smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N+](=O)[O-])cc(C)c1[N-]S(C)(=O)=O ZINC000004606541 178270029 /nfs/dbraw/zinc/27/00/29/178270029.db2.gz GKQOHMCDLAKXQD-UHFFFAOYSA-N -1 3 244.272 1.583 50 5 BDBAHM COC(=O)c1[n-]nc2ccc([N+](=O)[O-])cc21 ZINC000035567207 358000574 /nfs/dbraw/zinc/00/05/74/358000574.db2.gz TUUGVBZYZYAHPC-UHFFFAOYSA-N -1 3 221.172 1.258 50 5 BDBAHM COC(=O)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000035567207 358000576 /nfs/dbraw/zinc/00/05/76/358000576.db2.gz TUUGVBZYZYAHPC-UHFFFAOYSA-N -1 3 221.172 1.258 50 5 BDBAHM O=C([N-]c1nccs1)c1ccc([N+](=O)[O-])o1 ZINC000000342225 384081431 /nfs/dbraw/zinc/08/14/31/384081431.db2.gz NKZNKSNTMONKKG-UHFFFAOYSA-N -1 3 239.212 1.897 50 5 BDBAHM Cc1cc([N+](=O)[O-])ccc1[N-]S(C)(=O)=O ZINC000004548498 178272266 /nfs/dbraw/zinc/27/22/66/178272266.db2.gz AIQHVXHIXVZPIN-UHFFFAOYSA-N -1 3 230.245 1.275 50 5 BDBAHM Cc1c([N-]S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000005681243 346626643 /nfs/dbraw/zinc/62/66/43/346626643.db2.gz OHZBGISMJMXTFS-UHFFFAOYSA-N -1 3 230.245 1.275 50 5 BDBAHM Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1[O-] ZINC000035636319 358008979 /nfs/dbraw/zinc/00/89/79/358008979.db2.gz FKHIQXACMFXULG-UHFFFAOYSA-N -1 3 222.122 1.901 50 5 in-vitro BDBAHM O=[N+]([O-])c1ccccc1-c1n[nH]c(=S)[n-]1 ZINC000006863826 361032295 /nfs/dbraw/zinc/03/22/95/361032295.db2.gz GEUANHNCWBKHCO-UHFFFAOYSA-N -1 3 222.229 1.669 50 5 BDBAHM O=[N+]([O-])c1cc2n[n-]cc2c([N+](=O)[O-])c1 ZINC000004086015 386754084 /nfs/dbraw/zinc/75/40/84/386754084.db2.gz XDUJSJUGOHAQFZ-UHFFFAOYSA-N -1 3 208.133 1.379 50 5 BDBAHM CC[N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-] ZINC000035322459 387281587 /nfs/dbraw/zinc/28/15/87/387281587.db2.gz COOGXBRUUZBDDU-UHFFFAOYSA-N -1 3 244.272 1.201 50 5 BDBAHM O=[N+]([O-])c1cccc(-c2n[nH]c(=S)[n-]2)c1 ZINC000002479848 371554876 /nfs/dbraw/zinc/55/48/76/371554876.db2.gz HCOKKYWOAPKADT-UHFFFAOYSA-N -1 3 222.229 1.669 50 5 BDBAHM O=[N+]([O-])c1cc([O-])ccc1NCCCO ZINC000022002152 343870360 /nfs/dbraw/zinc/87/03/60/343870360.db2.gz VTXBLQLZQLHDIL-UHFFFAOYSA-N -1 3 212.205 1.095 50 5 BDBAHM O=c1[nH]nc2c3cc([N+](=O)[O-])ccc3[n-]cc1-2 ZINC000026463195 357131730 /nfs/dbraw/zinc/13/17/30/357131730.db2.gz SDGVKELLWZAWNS-UHFFFAOYSA-N -1 3 230.183 1.725 50 5 BDBAHM CCS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C