/26/561888926.db2.gz KQYYCCPCFICLGD-ISJGIBHGSA-P 0 0 620.725 2.447 1 5 KEBFRN CC[NH+](CC)CCCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)([O-])[O-] ZINC000027888532 561889635 /nfs/dbraw/zinc/88/96/35/561889635.db2.gz BIZJUMFDLOEDFN-RBZQAINGSA-O 0 0 605.690 2.303 1 5 KEBFRN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000028092721 561900188 /nfs/dbraw/zinc/90/01/88/561900188.db2.gz NFGGRYHGJDCCJO-OUYJLQGDSA-N 0 0 526.502 2.064 1 5 KEBFRN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1[N+](=O)[O-])N(C)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000028109589 561902877 /nfs/dbraw/zinc/90/28/77/561902877.db2.gz CKUWJPPJPMTDLP-OUYJLQGDSA-N 0 0 526.502 2.064 1 5 KEBFRN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000028109598 561902932 /nfs/dbraw/zinc/90/29/32/561902932.db2.gz OJDJHJLIFYVABJ-OUYJLQGDSA-N 0 0 526.502 2.064 1 5 KEBFRN CCN(CC)C(=O)c1cc(OC[C@@H](O)CO)c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc12 ZINC000028229215 561908732 /nfs/dbraw/zinc/90/87/32/561908732.db2.gz YGXZEBQKWCEYRP-INIZCTEOSA-N 0 0 528.606 2.188 1 5 KEBFRN CCN(CC)C(=O)c1cc(OC[C@H](O)CO)c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc12 ZINC000028229217 561908690 /nfs/dbraw/zinc/90/86/90/561908690.db2.gz YGXZEBQKWCEYRP-MRXNPFEDSA-N 0 0 528.606 2.188 1 5 KEBFRN O=C(CCN1CCOCC1)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CCN3CCOCC3)ccc1c2=O ZINC000028393060 561922625 /nfs/dbraw/zinc/92/26/25/561922625.db2.gz HLXNPIWLUUMGMK-UHFFFAOYSA-N 0 0 507.591 2.003 1 5 KEBFRN Cc1c(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2nc1[N+](=O)[O-] ZINC000028526077 561931853 /nfs/dbraw/zinc/93/18/53/561931853.db2.gz NFRQURWJFZJKAH-UHFFFAOYSA-N 0 0 510.505 2.475 1 5 KEBFRN CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000028702227 561947060 /nfs/dbraw/zinc/94/70/60/561947060.db2.gz XQEANOAAWKZUIS-NHTMILBNSA-N 0 0 529.638 2.211 1 5 KEBFRN CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCC[C@H](C(N)=O)C1 ZINC000028702229 561947061 /nfs/dbraw/zinc/94/70/61/561947061.db2.gz XQEANOAAWKZUIS-XWGVYQGASA-N 0 0 529.638 2.211 1 5 KEBFRN O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000028711598 561952161 /nfs/dbraw/zinc/95/21/61/561952161.db2.gz LUELLRWATCISTE-RUZDIDTESA-N 0 0 551.644 2.203 1 5 KEBFRN CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n2c5c31)C(=O)NC4=O ZINC000028762781 561958614 /nfs/dbraw/zinc/95/86/14/561958614.db2.gz YITNYRWNSKLVHN-SFSUPHRBSA-N 0 0 573.474 2.423 1 5 KEBFRN CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(C=O)cc3c3c4c(c5c6cc(C=O)ccc6n2c5c31)C(=O)NC4=O ZINC000028763526 561958666 /nfs/dbraw/zinc/95/86/66/561958666.db2.gz XJHZIUMRWAVNQE-BATDLHLMSA-N 0 0 539.500 2.231 1 5 KEBFRN CCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000028875744 561975534 /nfs/dbraw/zinc/97/55/34/561975534.db2.gz GPAWMJIZPDXBFG-QTQZEZTPSA-N 0 0 504.569 2.240 1 5 KEBFRN O=[N+]([O-])c1ccc(CSc2nc(NC3CCCCC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000028875752 561975580 /nfs/dbraw/zinc/97/55/80/561975580.db2.gz MZWFDXXJNQTYJB-WGQQHEPDSA-N 0 0 516.580 2.383 1 5 KEBFRN