smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@@](C)(CCO)NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000438480575 1072012397 /nfs/dbraw/zinc/01/23/97/1072012397.db2.gz SRNBZUIQDLGVQJ-GOSISDBHSA-N 0 3 444.510 -0.195 20 5 IBBDHN COC[C@](C)(CCO)NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000438480576 1072012177 /nfs/dbraw/zinc/01/21/77/1072012177.db2.gz SRNBZUIQDLGVQJ-SFHVURJKSA-N 0 3 444.510 -0.195 20 5 IBBDHN COC[C@@](C)(CCO)NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000438485270 1072258243 /nfs/dbraw/zinc/25/82/43/1072258243.db2.gz LIFUCSIVWFPULP-GOSISDBHSA-N 0 3 444.510 -0.195 20 5 IBBDHN COC[C@](C)(CCO)NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000438485271 1072258112 /nfs/dbraw/zinc/25/81/12/1072258112.db2.gz LIFUCSIVWFPULP-SFHVURJKSA-N 0 3 444.510 -0.195 20 5 IBBDHN O=C(CN[C@@H](CO)[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000447906622 1072796044 /nfs/dbraw/zinc/79/60/44/1072796044.db2.gz XTPXIDMKXWRQPZ-DLBZAZTESA-N 0 3 442.494 -0.443 20 5 IBBDHN O=C(CN[C@H](CO)[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000447906623 1072795991 /nfs/dbraw/zinc/79/59/91/1072795991.db2.gz XTPXIDMKXWRQPZ-IAGOWNOFSA-N 0 3 442.494 -0.443 20 5 IBBDHN O=C(CN[C@@H](CO)[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000447906624 1072795465 /nfs/dbraw/zinc/79/54/65/1072795465.db2.gz XTPXIDMKXWRQPZ-IRXDYDNUSA-N 0 3 442.494 -0.443 20 5 IBBDHN O=C(CN[C@H](CO)[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000447906625 1072796142 /nfs/dbraw/zinc/79/61/42/1072796142.db2.gz XTPXIDMKXWRQPZ-SJORKVTESA-N 0 3 442.494 -0.443 20 5 IBBDHN O=C(CN[C@@H](CO)[C@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000447913432 1072796708 /nfs/dbraw/zinc/79/67/08/1072796708.db2.gz IPCXONAAAIMHNN-DLBZAZTESA-N 0 3 442.494 -0.443 20 5 IBBDHN O=C(CN[C@H](CO)[C@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000447913433 1072796679 /nfs/dbraw/zinc/79/66/79/1072796679.db2.gz IPCXONAAAIMHNN-IAGOWNOFSA-N 0 3 442.494 -0.443 20 5 IBBDHN O=C(CN[C@@H](CO)[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000447913434 1072796751 /nfs/dbraw/zinc/79/67/51/1072796751.db2.gz IPCXONAAAIMHNN-IRXDYDNUSA-N 0 3 442.494 -0.443 20 5 IBBDHN O=C(CN[C@H](CO)[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000447913435 1072796659 /nfs/dbraw/zinc/79/66/59/1072796659.db2.gz IPCXONAAAIMHNN-SJORKVTESA-N 0 3 442.494 -0.443 20 5 IBBDHN CN(C)CCN1C[C@H](C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC000461978792 1073176035 /nfs/dbraw/zinc/17/60/35/1073176035.db2.gz VDDXUHZEVRBABZ-CYBMUJFWSA-N 0 3 427.483 -0.601 20 5 IBBDHN CN(C)CCN1C[C@@H](C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC000461978793 1073176164 /nfs/dbraw/zinc/17/61/64/1073176164.db2.gz VDDXUHZEVRBABZ-ZDUSSCGKSA-N 0 3 