ZINC000005923801 256779698 /nfs/dbraw/zinc/77/96/98/256779698.db2.gz BYETUEKWASFECB-UHFFFAOYSA-N -1 3 244.272 1.665 50 5 BDBAHM Cn1ccc([N-]c2ccc([N+](=O)[O-])cn2)n1 ZINC000082413878 487612738 /nfs/dbraw/zinc/61/27/38/487612738.db2.gz JHGHELSRQFTWEP-UHFFFAOYSA-N -1 3 219.204 1.467 50 5 BDBAHM CCS(=O)(=O)[N-]c1ccc(C)c([N+](=O)[O-])c1 ZINC000000476195 346273171 /nfs/dbraw/zinc/27/31/71/346273171.db2.gz IFXZPFANGGCBEG-UHFFFAOYSA-N -1 3 244.272 1.665 50 5 BDBAHM CO[N-]C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004317431 372201944 /nfs/dbraw/zinc/20/19/44/372201944.db2.gz QPBOEKIIFJJVDJ-UHFFFAOYSA-N -1 3 211.177 1.278 50 5 BDBAHM CCO[N-]C(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000022874493 384248481 /nfs/dbraw/zinc/24/84/81/384248481.db2.gz AOCNTJLKQDPXNU-UHFFFAOYSA-N -1 3 244.634 1.930 50 5 BDBAHM O=C1[N-]c2c(cc([N+](=O)[O-])cc2Cl)C1=O ZINC000019268889 385176931 /nfs/dbraw/zinc/17/69/31/385176931.db2.gz OWORJQGXJBTLLK-UHFFFAOYSA-N -1 3 226.575 1.383 50 5 BDBAHM COC(=O)c1cc([O-])cc([N+](=O)[O-])c1C ZINC000079006879 388687703 /nfs/dbraw/zinc/68/77/03/388687703.db2.gz FDEBUJNUWWJENQ-UHFFFAOYSA-N -1 3 211.173 1.395 50 5 BDBAHM CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F ZINC000037064474 712532881 /nfs/dbraw/zinc/53/28/81/712532881.db2.gz RYLZLMQAPRFIML-UHFFFAOYSA-N -1 3 248.235 1.032 50 5 BDBAHM CCS(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1 ZINC000000245265 170621025 /nfs/dbraw/zinc/62/10/25/170621025.db2.gz SNHZVVWGMFAXGE-UHFFFAOYSA-N -1 3 230.245 1.356 50 5 BDBAHM CC(=N)c1c([O-])c2cc([N+](=O)[O-])ccc2oc1=O ZINC000004130777 372150249 /nfs/dbraw/zinc/15/02/49/372150249.db2.gz ZHAYSTCRNULHMW-UHFFFAOYSA-N -1 3 248.194 1.795 50 5 biogenic BDBAHM O=C1N=NC(c2cccc([N+](=O)[O-])c2)[N-]1 ZINC000001647263 357052676 /nfs/dbraw/zinc/05/26/76/357052676.db2.gz GWBITECELKZDFX-UHFFFAOYSA-N -1 3 206.161 1.086 50 5 BDBAHM O=[N+]([O-])c1cccc(Nc2nc([O-])cs2)c1 ZINC000018191645 369955604 /nfs/dbraw/zinc/95/56/04/369955604.db2.gz ZOGUWKDWVNVDOL-UHFFFAOYSA-N -1 3 237.240 1.636 50 5 BDBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1cnccn1 ZINC000004996797 182380553 /nfs/dbraw/zinc/38/05/53/182380553.db2.gz GVJTUCXFOYVBEG-UHFFFAOYSA-N -1 3 244.210 1.637 50 5 BDBAHM CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[n-]1 ZINC000003897158 172012812 /nfs/dbraw/zinc/01/28/12/172012812.db2.gz GPHHJHUXERLRCY-UHFFFAOYSA-N -1 3 236.187 1.942 50 5 BDBAHM CCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000003075301 169274025 /nfs/dbraw/zinc/27/40/25/169274025.db2.gz ACOSRAUGLQAPTG-UHFFFAOYSA-N -1 3 244.272 1.283 50 5 BDBAHM Cc1ccc([N+](=O)[O-])c(C)c1[N-]S(C)(=O)=O ZINC000130300047 387097514 /nfs/dbraw/zinc/09/75/14/387097514.db2.gz BMVIPXNGYIBBGW-UHFFFAOYSA-N -1 3 244.272 1.583 50 5 BDBAHM Cn1cnc([N+](=O)[O-])c1Nc1cccc([O-])c1 ZINC000004333099 342839780 /nfs/dbraw/zinc/83/97/80/342839780.db2.gz JWIHOCPXHZAPKS-UHFFFAOYSA-N -1 3 234.215 1.778 50 5 BDBAHM O=[N+]([O-])c1cc2nc[n-]c2cc1[N+](=O)[O-] ZINC000005248522 345949033 /nfs/dbraw/zinc/94/90/33/345949033.db2.gz GJKUZDYIYKJZOB-UHFFFAOYSA-N -1 3 208.133 1.379 50 5 BDBAHM CS(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1F ZINC000005171431 384103618 /nfs/dbraw/zinc/10/36/18/384103618.db2.gz UDWKPLLNAQEMPI-UHFFFAOYSA-N -1 3 234.208 1.105 50 5 BDBAHM CCO[N-]C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005474605 385121888 /nfs/dbraw/zinc/12/18/88/385121888.db2.gz TXQJVMOCUDQZJD-UHFFFAOYSA-N -1 3 225.204 1.668 50 5 BDBAHM CCO[N-]C(=O)c1ccc([N+](=O)[O-])s1 ZINC000012751824 386693132 /nfs/dbraw/zinc/69/31/32/386693132.db2.gz QGFOVPGLNQWVQW-UHFFFAOYSA-N -1 3 216.218 1.338 50 5 BDBAHM Nc1c([O-])cc(Br)cc1[N+](=O)[O-] ZINC000141897913 388410932 /nfs/dbraw/zinc/41/09/32/388410932.db2.gz XMJNQKQINSXSHA-UHFFFAOYSA-N -1 3 233.021 1.645 50 5 BDBAHM Cc1cc([N+](=O)[O-])cc2c1[N-]C(=O)C2=O ZINC000003995906 178271567 /nfs/dbraw/zinc/27/15/67/178271567.db2.gz VREHMPHOKRQMFE-UHFFFAOYSA-N -1 3 206.157 1.038 50 5 BDBAHM Cc1nn2c([n-]c1=O)c1ccccc1nc2=S ZINC000012536956 180393435 /nfs/dbraw/zinc/39/34/35/180393435.db2.gz WSLXGNBYDYVUKE-UHFFFAOYSA-N -1 3 244.279 1.609 50 5 BDBAHM O=c1[n-]cc([N+](=O)[O-])cc1C(F)(F)F ZINC000014611384 344522326 /nfs/dbraw/zinc/52/23/26/344522326.db2.gz BHUILUYFGJBXHQ-UHFFFAOYSA-N -1 3 208.095 1.714 50 5 BDBAHM C[N-]S(=O)(=O)c1c(C)c(C)ccc1[N+](=O)[O-] ZINC000119262717 384929473 /nfs/dbraw/zinc/92/94/73/384929473.db2.gz PCQBBNCKBUQQEH-UHFFFAOYSA-N -1 3 244.272 1.120 50 5 BDBAHM CN([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000003997413 342740240 /nfs/dbraw/zinc/74/02/40/342740240.db2.gz QDWDPUOZHMWVAO-UHFFFAOYSA-N -1 3 211.177 1.448 50 5 BDBAHM Cc1nonc1[N-]C(=O)c1ccccc1[N+](=O)[O-] ZINC000000309089 