smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCCCN1CC[NH+](CCO)CC1)c1cc(O)cc([N+](=O)[O-])c1 ZINC000477104673 489943267 /nfs/dbraw/zinc/94/32/67/489943267.db2.gz ZGKPDIVGGBYIJR-UHFFFAOYSA-N -1 2 366.418 0.420 20 5 FCBDLM CS(=O)(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC000436941005 490017083 /nfs/dbraw/zinc/01/70/83/490017083.db2.gz ZGAMFNKELNIQIO-NWDGAFQWSA-N -1 2 357.388 0.891 20 5 FCBDLM CS(=O)(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC000436941007 490017236 /nfs/dbraw/zinc/01/72/36/490017236.db2.gz ZGAMFNKELNIQIO-VXGBXAGGSA-N -1 2 357.388 0.891 20 5 FCBDLM Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ncn(CC(=O)[O-])n2)c1C ZINC000832905476 600987162 /nfs/dbraw/zinc/98/71/62/600987162.db2.gz ODWOTVAJFPPRPY-UHFFFAOYSA-N -1 2 355.332 0.689 20 5 FCBDLM Cc1ccc(C)c(S(=O)(=O)NCC[NH+]2CCC(O)CC2)c1[N+](=O)[O-] ZINC000295377488 214294890 /nfs/dbraw/zinc/29/48/90/214294890.db2.gz QHCKEADMZPLRSN-UHFFFAOYSA-N -1 2 357.432 0.947 20 5 FCBDLM CN(C)c1ncc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)cn1 ZINC000443459887 248326311 /nfs/dbraw/zinc/32/63/11/248326311.db2.gz HUTPOVDQUTWSAG-UHFFFAOYSA-N -1 2 367.343 0.950 20 5 FCBDLM COC(=O)Cn1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)n1 ZINC000499288155 250723008 /nfs/dbraw/zinc/72/30/08/250723008.db2.gz ULERGYHAPQLKDM-UHFFFAOYSA-N -1 2 370.343 0.779 20 5 FCBDLM Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@H](CC(=O)[O-])C(F)(F)F)n1 ZINC000600654593 491871874 /nfs/dbraw/zinc/87/18/74/491871874.db2.gz AJIOFXAXJGCQHN-YFKPBYRVSA-N -1 2 360.270 0.260 20 5 FCBDLM CN(C)C(=O)Cn1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)n1 ZINC000509570986 490440058 /nfs/dbraw/zinc/44/00/58/490440058.db2.gz RFICVMRNKYDENX-UHFFFAOYSA-N -1 2 369.359 0.386 20 5 FCBDLM COc1nn(C)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000473471299 250230764 /nfs/dbraw/zinc/23/07/64/250230764.db2.gz NSCWIRMLJRXKPW-UHFFFAOYSA-N -1 2 356.316 0.836 20 5 FCBDLM CC(C)[C@H](C(=O)[O-])N1CC[C@@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C1=O ZINC000569763896 491189754 /nfs/dbraw/zinc/18/97/54/491189754.db2.gz MWMOGFJKHDCGQN-ZWNOBZJWSA-N -1 2 365.342 0.740 20 5 FCBDLM CC(C)[C@H](C(=O)[O-])N1CC[C@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C1=O ZINC000569763894 491189919 /nfs/dbraw/zinc/18/99/19/491189919.db2.gz MWMOGFJKHDCGQN-GXFFZTMASA-N -1 2 365.342 0.740 20 5 FCBDLM CNC(=O)Cn1nc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1C ZINC000504281465 490793512 /nfs/dbraw/zinc/79/35/12/490793512.db2.gz YYEGEUYMSYFHOA-UHFFFAOYSA-N -1 2 369.359 0.352 20 5 FCBDLM Cc1c([C@@H](NS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C(=O)[O-])cnn1C ZINC000530541184 490911915 /nfs/dbraw/zinc/91/19/15/490911915.db2.gz KKHSDQJVSYSQPE-LLVKDONJSA-N -1 2 372.334 0.880 20 5 FCBDLM Cc1cc(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCN2C)c(F)cc1[N+](=O)[O-] ZINC000590591798 