427.483 -0.601 20 5 IBBDHN CN(C)CCN1C[C@H](C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O ZINC000468046270 1074558651 /nfs/dbraw/zinc/55/86/51/1074558651.db2.gz BUWDYWUDHQKLCG-CYBMUJFWSA-N 0 3 427.483 -0.601 20 5 IBBDHN CN(C)CCN1C[C@@H](C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O ZINC000468046271 1074558395 /nfs/dbraw/zinc/55/83/95/1074558395.db2.gz BUWDYWUDHQKLCG-ZDUSSCGKSA-N 0 3 427.483 -0.601 20 5 IBBDHN CN(C)CCN1C[C@H](C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1=O ZINC000468284729 1074565744 /nfs/dbraw/zinc/56/57/44/1074565744.db2.gz FTOUGYGBQQKWMO-CYBMUJFWSA-N 0 3 441.510 -0.064 20 5 IBBDHN CN(C)CCN1C[C@@H](C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1=O ZINC000468284730 1074565802 /nfs/dbraw/zinc/56/58/02/1074565802.db2.gz FTOUGYGBQQKWMO-ZDUSSCGKSA-N 0 3 441.510 -0.064 20 5 IBBDHN Cc1c(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000469017010 1074596679 /nfs/dbraw/zinc/59/66/79/1074596679.db2.gz QSZVGWKLIPEESW-UHFFFAOYSA-N 0 3 439.494 -0.069 20 5 IBBDHN C[C@H](CO)N1CCCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000470057299 1074640531 /nfs/dbraw/zinc/64/05/31/1074640531.db2.gz PKSPTNWXRJUFSP-CYBMUJFWSA-N 0 3 429.499 -0.041 20 5 IBBDHN C[C@@H](CO)N1CCCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000470057300 1074640457 /nfs/dbraw/zinc/64/04/57/1074640457.db2.gz PKSPTNWXRJUFSP-ZDUSSCGKSA-N 0 3 429.499 -0.041 20 5 IBBDHN C[C@@]1(C(N)=O)CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000483282265 1073443697 /nfs/dbraw/zinc/44/36/97/1073443697.db2.gz AVPZOGCPANJVDR-GOSISDBHSA-N 0 3 439.494 -0.375 20 5 IBBDHN C[C@]1(C(N)=O)CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000483282266 1073443858 /nfs/dbraw/zinc/44/38/58/1073443858.db2.gz AVPZOGCPANJVDR-SFHVURJKSA-N 0 3 439.494 -0.375 20 5 IBBDHN C[C@@]1(C(N)=O)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000483282371 1073443968 /nfs/dbraw/zinc/44/39/68/1073443968.db2.gz VWLOIGBQZPSLCP-GOSISDBHSA-N 0 3 439.494 -0.375 20 5 IBBDHN C[C@]1(C(N)=O)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000483282372 1073443760 /nfs/dbraw/zinc/44/37/60/1073443760.db2.gz VWLOIGBQZPSLCP-SFHVURJKSA-N 0 3 439.494 -0.375 20 5 IBBDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000483932609 1073462805 /nfs/dbraw/zinc/46/28/05/1073462805.db2.gz MNFKRDYYLRZMQR-HNNXBMFYSA-N 0 3 429.433 -0.044 20 5 IBBDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000483932625 1073462844 /nfs/dbraw/zinc/46/28/44/1073462844.db2.gz MNFKRDYYLRZMQR-OAHLLOKOSA-N 0 3 429.433 -0.044 20 5 IBBDHN Cc1c(C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000484087553 1073469198 /nfs/dbraw/zinc/46/91/98/1073469198.db2.gz QZWMUUDHVPNQSC-HNNXBMFYSA-N 0 3 439.494 -0.071 20 5 IBBDHN Cc1c(C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000484087558 