180515260 /nfs/dbraw/zinc/51/52/60/180515260.db2.gz CELXAGHPIOZTBU-UHFFFAOYSA-N -1 3 248.198 1.539 50 5 BDBAHM O=c1[n-][nH]c(=O)c2cc3ccccc3cc12 ZINC000017023010 362994597 /nfs/dbraw/zinc/99/45/97/362994597.db2.gz VQOMAVHJHNAOFI-UHFFFAOYSA-N -1 3 212.208 1.782 50 5 BDBAHM O=[N+]([O-])c1ccc(-c2n[nH]c(=S)[n-]2)cc1 ZINC000006472566 359316280 /nfs/dbraw/zinc/31/62/80/359316280.db2.gz VLPCRGZHVDUEQX-UHFFFAOYSA-N -1 3 222.229 1.669 50 5 BDBAHM CO[N-]C(=O)c1cc([N+](=O)[O-])ccc1F ZINC000086437337 385816306 /nfs/dbraw/zinc/81/63/06/385816306.db2.gz AZXNXULSOMXPON-UHFFFAOYSA-N -1 3 214.152 1.025 50 5 BDBAHM Cc1cc(OC(=O)C(C)C)c([N+](=O)[O-])c(=O)[n-]1 ZINC000002455491 178205266 /nfs/dbraw/zinc/20/52/66/178205266.db2.gz QVCZJRADLJGCHG-UHFFFAOYSA-N -1 3 240.215 1.153 50 5 BDBAHM O=c1[n-]nc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001757090 358428345 /nfs/dbraw/zinc/42/83/45/358428345.db2.gz ZJSUVFMYVANOMJ-UHFFFAOYSA-N -1 3 207.145 1.350 50 5 BDBAHM CC[N-]S(=O)(=O)c1ccc(C)cc1[N+](=O)[O-] ZINC000207261834 370271154 /nfs/dbraw/zinc/27/11/54/370271154.db2.gz SPWQUIGXXICJDA-UHFFFAOYSA-N -1 3 244.272 1.201 50 5 BDBAHM CC(=O)[N-]Sc1ccc([N+](=O)[O-])cc1 ZINC000003124959 371879167 /nfs/dbraw/zinc/87/91/67/371879167.db2.gz YFTLMECPGRPJPQ-UHFFFAOYSA-N -1 3 212.230 1.738 50 5 BDBAHM Nc1ncnc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000003892588 388388595 /nfs/dbraw/zinc/38/85/95/388388595.db2.gz YWBMJUBGKCEUAR-UHFFFAOYSA-N -1 3 249.205 1.850 50 5 BDBAHM O=C([N-]c1ncccn1)c1ccc([N+](=O)[O-])o1 ZINC000000255527 491128893 /nfs/dbraw/zinc/12/88/93/491128893.db2.gz KCHGOPIQDAYFTC-UHFFFAOYSA-N -1 3 234.171 1.230 50 5 BDBAHM N[C@@H](CC(=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000000161426 342678450 /nfs/dbraw/zinc/67/84/50/342678450.db2.gz XXBOYULKNZTOMN-ZETCQYMHSA-N -1 3 210.189 1.069 50 5 in-vitro BDBAHM N[C@H](CC(=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000000161424 344578971 /nfs/dbraw/zinc/57/89/71/344578971.db2.gz XXBOYULKNZTOMN-SSDOTTSWSA-N -1 3 210.189 1.069 50 5 BDBAHM Cc1ccc([N-]S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000000067540 342672364 /nfs/dbraw/zinc/67/23/64/342672364.db2.gz WZFHLQAYSGSNKO-UHFFFAOYSA-N -1 3 230.245 1.275 50 5 BDBAHM Cc1c2c([n-]cnc2=O)sc1[N+](=O)[O-] ZINC000000306701 344682840 /nfs/dbraw/zinc/68/28/40/344682840.db2.gz QKKLPQQKLKIERY-UHFFFAOYSA-N -1 