491780445 /nfs/dbraw/zinc/78/04/45/491780445.db2.gz XXFMTVVNIYYPBH-LLVKDONJSA-N -1 2 360.411 0.566 20 5 FCBDLM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ncn(CC(=O)[O-])n1 ZINC000832481357 600987131 /nfs/dbraw/zinc/98/71/31/600987131.db2.gz CPDKRNQMMGQLTP-UHFFFAOYSA-N -1 2 357.304 0.080 20 5 FCBDLM O=[N+]([O-])c1c(O)cccc1O[C@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001225619660 857051156 /nfs/dbraw/zinc/05/11/56/857051156.db2.gz GRFOIPWQZFQPJD-SNVBAGLBSA-N -1 2 362.360 0.268 20 5 FCBDLM COc1nn(C)cc1NS(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000473492343 250232923 /nfs/dbraw/zinc/23/29/23/250232923.db2.gz YPWBAHQGTFMOOY-UHFFFAOYSA-N -1 2 356.316 0.836 20 5 FCBDLM CS(=O)(=O)CCS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC000274926049 488744329 /nfs/dbraw/zinc/74/43/29/488744329.db2.gz NWCLYVJWBLBONJ-UHFFFAOYSA-N -1 2 352.346 0.079 20 5 FCBDLM CS(=O)(=O)[N-]c1nnc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])s1 ZINC000469571466 489712874 /nfs/dbraw/zinc/71/28/74/489712874.db2.gz WDLRVDFKYOHENG-UHFFFAOYSA-N -1 2 359.345 0.776 20 5 FCBDLM CS(=O)(=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC000436941004 490017061 /nfs/dbraw/zinc/01/70/61/490017061.db2.gz ZGAMFNKELNIQIO-NEPJUHHUSA-N -1 2 357.388 0.891 20 5 FCBDLM Cc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2ncn(CC(=O)[O-])n2)cc1C ZINC000832904982 600986796 /nfs/dbraw/zinc/98/67/96/600986796.db2.gz KXMDLSJATJTSJZ-UHFFFAOYSA-N -1 2 355.332 0.689 20 5 FCBDLM COc1cc(S(=O)(=O)Nc2ncn(CC(=O)[O-])n2)ccc1[N+](=O)[O-] ZINC000832097780 602304212 /nfs/dbraw/zinc/30/42/12/602304212.db2.gz LSWBFAYTFBQDJY-UHFFFAOYSA-N -1 2 357.304 0.080 20 5 FCBDLM COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000105572886 208201340 /nfs/dbraw/zinc/20/13/40/208201340.db2.gz SXRDQBSEVRYZRF-UHFFFAOYSA-N -1 2 359.404 0.604 20 5 FCBDLM O=C(Nc1ccn(CCN2CCOCC2)n1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000436968649 490016995 /nfs/dbraw/zinc/01/69/95/490016995.db2.gz UYAKVHUHRXWXRX-UHFFFAOYSA-N -1 2 361.358 1.081 20 5 FCBDLM COc1cc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])ccc1[N+](=O)[O-] ZINC000536993718 490632602 /nfs/dbraw/zinc/63/26/02/490632602.db2.gz HEBLUNOVNVKDGQ-UHFFFAOYSA-N -1 2 356.316 0.836 20 5 FCBDLM O=[N+]([O-])c1c(O)cccc1O[C@@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001225619659 857051374 /nfs/dbraw/zinc/05/13/74/857051374.db2.gz GRFOIPWQZFQPJD-JTQLQIEISA-N -1 2 362.360 0.268 20 5 FCBDLM COCCn1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)n1 ZINC000471128201 250090911 /nfs/dbraw/zinc/09/09/11/250090911.db2.gz AVJLQDOMYMCPRB-UHFFFAOYSA-N -1 2 370.343 0.937 20 5 FCBDLM COCCn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cn1 ZINC000432192004 489833154 /nfs/dbraw/zinc/83/31/54/489833154.db2.gz LNDPPSKJUJHIHZ-UHFFFAOYSA-N -1 2 370.343 0.937 20 5 