1073469178 /nfs/dbraw/zinc/46/91/78/1073469178.db2.gz QZWMUUDHVPNQSC-OAHLLOKOSA-N 0 3 439.494 -0.071 20 5 IBBDHN C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C[C@H]1CO ZINC000484687608 1073497867 /nfs/dbraw/zinc/49/78/67/1073497867.db2.gz CZUZBKYSYOBKCN-CABCVRRESA-N 0 3 426.495 -0.012 20 5 IBBDHN C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C[C@H]1CO ZINC000484715501 1073497819 /nfs/dbraw/zinc/49/78/19/1073497819.db2.gz PRXVJSKVPGAEJC-CABCVRRESA-N 0 3 426.495 -0.012 20 5 IBBDHN CN(CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CC1 ZINC000485450502 1073526609 /nfs/dbraw/zinc/52/66/09/1073526609.db2.gz IHNRORDMXUYWSL-UHFFFAOYSA-N 0 3 439.494 -0.362 20 5 IBBDHN CN(CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C1CC1 ZINC000485483537 1073527580 /nfs/dbraw/zinc/52/75/80/1073527580.db2.gz WFTJDPGQQPWPOY-UHFFFAOYSA-N 0 3 439.494 -0.362 20 5 IBBDHN O=C(CN1CCCC1)N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000487623321 1073572501 /nfs/dbraw/zinc/57/25/01/1073572501.db2.gz RDUKTBCNRPFKOO-UHFFFAOYSA-N 0 3 429.433 -0.043 20 5 IBBDHN CCN1CCN(CCNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000498523878 1072853293 /nfs/dbraw/zinc/85/32/93/1072853293.db2.gz CMHOGJKYIAUVGU-UHFFFAOYSA-N 0 3 428.515 -0.202 20 5 IBBDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)NCc2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000502813234 1071705697 /nfs/dbraw/zinc/70/56/97/1071705697.db2.gz UHEQXZJWLUSJNM-INIZCTEOSA-N 0 3 443.464 -0.148 20 5 IBBDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)C(=O)NCc2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000502813235 1071705809 /nfs/dbraw/zinc/70/58/09/1071705809.db2.gz UHEQXZJWLUSJNM-MRXNPFEDSA-N 0 3 443.464 -0.148 20 5 IBBDHN O=C(CN1CCCC1)N1CCN(C(=O)C(=O)NCc2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000502832727 1071706375 /nfs/dbraw/zinc/70/63/75/1071706375.db2.gz ZEGQSSVZDYXOQV-UHFFFAOYSA-N 0 3 443.464 -0.146 20 5 IBBDHN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)CN(C)C)CC2)c([N+](=O)[O-])c1 ZINC000506837411 1072143249 /nfs/dbraw/zinc/14/32/49/1072143249.db2.gz GCGIAHRSZIQSGZ-UHFFFAOYSA-N 0 3 442.542 -0.355 20 5 IBBDHN CN1CCN(CCCNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000516835559 1071962312 /nfs/dbraw/zinc/96/23/12/1071962312.db2.gz ZQBCMPJBAPANDJ-UHFFFAOYSA-N 0 3 428.515 -0.202 20 5 IBBDHN N[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000521646218 1072456124 /nfs/dbraw/zinc/45/61/24/1072456124.db2.gz RJHPMHHDBMWJQJ-BMFZPTHFSA-N 0 3 437.478 -0.482 20 5 IBBDHN N[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000521646221 1072456092 /nfs/dbraw/zinc/45/60/92/1072456092.db2.gz RJHPMHHDBMWJQJ-FVQBIDKESA-N 0 3 437.478 -0.482 20 5 IBBDHN