O=[N+]([O-])c1ccc(CSc2nc(NCc3ccccc3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000028875757 561975585 /nfs/dbraw/zinc/97/55/85/561975585.db2.gz OZVVAXZRRDJZQV-ZDXOVATRSA-N 0 0 524.559 2.250 1 5 KEBFRN O=[N+]([O-])c1ccc(CSc2nc(NCCc3ccccc3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000028875764 561975541 /nfs/dbraw/zinc/97/55/41/561975541.db2.gz OPPLEYAZRUDHPF-UMCMBGNQSA-N 0 0 538.586 2.293 1 5 KEBFRN COC(=O)c1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000029237521 562009738 /nfs/dbraw/zinc/00/97/38/562009738.db2.gz USCWFFWNJWOJDC-UHFFFAOYSA-N 0 0 515.458 2.316 1 5 KEBFRN CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)C(F)(F)F ZINC000029556479 562032240 /nfs/dbraw/zinc/03/22/40/562032240.db2.gz LGJCKKNEQVZBBQ-KSZLIROESA-N 0 0 550.556 2.161 1 5 KEBFRN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)C(F)(F)F ZINC000029556482 562032238 /nfs/dbraw/zinc/03/22/38/562032238.db2.gz LGJCKKNEQVZBBQ-BZSNNMDCSA-N 0 0 550.556 2.161 1 5 KEBFRN CC(C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)C(F)(F)F ZINC000029556485 562032196 /nfs/dbraw/zinc/03/21/96/562032196.db2.gz LGJCKKNEQVZBBQ-KURKYZTESA-N 0 0 550.556 2.161 1 5 KEBFRN CC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)C(F)(F)F ZINC000029556489 562032212 /nfs/dbraw/zinc/03/22/12/562032212.db2.gz LGJCKKNEQVZBBQ-SQNIBIBYSA-N 0 0 550.556 2.161 1 5 KEBFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000034379788 562038899 /nfs/dbraw/zinc/03/88/99/562038899.db2.gz SKEHAMKNEAEJOT-PXPSOEEZSA-N 0 0 501.471 2.150 1 5 KEBFRN O=C(NCCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036143523 562048072 /nfs/dbraw/zinc/04/80/72/562048072.db2.gz JPMNLWQYEDHYFW-CLJLJLNGSA-N 0 0 578.647 2.403 1 5 KEBFRN O=C(NCCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036143528 562048093 /nfs/dbraw/zinc/04/80/93/562048093.db2.gz JPMNLWQYEDHYFW-IZZNHLLZSA-N 0 0 578.647 2.403 1 5 KEBFRN CN(C)C(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000036436274 562060688 /nfs/dbraw/zinc/06/06/88/562060688.db2.gz XAKTZIQBYVKYHZ-KRWDZBQOSA-N 0 0 506.560 2.410 1 5 KEBFRN Nc1cccc(Oc2ccc(NC(=O)CNC(=O)CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 ZINC000040917878 562084116 /nfs/dbraw/zinc/08/41/16/562084116.db2.gz ZGSBVEBIUGPYOV-UHFFFAOYSA-N 0 0 508.447 2.362 1 5 KEBFRN CC(=O)NC[C@H]1CN(c2ccc([N+]3([O-])CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000040918932 562084480 /nfs/dbraw/zinc/08/44/80/562084480.db2.gz VFWSILOSJLDZHE-PXPSOEEZSA-N 0 0 517.470 2.149 1 5 KEBFRN COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(=O)(=O)CS(C)(=O)=O)CC3)c21 ZINC000043206862 562647108 /nfs/dbraw/zinc/64/71/08/562647108.db2.gz SMPOHPYMVGJQOO-UHFFFAOYSA-N 0 0 593.083 2.331 1 5 KEBFRN COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000044281107 562652991 /nfs/dbraw/zinc/65/29/91/562652991.db2.gz POLMXRJPIMTBPO-DSPNEAMJSA-N 0 0 601.564 2.460 1 5 KEBFRN O=[N+]([O-])c1cccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000045283786 562660116 /nfs/dbraw/zinc/66/01/16/562660116.db2.gz GFPCNFJNKTTXDM-XMMPIXPASA-N 0 0 502.522 2.439 1 5 KEBFRN