FCBDLM O=C(Cn1[nH]cc2c(=O)ncnc1-2)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000758469373 667760885 /nfs/dbraw/zinc/76/08/85/667760885.db2.gz PXEYXMOLMQPNJI-UHFFFAOYSA-N -1 2 364.705 0.977 20 5 FCBDLM COc1ccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000538742386 490747317 /nfs/dbraw/zinc/74/73/17/490747317.db2.gz LHEKWCVZALWGGL-UHFFFAOYSA-N -1 2 356.316 0.836 20 5 FCBDLM CCOC(=O)c1ncc([N-]S(=O)(=O)c2cn(CC)nc2[N+](=O)[O-])[nH]1 ZINC000585730903 491724421 /nfs/dbraw/zinc/72/44/21/491724421.db2.gz OTEDWLRPOGBPNB-UHFFFAOYSA-N -1 2 358.336 0.512 20 5 FCBDLM CS(=O)(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC000436941006 490017557 /nfs/dbraw/zinc/01/75/57/490017557.db2.gz ZGAMFNKELNIQIO-RYUDHWBXSA-N -1 2 357.388 0.891 20 5 FCBDLM COc1c(F)cc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])cc1[N+](=O)[O-] ZINC000547955589 490395725 /nfs/dbraw/zinc/39/57/25/490395725.db2.gz FQMKCMPCSVEGPH-UHFFFAOYSA-N -1 2 374.306 0.975 20 5 FCBDLM O=C([O-])c1ccc(S(=O)(=O)Nc2nc3ncccn3n2)c([N+](=O)[O-])c1 ZINC000740186703 600245130 /nfs/dbraw/zinc/24/51/30/600245130.db2.gz PBHPWJADAPOSTA-UHFFFAOYSA-N -1 2 364.299 0.532 20 5 FCBDLM Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@H](CCC(=O)[O-])C(F)(F)F)n1 ZINC000600654722 491871962 /nfs/dbraw/zinc/87/19/62/491871962.db2.gz CDNMIDYOPBGWFC-LURJTMIESA-N -1 2 374.297 0.650 20 5 FCBDLM Cn1ccc([C@H](NS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C(=O)[O-])n1 ZINC001608126656 1288776032 /nfs/dbraw/zinc/77/60/32/1288776032.db2.gz MYRXWEQKFYMPTJ-JTQLQIEISA-N -1 2 358.307 0.572 20 5 FCBDLM Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@@H](CCC(=O)[O-])C(F)(F)F)n1 ZINC000600654723 491872180 /nfs/dbraw/zinc/87/21/80/491872180.db2.gz CDNMIDYOPBGWFC-ZCFIWIBFSA-N -1 2 374.297 0.650 20 5 FCBDLM O=C([O-])c1cc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)cc([N+](=O)[O-])c1 ZINC000739356153 600188212 /nfs/dbraw/zinc/18/82/12/600188212.db2.gz YMAXIZOSZWUNFE-UHFFFAOYSA-N -1 2 358.270 0.316 20 5 FCBDLM Cc1cc2nc3nc(=O)[nH]c(OC(=O)[C@H](O)CC(=O)[O-])c3nc2cc1C ZINC001228683797 1225944396 /nfs/dbraw/zinc/94/43/96/1225944396.db2.gz CUXBVCVKFMSALQ-SNVBAGLBSA-N -1 2 358.310 0.636 20 5 FCBDLM O=C([O-])CN1CCCC[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2O)C1=O ZINC001595095557 951809869 /nfs/dbraw/zinc/80/98/69/951809869.db2.gz GJIBEHRAUPNPBT-NSHDSACASA-N -1 2 351.315 0.496 20 5 FCBDLM O=C([O-])CN1CCCC[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2O)C1=O ZINC001595095556 951810455 /nfs/dbraw/zinc/81/04/55/951810455.db2.gz GJIBEHRAUPNPBT-LLVKDONJSA-N -1 2 351.315 0.496 20 5 FCBDLM Cn1cc([C@H](NS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C(=O)[O-])cn1 ZINC000326848965 488916869 /nfs/dbraw/zinc/91/68/69/488916869.db2.gz NJCFQWVRGGIPNE-JTQLQIEISA-N -1 2 358.307 0.572 20 5 FCBDLM CS(=O)(=O)Nc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2[O-])s1 