smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c2c3c(OC)cc(OC)c4c(=O)c(O)c(C[C@@H](C)O)c(c5c(C[C@@H](C)O)c(O)c(=O)c1c25)c43 ZINC000001651432 561678581 /nfs/dbraw/zinc/67/85/81/561678581.db2.gz HZWAGEBGVYHLIB-VXGBXAGGSA-N 0 0 550.560 3.188 1 5 KGBFRN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCN1CCN(CCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)CC1 ZINC000005760430 561698184 /nfs/dbraw/zinc/69/81/84/561698184.db2.gz XLXKZIUKDHYCMC-UHFFFAOYSA-N 0 0 622.594 3.319 1 5 KGBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005810210 561698356 /nfs/dbraw/zinc/69/83/56/561698356.db2.gz TXUFJZLSFLNLSU-LVEBQJTPSA-N 0 0 548.504 3.452 1 5 KGBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005810213 561698376 /nfs/dbraw/zinc/69/83/76/561698376.db2.gz TXUFJZLSFLNLSU-FUJBWUKOSA-N 0 0 548.504 3.452 1 5 KGBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005810238 561698365 /nfs/dbraw/zinc/69/83/65/561698365.db2.gz ONMYWKWYJMFRDS-LVEBQJTPSA-N 0 0 548.504 3.452 1 5 KGBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005810240 561698374 /nfs/dbraw/zinc/69/83/74/561698374.db2.gz ONMYWKWYJMFRDS-FUJBWUKOSA-N 0 0 548.504 3.452 1 5 KGBFRN COc1cc(=O)c2c(O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c(O)c(OC)c(c4c21)[C@H]([C@H](C)O)[C@H]3C(C)=O ZINC000006004182 561701187 /nfs/dbraw/zinc/70/11/87/561701187.db2.gz LYHBPDNBRGYMJU-OZUAJXCXSA-N 0 0 546.528 3.492 1 5 KGBFRN COc1cc(=O)c2c(O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c(O)c(OC)c(c4c21)[C@H]([C@@H](C)O)[C@H]3C(C)=O ZINC000006004185 561701124 /nfs/dbraw/zinc/70/11/24/561701124.db2.gz LYHBPDNBRGYMJU-FWGMWULZSA-N 0 0 546.528 3.492 1 5 KGBFRN COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 ZINC000008682165 561707356 /nfs/dbraw/zinc/70/73/56/561707356.db2.gz DNUCXTWXXVZMHB-FVEXOFTDSA-N 0 0 562.575 3.009 1 5 KGBFRN COC(=O)[C@@]1(C(C)=O)CC2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2Cc2ccccc2[C@@H]1C[N+](=O)[O-] ZINC000008860394 561708766 /nfs/dbraw/zinc/70/87/66/561708766.db2.gz YFVJXWOYRYOQQV-DGGNZXPXSA-N 0 0 516.550 3.494 1 5 KGBFRN COC(=O)[C@]1(C(C)=O)CC2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2Cc2ccccc2[C@@H]1C[N+](=O)[O-] ZINC000008860395 561708788 /nfs/dbraw/zinc/70/87/88/561708788.db2.gz YFVJXWOYRYOQQV-CYNDTETISA-N 0 0 516.550 3.494 1 5 KGBFRN CCCn1c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c(=O)n(CCC)c1=O ZINC000013559493 561719493 /nfs/dbraw/zinc/71/94/93/561719493.db2.gz HYYOGEHGCDIFER-UHFFFAOYSA-N 0 0 513.532 3.049 1 5 KGBFRN CCCn1c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c(=O)n(CCC)c1=O ZINC000013559498 561719494 /nfs/dbraw/zinc/71/94/94/561719494.db2.gz TUIFLQWBKZZQQW-UHFFFAOYSA-N 0 0 513.532 3.049 1 5 KGBFRN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(c2ccccc2)CC1)[C@H]1Cc2ccccc2CN1 ZINC000013582305 561720173 /nfs/dbraw/zinc/72/01/73/561720173.db2.gz HLDGGCOHIFITNC-KAYWLYCHSA-N 0 0 519.045 3.429 1 5 KGBFRN Cc1cc2nc(CO)[nH]c(=O)c2cc1CN(C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1 ZINC000013746447 561726750 /nfs/dbraw/zinc/72/67/50/561726750.db2.gz PRJMAAJAZJCJME-UHFFFAOYSA-N 0 0 505.506 