3 211.202 1.201 50 5 BDBAHM C[N-]S(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-] ZINC000021813952 384624643 /nfs/dbraw/zinc/62/46/43/384624643.db2.gz MRSBQUAHWHBPAT-UHFFFAOYSA-N -1 3 244.272 1.120 50 5 BDBAHM CC(C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000003075297 167129299 /nfs/dbraw/zinc/12/92/99/167129299.db2.gz AGNODYCWEZDMHI-UHFFFAOYSA-N -1 3 244.272 1.282 50 5 BDBAHM CCOC(=O)c1[n-]nc2ccc([N+](=O)[O-])cc21 ZINC000035567205 170305292 /nfs/dbraw/zinc/30/52/92/170305292.db2.gz XQCDWVWONSFMLL-UHFFFAOYSA-N -1 3 235.199 1.648 50 5 BDBAHM CCOC(=O)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000035567205 170305294 /nfs/dbraw/zinc/30/52/94/170305294.db2.gz XQCDWVWONSFMLL-UHFFFAOYSA-N -1 3 235.199 1.648 50 5 BDBAHM N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000000112627 344545219 /nfs/dbraw/zinc/54/52/19/344545219.db2.gz ARSCYPUMJQQUAL-QMMMGPOBSA-N -1 3 244.634 1.723 50 5 BDBAHM O=c1[n-]cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003887770 351425449 /nfs/dbraw/zinc/42/54/49/351425449.db2.gz JYXKHKBZLLIWEV-UHFFFAOYSA-N -1 3 208.095 1.714 50 5 BDBAHM O=c1[n-]cnc2nc3cc(F)c(F)cc3nc12 ZINC000000340507 344709715 /nfs/dbraw/zinc/70/97/15/344709715.db2.gz GKQZXCXTUOZMKU-UHFFFAOYSA-N -1 3 234.165 1.145 50 5 BDBAHM CC(=O)C(=C(C)[O-])c1ccccc1[N+](=O)[O-] ZINC000100354097 188335012 /nfs/dbraw/zinc/33/50/12/188335012.db2.gz CBYZMHCTWCVYKF-UHFFFAOYSA-N -1 3 221.212 1.856 50 5 BDBAHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1ccno1 ZINC000010254016 182371601 /nfs/dbraw/zinc/37/16/01/182371601.db2.gz ZWBPEPPZCZCARY-UHFFFAOYSA-N -1 3 233.183 1.835 50 5 BDBAHM CC(C)NC=C(c1cc([O-])ccc1O)[N+](=O)[O-] ZINC000002282102 342717990 /nfs/dbraw/zinc/71/79/90/342717990.db2.gz PSLHGABMPCXUED-POHAHGRESA-N -1 3 238.243 1.671 50 5 BDBAHM CC(C)NC=C(c1cc(O)ccc1[O-])[N+](=O)[O-] ZINC000002282102 342717992 /nfs/dbraw/zinc/71/79/92/342717992.db2.gz PSLHGABMPCXUED-POHAHGRESA-N -1 3 238.243 1.671 50 5 BDBAHM O=[N+]([O-])c1ccc(Cl)c(-c2nnn[n-]2)c1 ZINC000033921879 343262300 /nfs/dbraw/zinc/26/23/00/343262300.db2.gz QJAZSDUNMYLGQF-UHFFFAOYSA-N -1 3 225.595 1.428 50 5 BDBAHM O=[N+]([O-])c1ccc(Cl)c(-c2nn[n-]n2)c1 ZINC000033921879 343262302 /nfs/dbraw/zinc/26/23/02/343262302.db2.gz QJAZSDUNMYLGQF-UHFFFAOYSA-N -1 3 225.595 1.428 50 5 BDBAHM O=C1[N-]C(=O)c2ccc([N+](=O)[O-])c3cccc1c23 ZINC000000192004 