N[C@@H]1C[C@H]2CN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000521646222 1072456111 /nfs/dbraw/zinc/45/61/11/1072456111.db2.gz RJHPMHHDBMWJQJ-IMJJTQAJSA-N 0 3 437.478 -0.482 20 5 IBBDHN N[C@@H]1C[C@H]2CN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000521646225 1072456032 /nfs/dbraw/zinc/45/60/32/1072456032.db2.gz RJHPMHHDBMWJQJ-NUEKZKHPSA-N 0 3 437.478 -0.482 20 5 IBBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CCN4C(=O)[C@@H](N)C[C@@H]4C3)cc2[N+](=O)[O-])CC1 ZINC000521900556 1072473539 /nfs/dbraw/zinc/47/35/39/1072473539.db2.gz QKOAIOQGHPNPMZ-CVEARBPZSA-N 0 3 430.465 -0.353 20 5 IBBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CCN4C(=O)[C@@H](N)C[C@H]4C3)cc2[N+](=O)[O-])CC1 ZINC000521900557 1072473439 /nfs/dbraw/zinc/47/34/39/1072473439.db2.gz QKOAIOQGHPNPMZ-HOTGVXAUSA-N 0 3 430.465 -0.353 20 5 IBBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CCN4C(=O)[C@H](N)C[C@@H]4C3)cc2[N+](=O)[O-])CC1 ZINC000521900558 1072473495 /nfs/dbraw/zinc/47/34/95/1072473495.db2.gz QKOAIOQGHPNPMZ-HZPDHXFCSA-N 0 3 430.465 -0.353 20 5 IBBDHN CC(=O)N1CCN(c2ccc(C(=O)N3CCN4C(=O)[C@H](N)C[C@H]4C3)cc2[N+](=O)[O-])CC1 ZINC000521900559 1072474023 /nfs/dbraw/zinc/47/40/23/1072474023.db2.gz QKOAIOQGHPNPMZ-JKSUJKDBSA-N 0 3 430.465 -0.353 20 5 IBBDHN O=c1oc2ccc([N+](=O)[O-])cc2n1CCCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000533515142 1072945550 /nfs/dbraw/zinc/94/55/50/1072945550.db2.gz IIJCNAZBHISFBA-GDBMZVCRSA-N 0 3 440.478 -0.020 20 5 IBBDHN O=c1oc2ccc([N+](=O)[O-])cc2n1CCCN[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000533515143 1072945567 /nfs/dbraw/zinc/94/55/67/1072945567.db2.gz IIJCNAZBHISFBA-GOEBONIOSA-N 0 3 440.478 -0.020 20 5 IBBDHN O=c1oc2ccc([N+](=O)[O-])cc2n1CCCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000533515145 1072945503 /nfs/dbraw/zinc/94/55/03/1072945503.db2.gz IIJCNAZBHISFBA-HOCLYGCPSA-N 0 3 440.478 -0.020 20 5 IBBDHN O=c1oc2ccc([N+](=O)[O-])cc2n1CCCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000533515147 1072945419 /nfs/dbraw/zinc/94/54/19/1072945419.db2.gz IIJCNAZBHISFBA-ZBFHGGJFSA-N 0 3 440.478 -0.020 20 5 IBBDHN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCCCN1CCN(CCO)CC1 ZINC000533932752 1073098726 /nfs/dbraw/zinc/09/87/26/1073098726.db2.gz IUICKPODJPKDRV-UHFFFAOYSA-N 0 3 433.465 -0.303 20 5 IBBDHN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCCCN1CCN(CCO)CC1 ZINC000533932899 1073105525 /nfs/dbraw/zinc/10/55/25/1073105525.db2.gz LJDKKDWHRXUUCB-UHFFFAOYSA-N 0 3 435.481 -0.174 20 5 IBBDHN CC(C)(CC(N)=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000541665137 1072545260 /nfs/dbraw/zinc/54/52/60/1072545260.db2.gz YHXNPRZWERNOME-UHFFFAOYSA-N 0 3 427.483 -0.329 20 5 IBBDHN CC(C)(CC(N)=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000543573523 