ZINC000436910669 490016658 /nfs/dbraw/zinc/01/66/58/490016658.db2.gz QWTQHLABWCVVSP-UHFFFAOYSA-N -1 2 359.345 0.776 20 5 FCBDLM Cc1c([C@H](NS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C(=O)[O-])cnn1C ZINC000530541185 490912074 /nfs/dbraw/zinc/91/20/74/490912074.db2.gz KKHSDQJVSYSQPE-NSHDSACASA-N -1 2 372.334 0.880 20 5 FCBDLM Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)Nc1ncn(CC(=O)[O-])n1 ZINC000832905757 601473209 /nfs/dbraw/zinc/47/32/09/601473209.db2.gz TZRUYZDLFUXCBO-UHFFFAOYSA-N -1 2 355.332 0.689 20 5 FCBDLM O=C([O-])CN(CCN1CCOCC1)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC001602054654 1286912734 /nfs/dbraw/zinc/91/27/34/1286912734.db2.gz MPXPUXGVOBHUQB-UHFFFAOYSA-N -1 2 353.331 0.159 20 5 FCBDLM Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCC[C@@H](CC(=O)[O-])C(F)(F)F)n1 ZINC000600658508 491873025 /nfs/dbraw/zinc/87/30/25/491873025.db2.gz NIZUVQQUDIIQRE-LURJTMIESA-N -1 2 374.297 0.650 20 5 FCBDLM Cn1ccc([C@@H](NS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C(=O)[O-])n1 ZINC001608126658 1288775548 /nfs/dbraw/zinc/77/55/48/1288775548.db2.gz MYRXWEQKFYMPTJ-SNVBAGLBSA-N -1 2 358.307 0.572 20 5 FCBDLM CC[C@@H](C)NC(=O)CN1CCN(C(=O)c2ccc([O-])c([N+](=O)[O-])c2)CC1 ZINC000436942025 490017461 /nfs/dbraw/zinc/01/74/61/490017461.db2.gz SVXRRPGHSKVGHD-GFCCVEGCSA-N -1 2 364.402 0.973 20 5 FCBDLM Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCC[C@H](CC(=O)[O-])C(F)(F)F)n1 ZINC000600658516 491872860 /nfs/dbraw/zinc/87/28/60/491872860.db2.gz NIZUVQQUDIIQRE-ZCFIWIBFSA-N -1 2 374.297 0.650 20 5 FCBDLM CS(=O)(=O)[N-]c1nnc(NC(=O)c2cccc(O)c2[N+](=O)[O-])s1 ZINC000537207806 490660481 /nfs/dbraw/zinc/66/04/81/490660481.db2.gz JNTZPDPULPEEOY-UHFFFAOYSA-N -1 2 359.345 0.776 20 5 FCBDLM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ncn(CC(=O)[O-])n1 ZINC000832097742 600988322 /nfs/dbraw/zinc/98/83/22/600988322.db2.gz KOWRRYUUPDYYEY-UHFFFAOYSA-N -1 2 357.304 0.080 20 5 FCBDLM Cc1cc2nc3nc(=O)[nH]c(OC(=O)[C@@H](O)CC(=O)[O-])c3nc2cc1C ZINC001228683795 1225943309 /nfs/dbraw/zinc/94/33/09/1225943309.db2.gz CUXBVCVKFMSALQ-JTQLQIEISA-N -1 2 358.310 0.636 20 5 FCBDLM CN(C)c1ncc(NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cn1 ZINC000443470956 248326234 /nfs/dbraw/zinc/32/62/34/248326234.db2.gz XPCVMHKBHCSLME-UHFFFAOYSA-N -1 2 367.343 0.950 20 5 FCBDLM COCCn1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2C(=O)[O-])cn1 ZINC000573038867 491408934 /nfs/dbraw/zinc/40/89/34/491408934.db2.gz KXWNJGOCTDOUQG-UHFFFAOYSA-N -1 2 370.343 0.937 20 5 FCBDLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(CCO)c2)ccc1[N+](=O)[O-] ZINC000610754393 492261233 /nfs/dbraw/zinc/26/12/33/492261233.db2.gz KNIACWVJBSDOOQ-UHFFFAOYSA-N -1 2 356.316 0.283 20 5 FCBDLM COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2C)nn1C ZINC000548478075 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