344613979 /nfs/dbraw/zinc/61/39/79/344613979.db2.gz IUMNWHADVMZBJV-UHFFFAOYSA-N -1 3 242.190 1.632 50 5 BDBAHM O=[N+]([O-])c1cccnc1Sc1cn[n-]n1 ZINC000000984036 350966074 /nfs/dbraw/zinc/96/60/74/350966074.db2.gz UCKKWTHBJQMWJT-UHFFFAOYSA-N -1 3 223.217 1.259 50 5 BDBAHM CS(=O)(=O)[N-]c1ccc(F)c([N+](=O)[O-])c1 ZINC000001022045 385724974 /nfs/dbraw/zinc/72/49/74/385724974.db2.gz FUEPSBHBTWUJNP-UHFFFAOYSA-N -1 3 234.208 1.105 50 5 BDBAHM O=C([N-]c1nccs1)c1n[nH]cc1[N+](=O)[O-] ZINC000006414458 387379557 /nfs/dbraw/zinc/37/95/57/387379557.db2.gz ZLXXKJCPFARTMP-UHFFFAOYSA-N -1 3 239.216 1.027 50 5 BDBAHM O=[N+]([O-])c1cncc(Br)c1[O-] ZINC000004806108 344265308 /nfs/dbraw/zinc/26/53/08/344265308.db2.gz IIIJPRRVYYWKQW-UHFFFAOYSA-N -1 3 218.994 1.458 50 5 BDBAHM O=c1c(Br)c[n-]cc1[N+](=O)[O-] ZINC000004806108 344265309 /nfs/dbraw/zinc/26/53/09/344265309.db2.gz IIIJPRRVYYWKQW-UHFFFAOYSA-N -1 3 218.994 1.458 50 5 BDBAHM CN(CC(=O)[O-])Cc1cccc([N+](=O)[O-])c1 ZINC000035304257 356790680 /nfs/dbraw/zinc/79/06/80/356790680.db2.gz OPQDVFBBFUAJMG-UHFFFAOYSA-N -1 3 224.216 1.111 50 5 BDBAHM CC(=O)C(=C(C)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000100415908 384639487 /nfs/dbraw/zinc/63/94/87/384639487.db2.gz IBXXQJNVHFSRAV-UHFFFAOYSA-N -1 3 221.212 1.856 50 5 BDBAHM Cc1ccc([N+](=O)[O-])cc1[N-]S(C)(=O)=O ZINC000000093583 344328459 /nfs/dbraw/zinc/32/84/59/344328459.db2.gz VBAPIAUYXZTCCW-UHFFFAOYSA-N -1 3 230.245 1.275 50 5 BDBAHM O=c1[n-]c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000002944068 371709716 /nfs/dbraw/zinc/70/97/16/371709716.db2.gz WOYSNBCUACAGHS-UHFFFAOYSA-N -1 3 225.116 1.350 50 5 biogenic BDBAHM CC[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000037022068 712529476 /nfs/dbraw/zinc/52/94/76/712529476.db2.gz AZIGJGVWAIKJAI-UHFFFAOYSA-N -1 3 248.235 1.032 50 5 BDBAHM Nc1ccc2nc3c(nc2c1)[n-]c(=S)[nH]c3=O ZINC000009312930 342812420 /nfs/dbraw/zinc/81/24/20/342812420.db2.gz KHHHKNMMGYDLJU-UHFFFAOYSA-N -1 3 245.267 1.111 50 5 BDBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C1CC1 ZINC000000300796 344682767 /nfs/dbraw/zinc/68/27/67/344682767.db2.gz PLZDNGPITOUOSM-UHFFFAOYSA-N -1 3 242.256 1.036 50 5 BDBAHM C/C=C/C(=O)Oc1cc(C)[n-]c(=O)c1[N+](=O)[O-] ZINC000004248334 372182457 /nfs/dbraw/zinc/18/24/57/372182457.db2.gz NEBWDQCPZFUXDB-ONEGZZNKSA-N -1 3 238.199 1.073 50 5 BDBAHM