1073259055 /nfs/dbraw/zinc/25/90/55/1073259055.db2.gz CARCFELBPGMAJA-UHFFFAOYSA-N 0 3 427.483 -0.329 20 5 IBBDHN CC(C)Nc1nc(NCCO)nc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)n1 ZINC000549294330 1071336143 /nfs/dbraw/zinc/33/61/43/1071336143.db2.gz VCVFSMIFOYMOPU-UHFFFAOYSA-N 0 3 430.469 -0.190 20 5 IBBDHN CC(C)Nc1nc(NCCO)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)n1 ZINC000553274456 1073261178 /nfs/dbraw/zinc/26/11/78/1073261178.db2.gz ZSDSFEOULWTRHL-UHFFFAOYSA-N 0 3 436.498 -0.128 20 5 IBBDHN CC(C)Nc1nc(NCCO)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000553414125 1073270159 /nfs/dbraw/zinc/27/01/59/1073270159.db2.gz JAAVONVHIYYGLJ-UHFFFAOYSA-N 0 3 430.469 -0.190 20 5 IBBDHN CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000556169520 1072826734 /nfs/dbraw/zinc/82/67/34/1072826734.db2.gz BHFFSGGENBZWMM-UHFFFAOYSA-N 0 3 433.513 -0.218 20 5 IBBDHN COCCN(C)CCN1C[C@@H](NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1=O ZINC000556932775 1072926277 /nfs/dbraw/zinc/92/62/77/1072926277.db2.gz BAJQMCBBASELLQ-AWEZNQCLSA-N 0 3 449.464 -0.385 20 5 IBBDHN COCCN(C)CCN1C[C@H](NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1=O ZINC000556932779 1072926256 /nfs/dbraw/zinc/92/62/56/1072926256.db2.gz BAJQMCBBASELLQ-CQSZACIVSA-N 0 3 449.464 -0.385 20 5 IBBDHN CN1CCN(CCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1(C)C ZINC000558512368 1072163664 /nfs/dbraw/zinc/16/36/64/1072163664.db2.gz XDJYANXNILDIGN-UHFFFAOYSA-N 0 3 433.513 -0.219 20 5 IBBDHN C[C@@H](CNC(=O)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)CN1CCN(C)CC1 ZINC000560035862 1072231398 /nfs/dbraw/zinc/23/13/98/1072231398.db2.gz VBRBMXQNRASBRF-INIZCTEOSA-N 0 3 433.513 -0.362 20 5 IBBDHN C[C@H](CNC(=O)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)CN1CCN(C)CC1 ZINC000560035869 1072231582 /nfs/dbraw/zinc/23/15/82/1072231582.db2.gz VBRBMXQNRASBRF-MRXNPFEDSA-N 0 3 433.513 -0.362 20 5 IBBDHN COCCN(C)CCN1C[C@@H](NC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)CC1=O ZINC000560586403 1072241276 /nfs/dbraw/zinc/24/12/76/1072241276.db2.gz CCXYXSDCVFBUFC-AWEZNQCLSA-N 0 3 442.494 -0.093 20 5 IBBDHN COCCN(C)CCN1C[C@H](NC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)CC1=O ZINC000560586404 1072241850 /nfs/dbraw/zinc/24/18/50/1072241850.db2.gz CCXYXSDCVFBUFC-CQSZACIVSA-N 0 3 442.494 -0.093 20 5 IBBDHN O=C(NCCCCN1CCN(CCO)CC1)C(=O)N1CCc2c(cccc2[N+](=O)[O-])C1 ZINC000562160742 1072310478 /nfs/dbraw/zinc/31/04/78/1072310478.db2.gz KVBQHBUAWLBEKY-UHFFFAOYSA-N 0 3 433.509 -0.014 20 5 IBBDHN NS(=O)(=O)c1ccc(NCCC(=O)NC[C@]2(O)CN3CCC2CC3)c([N+](=O)[O-])c1 ZINC000566699913 1071393114 /nfs/dbraw/zinc/39/31/14/1071393114.db2.gz NTIDKNBSCMSYPF-KRWDZBQOSA-N 0 3 427.483 -0.383 20 5 IBBDHN