3.338 1 5 KGBFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)nc2c(=O)n(CCC)c1=O ZINC000013806302 561731518 /nfs/dbraw/zinc/73/15/18/561731518.db2.gz KFCWOAWPHAAPIH-UHFFFAOYSA-N 0 0 506.519 3.299 1 5 KGBFRN COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C[C@@H](CO)O3)c(Cl)c2c1 ZINC000026165236 561769088 /nfs/dbraw/zinc/76/90/88/561769088.db2.gz WPOZWGIQCBBWTI-OXJNMPFZSA-N 0 0 547.977 3.044 1 5 KGBFRN CCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCC ZINC000026176618 561770939 /nfs/dbraw/zinc/77/09/39/561770939.db2.gz ZOQKSYLBDDVHFV-DHIUTWEWSA-N 0 0 691.716 3.178 1 5 KGBFRN CCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCC ZINC000026176623 561770951 /nfs/dbraw/zinc/77/09/51/561770951.db2.gz ZOQKSYLBDDVHFV-PKTZIBPZSA-N 0 0 691.716 3.178 1 5 KGBFRN CCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCC ZINC000026176629 561770924 /nfs/dbraw/zinc/77/09/24/561770924.db2.gz ZOQKSYLBDDVHFV-XZOQPEGZSA-N 0 0 691.716 3.178 1 5 KGBFRN CCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCC ZINC000026176635 561770906 /nfs/dbraw/zinc/77/09/06/561770906.db2.gz ZOQKSYLBDDVHFV-GOTSBHOMSA-N 0 0 691.716 3.178 1 5 KGBFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12 ZINC000026182804 561772027 /nfs/dbraw/zinc/77/20/27/561772027.db2.gz BIGMZQWNZNFNNB-VQFWCGETSA-N 0 0 583.645 3.048 1 5 KGBFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12 ZINC000026182809 561772075 /nfs/dbraw/zinc/77/20/75/561772075.db2.gz BIGMZQWNZNFNNB-WOEHHYBBSA-N 0 0 583.645 3.048 1 5 KGBFRN CCOC(=O)C(Cc1ccccc1[N+](=O)[O-])(C(=O)OCC)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000026185918 561772618 /nfs/dbraw/zinc/77/26/18/561772618.db2.gz KRXBLMOOYVCYBN-UHFFFAOYSA-N 0 0 503.983 3.474 1 5 KGBFRN CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 ZINC000026275061 561778032 /nfs/dbraw/zinc/77/80/32/561778032.db2.gz UQMPYAUGLXZWSM-DEOSSOPVSA-N 0 0 587.633 3.096 1 5 KGBFRN CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 ZINC000026275067 561778020 /nfs/dbraw/zinc/77/80/20/561778020.db2.gz UQMPYAUGLXZWSM-XMMPIXPASA-N 0 0 587.633 3.096 1 5 KGBFRN Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)NCCCC(=O)[O-])ccc1n2C ZINC000026281515 561779173 /nfs/dbraw/zinc/77/91/73/561779173.db2.gz TWJMYSXEXOOWLX-UHFFFAOYSA-N 0 0 505.575 3.433 1 5 KGBFRN O=C([O-])C1=C(C[N+]23CCC(CC2)CC3)CS[C@@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12 ZINC000026659308 561810026 /nfs/dbraw/zinc/81/00/26/561810026.db2.gz ORVLYAGFEGYGFL-QYFHAUOXSA-O 0 0 543.518 3.455 1 5 KGBFRN C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)[C@@H]2CC[C@H]1CC(=O)C2 ZINC000026670786 717114156 /nfs/dbraw/zinc/11/41/56/717114156.db2.gz AWKTVWBRXRXGHW-PGTHOBIVSA-O 0 0 571.528 3.165 1 5 KGBFRN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC[C@@H]1O[C@@H]1COc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000026718454 561814674 /nfs/dbraw/zinc/81/46/74/561814674.db2.gz ZREKTFWTSOVRRX-RCTAOEEJSA-N 0 0 557.600 3.376 1 5 KGBFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC[C@@H]1O[C@@H]1COc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000026718459 561814708 /nfs/dbraw/zinc/81/47/08/561814708.db2.gz ZREKTFWTSOVRRX-ROHNOIKCSA-N 0 0 557.600 3.376 1 5 KGBFRN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)OC[C@@H]1O[C@@H]1COc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000026718464 561814698 /nfs/dbraw/zinc/81/46/98/561814698.db2.gz ZREKTFWTSOVRRX-ZFFYZDHPSA-N 0 0 557.600 3.376 1 5 KGBFRN CC(C)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OC[C@@H]1O[C@@H]1COc1ccc([N+](=O)[O-])cc1 ZINC000026718468 561814697 /nfs/dbraw/zinc/81/46/97/561814697.db2.gz ZREKTFWTSOVRRX-WSOYEBOPSA-N 0 0 557.600 3.376 1 5 KGBFRN CC(C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)C ZINC000026815646 561820164 /nfs/dbraw/zinc/82/01/64/561820164.db2.gz JJQALORIVVJOJV-DHIUTWEWSA-N 0 0 691.716 3.175 1 5 KGBFRN CC(C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)C ZINC000026815649 561820145 /nfs/dbraw/zinc/82/01/45/561820145.db2.gz JJQALORIVVJOJV-PKTZIBPZSA-N 0 0 691.716 3.175 1 5 KGBFRN CC(C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)C ZINC000026815654 561820296 /nfs/dbraw/zinc/82/02/96/561820296.db2.gz JJQALORIVVJOJV-XZOQPEGZSA-N 0 0 691.716 3.175 1 5 KGBFRN CC(C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)C ZINC000026815659 561820297 /nfs/dbraw/zinc/82/02/97/561820297.db2.gz JJQALORIVVJOJV-GOTSBHOMSA-N 0 0 691.716 3.175 1 5 KGBFRN COc1c2c(c3c4c5c(c(OC)c(Br)c4c(=O)oc(=O)c3c1Br)OCO5)OCO2 ZINC000026823707 561821602 /nfs/dbraw/zinc/82/16/02/561821602.db2.gz VBZIRPRFNTUZEO-UHFFFAOYSA-N 0 0 530.077 3.306 1 5 KGBFRN C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000027207074 561846062 /nfs/dbraw/zinc/84/60/62/561846062.db2.gz QEWFISVUNRRCEN-KRWDZBQOSA-N 0 0 543.398 3.278 1 5 KGBFRN CCO[P@@](=O)(CNC(=O)[C@H](C)NC(C)=O)N1CCC[C@@H]1C(=O)N[C@H](CNc1ccc([N+](=O)[O-])cc1)Cc1ccccc1 ZINC000027306078 561849602 /nfs/dbraw/zinc/84/96/02/561849602.db2.gz FKDSRUFKQBOLMI-FPIIGVEGSA-N 0 0 602.629 3.027 1 5 KGBFRN CCO[P@](=O)(CNC(=O)[C@H](C)NC(C)=O)N1CCC[C@@H]1C(=O)N[C@H](CNc1ccc([N+](=O)[O-])cc1)Cc1ccccc1 ZINC000027306084 561849593 /nfs/dbraw/zinc/84/95/93/561849593.db2.gz FKDSRUFKQBOLMI-JCVAPMMKSA-N 0 0 602.629 3.027 1 5 KGBFRN COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)N2C(=O)NC(C)=C(C(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027546838 561866919 /nfs/dbraw/zinc/86/69/19/561866919.db2.gz QBCDWYYFGNYODX-DEOSSOPVSA-N 0 0 579.610 3.326 1 5 KGBFRN COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)N2C(=O)NC(C)=C(C(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027546844 561866934 /nfs/dbraw/zinc/86/69/34/561866934.db2.gz QBCDWYYFGNYODX-XMMPIXPASA-N 0 0 579.610 3.326 1 5 KGBFRN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027548271 561867334 /nfs/dbraw/zinc/86/73/34/561867334.db2.gz QORSFUXHRJFURF-XMMPIXPASA-N 0 0 572.569 3.308 1 5 KGBFRN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027548275 561867310 /nfs/dbraw/zinc/86/73/10/561867310.db2.gz QORSFUXHRJFURF-DEOSSOPVSA-N 0 0 572.569 3.308 1 5 KGBFRN O=C([O-])C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)c1cncc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000027563468 561871319 /nfs/dbraw/zinc/87/13/19/561871319.db2.gz QDBNJVOFTDUTIW-PXDATVDWSA-N 0 0 537.617 3.307 1 5 KGBFRN O=C([O-])C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)c1cncc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000027563470 561871359 /nfs/dbraw/zinc/87/13/59/561871359.db2.gz QDBNJVOFTDUTIW-BWKNWUBXSA-N 0 0 537.617 3.307 1 5 KGBFRN O=C([O-])C[C@@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)c1cncc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000027563473 561871411 /nfs/dbraw/zinc/87/14/11/561871411.db2.gz QDBNJVOFTDUTIW-SQJMNOBHSA-N 0 0 537.617 3.307 1 5 KGBFRN O=C([O-])C[C@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CC[NH2+]CC2)C1)c1cncc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000027563475 561871361 /nfs/dbraw/zinc/87/13/61/561871361.db2.gz QDBNJVOFTDUTIW-OFVILXPXSA-N 0 0 537.617 3.307 1 5 KGBFRN O=[N+]([O-])c1cn(CC(I)=C(I)I)cn1 ZINC000027635915 561874431 /nfs/dbraw/zinc/87/44/31/561874431.db2.gz VOPDGGMYXURMED-UHFFFAOYSA-N 0 0 530.829 3.265 1 5 KGBFRN O=[N+]([O-])c1nccn1CC(I)=C(I)I ZINC000027642474 561875465 /nfs/dbraw/zinc/87/54/65/561875465.db2.gz VNDGTBBFLWZIPA-UHFFFAOYSA-N 0 0 530.829 3.265 1 5 KGBFRN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)[C@H]1Cc2ccccc2CN1 ZINC000027880421 561889043 /nfs/dbraw/zinc/88/90/43/561889043.db2.gz QOUBFLWPVOUBIQ-JWQCQUIFSA-N 0 0 548.043 3.339 1 5 KGBFRN O=c1c2ccc3c4ccc5c(=O)n(CCCN6CCOCC6)c(=O)c6ccc(c7ccc(c(=O)n1CCCN1CCOCC1)c2c37)c4c56 ZINC000028126531 561904990 /nfs/dbraw/zinc/90/49/90/561904990.db2.gz CULAZNNOUPDNAQ-UHFFFAOYSA-N 0 0 644.728 3.408 1 5 KGBFRN CCN(CC)C(=O)c1cc(OC[C@@H]2CO2)c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc12 ZINC000028226623 561908186 /nfs/dbraw/zinc/90/81/86/561908186.db2.gz QMPZWFVWPQELRZ-INIZCTEOSA-N 0 0 510.591 3.233 1 5 KGBFRN CCN(CC)C(=O)c1cc(OC[C@H]2CO2)c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc12 ZINC000028226626 561908222 /nfs/dbraw/zinc/90/82/22/561908222.db2.gz QMPZWFVWPQELRZ-MRXNPFEDSA-N 0 0 510.591 3.233 1 5 KGBFRN CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000028342365 561914344 /nfs/dbraw/zinc/91/43/44/561914344.db2.gz RZUATXWQPSNUIZ-IQANXLHVSA-N 0 0 517.630 3.057 1 5 KGBFRN NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000028355437 561916181 /nfs/dbraw/zinc/91/61/81/561916181.db2.gz HFVMFXRCNFZKMJ-ZEQRLZLVSA-N 0 0 536.610 3.258 1 5 KGBFRN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(c2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1 ZINC000028361527 561916875 /nfs/dbraw/zinc/91/68/75/561916875.db2.gz HLDGGCOHIFITNC-RRPNLBNLSA-N 0 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O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(=O)N2COC[C@@H]2Cc2ccccc2)cc([N+](=O)[O-])c1 ZINC000084668772 562747752 /nfs/dbraw/zinc/74/77/52/562747752.db2.gz FONMHICJSJUPHQ-CHQNGUEUSA-N 0 0 676.690 3.157 1 5 KGBFRN CCCCn1cc(C(=O)NCc2ccc(OC)c([N+](=O)[O-])c2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 ZINC000084670261 562748247 /nfs/dbraw/zinc/74/82/47/562748247.db2.gz PMAYJDQXLNCRRK-UHFFFAOYSA-N 0 0 553.591 3.489 1 5 KGBFRN CCCCn1cc(C(=O)NCc2ccc([N+](=O)[O-])cc2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 