O=[N+]([O-])c1cccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000045283789 562660113 /nfs/dbraw/zinc/66/01/13/562660113.db2.gz GFPCNFJNKTTXDM-DEOSSOPVSA-N 0 0 502.522 2.439 1 5 KEBFRN O=[N+]([O-])c1ccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000045284826 562660148 /nfs/dbraw/zinc/66/01/48/562660148.db2.gz CXALGIQICHGXES-XMMPIXPASA-N 0 0 502.522 2.439 1 5 KEBFRN O=[N+]([O-])c1ccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000045284828 562660125 /nfs/dbraw/zinc/66/01/25/562660125.db2.gz CXALGIQICHGXES-DEOSSOPVSA-N 0 0 502.522 2.439 1 5 KEBFRN O=[N+]([O-])c1ccccc1OCCCN1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000045290786 562660331 /nfs/dbraw/zinc/66/03/31/562660331.db2.gz DEXLHGUJRFRTOF-XMMPIXPASA-N 0 0 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/nfs/dbraw/zinc/88/21/10/562882110.db2.gz LITQITKYZACHFV-NAERRPDVSA-N 0 0 540.500 2.297 1 5 KEBFRN O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253633972 562882133 /nfs/dbraw/zinc/88/21/33/562882133.db2.gz LITQITKYZACHFV-XXRAGHFFSA-N 0 0 540.500 2.297 1 5 KEBFRN COc1ccccc1N1CCN(C[C@H]2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1 ZINC000299835178 562886758 /nfs/dbraw/zinc/88/67/58/562886758.db2.gz KTBIQCRMHWZGGG-NRFANRHFSA-N 0 0 532.619 2.322 1 5 KEBFRN COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1 ZINC000299835180 562886786 /nfs/dbraw/zinc/88/67/86/562886786.db2.gz KTBIQCRMHWZGGG-OAQYLSRUSA-N 0 0 532.619 2.322 1 5 KEBFRN COc1ccccc1N1CCN(C[C@H]2COC3(CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)O2)CC1 ZINC000299839484 562888236 /nfs/dbraw/zinc/88/82/36/562888236.db2.gz YGIDWKQNKMDZJW-NRFANRHFSA-N 0 0 532.619 2.322 1 5 KEBFRN COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)O2)CC1 ZINC000299839485 562888215 /nfs/dbraw/zinc/88/82/15/562888215.db2.gz YGIDWKQNKMDZJW-OAQYLSRUSA-N 0 0 532.619 2.322 1 5 KEBFRN O=C(CCCCC[N+](=O)[O-])N1CCN(c2nc(-n3c4ccccc4nc3C(F)F)nc(N3CCOCC3)n2)CC1 ZINC000299860464 562892961 /nfs/dbraw/zinc/89/29/61/562892961.db2.gz GTCRNPORFSJNRE-UHFFFAOYSA-N 0 0 559.578 2.470 1 5 KEBFRN CN1C(=O)c2c3c4cn(Cc5ccccc5)ccc-4nc3c3c(c4ccccc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C1=O ZINC000377819924 562896150 /nfs/dbraw/zinc/89/61/50/562896150.db2.gz MAIYRUAPTXJSNT-CBUVUTGPSA-N 0 0 592.608 2.496 1 5 KEBFRN Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473090972 562897656 /nfs/dbraw/zinc/89/76/56/562897656.db2.gz BIKDHMGFAWTMRM-AEFFLSMTSA-N 0 0 634.065 2.306 1 5 KEBFRN Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473090982 562897652 /nfs/dbraw/zinc/89/76/52/562897652.db2.gz BIKDHMGFAWTMRM-FUHWJXTLSA-N 0 0 634.065 2.306 1 5 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ZINC000473098042 562897964 /nfs/dbraw/zinc/89/79/64/562897964.db2.gz FHJPTGUAWPLSFX-UKRRQHHQSA-N 0 0 548.959 2.470 1 5 KEBFRN Cc1ncc([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000473098045 562897971 /nfs/dbraw/zinc/89/79/71/562897971.db2.gz FHJPTGUAWPLSFX-ZFWWWQNUSA-N 0 0 548.959 2.470 1 5 KEBFRN C[C@]1(COc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000653787757 562912489 /nfs/dbraw/zinc/91/24/89/562912489.db2.gz