NS(=O)(=O)c1ccc(NCCC(=O)NC[C@@]2(O)CN3CCC2CC3)c([N+](=O)[O-])c1 ZINC000566699918 1072377814 /nfs/dbraw/zinc/37/78/14/1072377814.db2.gz NTIDKNBSCMSYPF-QGZVFWFLSA-N 0 3 427.483 -0.383 20 5 IBBDHN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCN2C(=O)[C@@H](N)C[C@H]2C1 ZINC000584065078 1071214122 /nfs/dbraw/zinc/21/41/22/1071214122.db2.gz WLMWZEYAFKGGPX-SRVKXCTJSA-N 0 3 425.467 -0.190 20 5 IBBDHN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCN2C(=O)[C@H](N)C[C@H]2C1 ZINC000584065079 1071214323 /nfs/dbraw/zinc/21/43/23/1071214323.db2.gz WLMWZEYAFKGGPX-TUAOUCFPSA-N 0 3 425.467 -0.190 20 5 IBBDHN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCN2C(=O)[C@H](N)C[C@@H]2C1 ZINC000584065080 1071214201 /nfs/dbraw/zinc/21/42/01/1071214201.db2.gz WLMWZEYAFKGGPX-UTUOFQBUSA-N 0 3 425.467 -0.190 20 5 IBBDHN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCN2C(=O)[C@@H](N)C[C@@H]2C1 ZINC000584065081 1071214342 /nfs/dbraw/zinc/21/43/42/1071214342.db2.gz WLMWZEYAFKGGPX-WOPDTQHZSA-N 0 3 425.467 -0.190 20 5 IBBDHN NS(=O)(=O)c1ccc(NCCC(=O)N2CC[C@@H](N3CC[C@@H](O)C3)C2)c([N+](=O)[O-])c1 ZINC000588863682 1072186775 /nfs/dbraw/zinc/18/67/75/1072186775.db2.gz UFHGPDBVKORYSI-CHWSQXEVSA-N 0 3 427.483 -0.288 20 5 IBBDHN NS(=O)(=O)c1ccc(NCCC(=O)N2CC[C@@H](N3CC[C@H](O)C3)C2)c([N+](=O)[O-])c1 ZINC000588863689 1072186664 /nfs/dbraw/zinc/18/66/64/1072186664.db2.gz UFHGPDBVKORYSI-OLZOCXBDSA-N 0 3 427.483 -0.288 20 5 IBBDHN NS(=O)(=O)c1ccc(NCCC(=O)N2CC[C@H](N3CC[C@@H](O)C3)C2)c([N+](=O)[O-])c1 ZINC000588863690 1072186887 /nfs/dbraw/zinc/18/68/87/1072186887.db2.gz UFHGPDBVKORYSI-QWHCGFSZSA-N 0 3 427.483 -0.288 20 5 IBBDHN NS(=O)(=O)c1ccc(NCCC(=O)N2CC[C@H](N3CC[C@H](O)C3)C2)c([N+](=O)[O-])c1 ZINC000588863691 1072186732 /nfs/dbraw/zinc/18/67/32/1072186732.db2.gz UFHGPDBVKORYSI-STQMWFEESA-N 0 3 427.483 -0.288 20 5 IBBDHN NC(=O)C[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000588977511 1072188547 /nfs/dbraw/zinc/18/85/47/1072188547.db2.gz MHTJPDDFGLFJGO-AWEZNQCLSA-N 0 3 439.494 -0.375 20 5 IBBDHN NC(=O)C[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000588977512 1072188761 /nfs/dbraw/zinc/18/87/61/1072188761.db2.gz MHTJPDDFGLFJGO-CQSZACIVSA-N 0 3 439.494 -0.375 20 5 IBBDHN NC(=O)C[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000588977773 1072188580 /nfs/dbraw/zinc/18/85/80/1072188580.db2.gz UTVIDDDXXHEAAY-AWEZNQCLSA-N 0 3 439.494 -0.375 20 5 IBBDHN NC(=O)C[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000588977776 1072188612 /nfs/dbraw/zinc/18/86/12/1072188612.db2.gz UTVIDDDXXHEAAY-CQSZACIVSA-N 0 3 439.494 -0.375 20 5 IBBDHN COCCN(C)CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611640673 1071101057 /nfs/dbraw/zinc/10/10/57/1071101057.db2.gz DVEFYMTVZCNZTL-HIFRSBDPSA-N 0 3 430.483 -0.587 20 5 IBBDHN