ZINC000084670263 562748250 /nfs/dbraw/zinc/74/82/50/562748250.db2.gz BLARTFKLCGQVGN-UHFFFAOYSA-N 0 0 523.565 3.481 1 5 KGBFRN Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OC(=O)CSC(=S)N2CCCC2)CC1 ZINC000084724444 562751186 /nfs/dbraw/zinc/75/11/86/562751186.db2.gz AHWUBLGPFXFLAM-UHFFFAOYSA-N 0 0 517.724 3.239 1 5 KGBFRN CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1 ZINC000084759198 562752797 /nfs/dbraw/zinc/75/27/97/562752797.db2.gz 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Cc1nc(N2CCCC2)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 ZINC000473099273 562898015 /nfs/dbraw/zinc/89/80/15/562898015.db2.gz GLSUSIOAGLEIOF-AEFFLSMTSA-N 0 0 618.066 3.070 1 5 KGBFRN Cc1nc(N2CCCC2)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 ZINC000473099316 562898026 /nfs/dbraw/zinc/89/80/26/562898026.db2.gz GLSUSIOAGLEIOF-FUHWJXTLSA-N 0 0 618.066 3.070 1 5 KGBFRN Cc1cn([C@H]2C[C@H](N3C(=O)CS[C@@H]3c3c4ccccc4cc4ccccc43)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000473135999 562900900 /nfs/dbraw/zinc/90/09/00/562900900.db2.gz MOBVOUAMFGCJJQ-DCDYHQBJSA-N 0 0 503.580 3.486 1 5 KGBFRN Cc1cn([C@H]2C[C@H](N3C(=O)CS[C@H]3c3c4ccccc4cc4ccccc43)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000473136000 562900912 /nfs/dbraw/zinc/90/09/12/562900912.db2.gz MOBVOUAMFGCJJQ-PLVHLFARSA-N 0 0 503.580 3.486 1 5 KGBFRN O=C(N[C@@H](CCc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1)OCc1ccc([N+](=O)[O-])cc1 ZINC000473154458 562902174 /nfs/dbraw/zinc/90/21/74/562902174.db2.gz HSJSCKVJOULSOX-SLFFLAALSA-N 0 0 531.363 3.388 1 5 KGBFRN NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1 ZINC000473179085 562903323 /nfs/dbraw/zinc/90/33/23/562903323.db2.gz JSUIYBNOOSGNKO-UHFFFAOYSA-N 0 0 514.527 3.361 1 5 KGBFRN Cc1nc2cc(C)ccn2c1C(=O)NCCC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 ZINC000653743734 562910255 /nfs/dbraw/zinc/91/02/55/562910255.db2.gz DOHGXPNKRUQJJR-UHFFFAOYSA-N 0 0 603.583 3.317 1 5 KGBFRN O=C(c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)N1CCN(C(=O)c2coc3ccccc3c2=O)CC1 ZINC000653784860 562912280 /nfs/dbraw/zinc/91/22/80/562912280.db2.gz UQOJNCHXJJXUKI-UHFFFAOYSA-N 0 0 586.582 3.491 1 5 KGBFRN C[C@]1(COc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000653787789 562912497 /nfs/dbraw/zinc/91/24/97/562912497.db2.gz YYMSSUFCPHRTPD-HSZRJFAPSA-N 0 0 533.994 3.186 1 5 KGBFRN O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)NC1CCCCC1 ZINC000653796658 562913196 /nfs/dbraw/zinc/91/31/96/562913196.db2.gz QLVUSCRKGNLECE-LEQVUBRHSA-N 0 0 510.503 3.307 1 5 KGBFRN Cc1c(OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3oc12 ZINC000653813315 562913947 /nfs/dbraw/zinc/91/39/47/562913947.db2.gz RCGLJHWYMNEPOI-FGYAAKKASA-N 0 0 552.624 3.284 1 5 KGBFRN Cc1c(OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@H](C)O[C@@H](C)C4)cc3oc12 ZINC000653813317 562913961 /nfs/dbraw/zinc/91/39/61/562913961.db2.gz RCGLJHWYMNEPOI-LWYYNNOASA-N 0 0 552.624 3.284 1 5 KGBFRN Cc1c(OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@@H](C)O[C@H](C)C4)cc3oc12 ZINC000653813320 562913935 /nfs/dbraw/zinc/91/39/35/562913935.db2.gz RCGLJHWYMNEPOI-WTGUMLROSA-N 0 0 552.624 3.284 1 5 KGBFRN Cc1c(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3oc12 ZINC000653813323 562913938 /nfs/dbraw/zinc/91/39/38/562913938.db2.gz RCGLJHWYMNEPOI-YRPNKDGESA-N 0 0 552.624 3.284 1 5 KGBFRN O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000653816497 562913978 /nfs/dbraw/zinc/91/39/78/562913978.db2.gz VWAWQUXVWDJVBL-UHFFFAOYSA-N 0 0 530.472 3.460 1 5 KGBFRN CN(c1ccc(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000003255221 561681693 /nfs/dbraw/zinc/68/16/93/561681693.db2.gz VMBVYWMLUXVYAY-UHFFFAOYSA-N 0 0 517.491 3.120 3 5 KGBFRN CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478566 561714827 /nfs/dbraw/zinc/71/48/27/561714827.db2.gz WRLDUBIBHZVTPB-WNCULLNHSA-N 0 0 521.574 3.306 3 5 KGBFRN CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478568 561714817 /nfs/dbraw/zinc/71/48/17/561714817.db2.gz WRLDUBIBHZVTPB-HOFKKMOUSA-N 0 0 521.574 3.306 3 5 KGBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 ZINC000015937476 561753453 /nfs/dbraw/zinc/75/34/53/561753453.db2.gz LBHVYPVROHZZIC-XMMPIXPASA-N 0 0 517.586 3.448 3 5 KGBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 ZINC000015937477 561753431 /nfs/dbraw/zinc/75/34/31/561753431.db2.gz LBHVYPVROHZZIC-DEOSSOPVSA-N 0 0 517.586 3.448 3 5 KGBFRN COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCCOc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000015937561 561753477 /nfs/dbraw/zinc/75/34/77/561753477.db2.gz IDXSZAAFALLCIN-QFIPXVFZSA-N 0 0 508.531 3.449 3 5 KGBFRN COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCCOc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000015937562 561753487 /nfs/dbraw/zinc/75/34/87/561753487.db2.gz IDXSZAAFALLCIN-JOCHJYFZSA-N 0 0 508.531 3.449 3 5 KGBFRN CCCCCC(=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 ZINC000017307201 561754794 /nfs/dbraw/zinc/75/47/94/561754794.db2.gz ITIZQYQQRIOPHT-BKMJKUGQSA-N 0 0 552.544 3.285 3 5 KGBFRN CCCCCC(=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 ZINC000017307204 561754789 /nfs/dbraw/zinc/75/47/89/561754789.db2.gz ITIZQYQQRIOPHT-NVQXNPDNSA-N 0 0 552.544 3.285 3 5 KGBFRN NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000017307257 561754889 /nfs/dbraw/zinc/75/48/89/561754889.db2.gz ZCKWVSYCWHMJGF-VAVYLYDRSA-N 0 0 592.008 3.458 3 5 KGBFRN NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000017307260 561754867 /nfs/dbraw/zinc/75/48/67/561754867.db2.gz ZCKWVSYCWHMJGF-IRPSRAIASA-N 0 0 592.008 3.458 3 5 KGBFRN C/C=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-])c2C)C3)c1 ZINC000017307425 561754967 /nfs/dbraw/zinc/75/49/67/561754967.db2.gz UMCJPPCMHPGGGA-YKJSIPECSA-N 0 0 562.539 3.145 3 5 KGBFRN C/C=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-])c2C)C3)c1 ZINC000017307428 561754962 /nfs/dbraw/zinc/75/49/62/561754962.db2.gz UMCJPPCMHPGGGA-SWVGHVHJSA-N 0 0 562.539 3.145 3 5 KGBFRN O=C(Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000095571071 562768747 /nfs/dbraw/zinc/76/87/47/562768747.db2.gz QHXNCFDSQBXGKR-UHFFFAOYSA-N 0 0 635.699 3.288 3 5 KGBFRN