UICCQBZVVDLCBI-XMMPIXPASA-N 0 0 527.559 2.168 1 5 KEBFRN CCOC(=O)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653795631 562913070 /nfs/dbraw/zinc/91/30/70/562913070.db2.gz HZAYHLYNUSSWKG-FGYAAKKASA-N 0 0 521.504 2.167 1 5 KEBFRN CCOC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653795632 562913053 /nfs/dbraw/zinc/91/30/53/562913053.db2.gz HZAYHLYNUSSWKG-LWYYNNOASA-N 0 0 521.504 2.167 1 5 KEBFRN CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653795633 562913044 /nfs/dbraw/zinc/91/30/44/562913044.db2.gz HZAYHLYNUSSWKG-MUGJNUQGSA-N 0 0 521.504 2.167 1 5 KEBFRN CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653795634 562913059 /nfs/dbraw/zinc/91/30/59/562913059.db2.gz HZAYHLYNUSSWKG-YRPNKDGESA-N 0 0 521.504 2.167 1 5 KEBFRN O=C(COc1ccc2c(c1)oc1cc(OCC(=O)NC[C@@H]3CCCO3)ccc1c2=O)NC[C@H]1CCCO1 ZINC000653826078 562914408 /nfs/dbraw/zinc/91/44/08/562914408.db2.gz IQGZEWYEOWGTMI-BGYRXZFFSA-N 0 0 510.543 2.294 1 5 KEBFRN O=C(COc1ccc2c(c1)oc1cc(OCC(=O)NC[C@@H]3CCCO3)ccc1c2=O)NC[C@@H]1CCCO1 ZINC000653826079 562914431 /nfs/dbraw/zinc/91/44/31/562914431.db2.gz IQGZEWYEOWGTMI-PMACEKPBSA-N 0 0 510.543 2.294 1 5 KEBFRN O=C(COc1ccc2c(c1)oc1cc(OCC(=O)NC[C@H]3CCCO3)ccc1c2=O)NC[C@H]1CCCO1 ZINC000653826080 562914420 /nfs/dbraw/zinc/91/44/20/562914420.db2.gz IQGZEWYEOWGTMI-WOJBJXKFSA-N 0 0 510.543 2.294 1 5 KEBFRN CCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000013478843 561714924 /nfs/dbraw/zinc/71/49/24/561714924.db2.gz AAQPILQYIFQVRZ-WMZHIEFXSA-N 0 0 510.463 2.115 3 5 KEBFRN CCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000013478845 561714970 /nfs/dbraw/zinc/71/49/70/561714970.db2.gz AAQPILQYIFQVRZ-CVDCTZTESA-N 0 0 510.463 2.115 3 5 KEBFRN NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000013878856 561735364 /nfs/dbraw/zinc/73/53/64/561735364.db2.gz IFQUBKCZOTWFEQ-LJQANCHMSA-N 0 0 520.384 2.448 3 5 KEBFRN NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000013878857 561735390 /nfs/dbraw/zinc/73/53/90/561735390.db2.gz IFQUBKCZOTWFEQ-IBGZPJMESA-N 0 0 520.384 2.448 3 5 KEBFRN C/C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307161 561754785 /nfs/dbraw/zinc/75/47/85/561754785.db2.gz IQYJQRFICJAXNQ-TVUUEAIZSA-N 0 0 522.474 2.281 3 5 KEBFRN C/C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307166 561754759 /nfs/dbraw/zinc/75/47/59/561754759.db2.gz IQYJQRFICJAXNQ-LZKTWYHRSA-N 0 0 522.474 2.281 3 5 KEBFRN CCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307347 561754870 /nfs/dbraw/zinc/75/48/70/561754870.db2.gz AZOPFGHHUIULKP-GBXCKJPGSA-N 0 0 524.490 2.423 3 5 KEBFRN CCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307349 561754902 /nfs/dbraw/zinc/75/49/02/561754902.db2.gz AZOPFGHHUIULKP-RDPSFJRHSA-N 0 0 524.490 2.423 3 5 KEBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000038146267 562065086 /nfs/dbraw/zinc/06/50/86/562065086.db2.gz MTSIZMIECCHAJN-FQEVSTJZSA-N 0 0 534.411 2.377 3 5 KEBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000038146268 562065095 /nfs/dbraw/zinc/06/50/95/562065095.db2.gz MTSIZMIECCHAJN-HXUWFJFHSA-N 0 0 534.411 2.377 3 5 KEBFRN