COCCN(C)CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611640675 1071101091 /nfs/dbraw/zinc/10/10/91/1071101091.db2.gz DVEFYMTVZCNZTL-ZFWWWQNUSA-N 0 3 430.483 -0.587 20 5 IBBDHN CN(C)C[C@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611645194 1071119686 /nfs/dbraw/zinc/11/96/86/1071119686.db2.gz YEAMSESOKNQHMV-DZKIICNBSA-N 0 3 442.494 -0.492 20 5 IBBDHN CN(C)C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611645195 1071119504 /nfs/dbraw/zinc/11/95/04/1071119504.db2.gz YEAMSESOKNQHMV-FMKPAKJESA-N 0 3 442.494 -0.492 20 5 IBBDHN CN(C)C[C@@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611645196 1071104256 /nfs/dbraw/zinc/10/42/56/1071104256.db2.gz YEAMSESOKNQHMV-LZWOXQAQSA-N 0 3 442.494 -0.492 20 5 IBBDHN CN(C)C[C@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611645197 1071104090 /nfs/dbraw/zinc/10/40/90/1071104090.db2.gz YEAMSESOKNQHMV-YCPHGPKFSA-N 0 3 442.494 -0.492 20 5 IBBDHN CN(CC(=O)N1CC(CN2CCN(C)CC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001141387390 1073076643 /nfs/dbraw/zinc/07/66/43/1073076643.db2.gz LRKQBYUUIATSLX-UHFFFAOYSA-N 0 3 425.511 -0.079 20 5 IBBDHN CN1CCN(CC2CN(C(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC001141387589 1073076706 /nfs/dbraw/zinc/07/67/06/1073076706.db2.gz QKPWJYXAXMHFNC-UHFFFAOYSA-N 0 3 425.511 -0.031 20 5 IBBDHN CCN(CC)CC(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001144575102 1074075449 /nfs/dbraw/zinc/07/54/49/1074075449.db2.gz XEWGYCLZTOLYCN-UHFFFAOYSA-N 0 3 441.510 -0.114 20 5 IBBDHN CCOC(=O)C(C(=O)OCC)c1nc(N(C2CNC2)S(C)(=O)=O)ccc1[N+](=O)[O-] ZINC001166972016 1073326046 /nfs/dbraw/zinc/32/60/46/1073326046.db2.gz OGKMTMJXQMMAIG-UHFFFAOYSA-N 0 3 430.439 -0.063 20 5 IBBDHN CN1CCN(S(=O)(=O)c2ccc(N3CCN4C[C@H](O)C[C@H]4C3)c([N+](=O)[O-])c2)CC1 ZINC001186873326 1074307228 /nfs/dbraw/zinc/30/72/28/1074307228.db2.gz VYZLZOKYKVETNR-LSDHHAIUSA-N 0 3 425.511 -0.214 20 5 IBBDHN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N[C@@H]2Cc3ccc([N+](=O)[O-])cc3C2)[C@H]1O ZINC001254590703 1073587498 /nfs/dbraw/zinc/58/74/98/1073587498.db2.gz YYGGPQSLLNDGQV-MJVIWLADSA-N 0 3 427.421 -0.307 20 5 IBBDHN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N[C@H]2Cc3ccc([N+](=O)[O-])cc3C2)[C@H]1O ZINC001254590705 1073587671 /nfs/dbraw/zinc/58/76/71/1073587671.db2.gz YYGGPQSLLNDGQV-UQEONHLJSA-N 0 3 427.421 -0.307 20 5 IBBDHN NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)N[C@@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254600848 1073587803 /nfs/dbraw/zinc/58/78/03/1073587803.db2.gz VYHHTRCXINAVAI-MNEFBYGVSA-N 0 3 428.445 -0.069 20 5 IBBDHN NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)N[C@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254600849 1073587582 /nfs/dbraw/zinc/58/75/82/1073587582.db2.gz VYHHTRCXINAVAI-SNRMKQJTSA-N 0 3 428.445 -0.069 20 5 IBBDHN CN1CCN(CC2CN(C(=O)CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)CC1 ZINC001298437422 1073823086 /nfs/dbraw/zinc/82/30/86/1073823086.db2.gz FDKTZNLPTSGDRR-UHFFFAOYSA-N 0 3 425.511 -0.031 20 5 IBBDHN COCCN(C)CCN1C[C@@H](NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1=O ZINC001298849008 1073829631 /nfs/dbraw/zinc/82/96/31/1073829631.db2.gz YXZNKMNQNAAADL-AWEZNQCLSA-N 0 3 442.494 -0.093 20 5 IBBDHN COCCN(C)CCN1C[C@H](NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1=O ZINC001298849040 1073829717 /nfs/dbraw/zinc/82/97/17/1073829717.db2.gz YXZNKMNQNAAADL-CQSZACIVSA-N 0 3 442.494 -0.093 20 5 IBBDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001446553142 1074442664 /nfs/dbraw/zinc/44/26/64/1074442664.db2.gz IXLOYBOZJAJBNP-HNNXBMFYSA-N 0 3 439.494 -0.362 20 5 IBBDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001446553245 1074442731 /nfs/dbraw/zinc/44/27/31/1074442731.db2.gz IXLOYBOZJAJBNP-OAHLLOKOSA-N 0 3 439.494 -0.362 20 5 IBBDHN CN(C)CCN1CCN(C(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001452805313 1074464324 /nfs/dbraw/zinc/46/43/24/1074464324.db2.gz YDRMHBIPVVHZMF-UHFFFAOYSA-N 0 3 427.483 -0.504 20 5 IBBDHN CN(C)CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1=O ZINC001458467817 1074500626 /nfs/dbraw/zinc/50/06/26/1074500626.db2.gz QKDRAXMJONGJBH-UHFFFAOYSA-N 0 3 441.510 -0.174 20 5 IBBDHN COCCN(C)CCN1C[C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1=O ZINC001468670465 1074567532 /nfs/dbraw/zinc/56/75/32/1074567532.db2.gz MXKVYUKOBKCMCJ-CYBMUJFWSA-N 0 3 442.494 -0.093 20 5 IBBDHN COCCN(C)CCN1C[C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1=O ZINC001468670466 1074567468 /nfs/dbraw/zinc/56/74/68/1074567468.db2.gz MXKVYUKOBKCMCJ-ZDUSSCGKSA-N 0 3 442.494 -0.093 20 5 IBBDHN C[C@@H]1C(=O)N(CCN(C)C)CN1C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001469342125 1074574174 /nfs/dbraw/zinc/57/41/74/1074574174.db2.gz JPNHIMJCDOMPGR-CYBMUJFWSA-N 0 3 427.483 -0.206 20 5 IBBDHN C[C@H]1C(=O)N(CCN(C)C)CN1C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001469342130 1074574113 /nfs/dbraw/zinc/57/41/13/1074574113.db2.gz JPNHIMJCDOMPGR-ZDUSSCGKSA-N 0 3 427.483 -0.206 20 5 IBBDHN CN(C)CCN1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O ZINC001469771007 1074575830 /nfs/dbraw/zinc/57/58/30/1074575830.db2.gz CFBRCKUFDPMAPI-UHFFFAOYSA-N 0 3 427.483 -0.504 20 5 IBBDHN CNC(=O)[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001473567687 1074615544 /nfs/dbraw/zinc/61/55/44/1074615544.db2.gz VYHLVTXYCUEUFC-AWEZNQCLSA-N 0 3 439.494 -0.504 20 5 IBBDHN CNC(=O)[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001473567688 1074615580 /nfs/dbraw/zinc/61/55/80/1074615580.db2.gz VYHLVTXYCUEUFC-CQSZACIVSA-N 0 3 439.494 -0.504 20 5 IBBDHN