CCCC(=O)Oc1cc(C)[n-]c(=O)c1[N+](=O)[O-] ZINC000004248319 372182733 /nfs/dbraw/zinc/18/27/33/372182733.db2.gz MMQKWNKMEQIJLU-UHFFFAOYSA-N -1 3 240.215 1.297 50 5 BDBAHM O=C([N-]c1ccon1)c1ccccc1[N+](=O)[O-] ZINC000004749549 182390373 /nfs/dbraw/zinc/39/03/73/182390373.db2.gz OGHMSZNNYVWCRM-UHFFFAOYSA-N -1 3 233.183 1.835 50 5 BDBAHM CCO[N-]C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000012751811 386691843 /nfs/dbraw/zinc/69/18/43/386691843.db2.gz FFLQCLNQGOTFRD-UHFFFAOYSA-N -1 3 244.634 1.930 50 5 BDBAHM CSc1nc2ccc([N+](=O)[O-])cc2c(=O)[n-]1 ZINC000045955462 411150431 /nfs/dbraw/zinc/15/04/31/411150431.db2.gz CCOISJIVVZYOED-UHFFFAOYSA-N -1 3 237.240 1.553 50 5 BDBAHM Cn1cnc([N+](=O)[O-])c1Oc1cccc([O-])c1 ZINC000005322939 346192762 /nfs/dbraw/zinc/19/27/62/346192762.db2.gz QZGUUQDJYIHSRC-UHFFFAOYSA-N -1 3 235.199 1.826 50 5 BDBAHM O=c1[n-]sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c12 ZINC000003664448 372047022 /nfs/dbraw/zinc/04/70/22/372047022.db2.gz SZSGLTJRGBVOOH-UHFFFAOYSA-N -1 3 241.184 1.818 50 5 BDBAHM CCOC(=O)c1n[n-]c([N+](=O)[O-])c1Cl ZINC000004587897 170287453 /nfs/dbraw/zinc/28/74/53/170287453.db2.gz IZEOMSPIIJWRLT-UHFFFAOYSA-N -1 3 219.584 1.148 50 5 BDBAHM CCOC(=O)c1[n-]nc([N+](=O)[O-])c1Cl ZINC000004587897 170287454 /nfs/dbraw/zinc/28/74/54/170287454.db2.gz IZEOMSPIIJWRLT-UHFFFAOYSA-N -1 3 219.584 1.148 50 5 BDBAHM CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000042265999 964739612 /nfs/dbraw/zinc/73/96/12/964739612.db2.gz PUOXJFSWIUYLBS-UHFFFAOYSA-N -1 3 248.235 1.032 50 5 BDBAHM N[C@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000000112622 344545215 /nfs/dbraw/zinc/54/52/15/344545215.db2.gz ARSCYPUMJQQUAL-MRVPVSSYSA-N -1 3 244.634 1.723 50 5 BDBAHM O=C(Nc1ccncc1[O-])c1ccc([N+](=O)[O-])o1 ZINC000097237568 182387629 /nfs/dbraw/zinc/38/76/29/182387629.db2.gz YAHSGDNMTMUGLI-UHFFFAOYSA-N -1 3 249.182 1.541 50 5 BDBAHM O=C([N-]c1ccncc1O)c1ccc([N+](=O)[O-])o1 ZINC000097237568 182387630 /nfs/dbraw/zinc/38/76/30/182387630.db2.gz YAHSGDNMTMUGLI-UHFFFAOYSA-N -1 3 249.182 1.541 50 5 BDBAHM O=[N+]([O-])c1ccc[n-]c1=NN1CCCCC1 ZINC000022798819 342809334 /nfs/dbraw/zinc/80/93/34/342809334.db2.gz LZFQRCNCUGUTLQ-UHFFFAOYSA-N -1 3 222.248 1.803 50 5 BDBAHM O=C1[N-]C(=O)c2cc([N+](=O)[O-])cc3cccc1c32 ZINC000000178815 383875560 /nfs/dbraw/zinc/87/55/60/383875560.db2.gz CWVQFVQNUBOYEE-UHFFFAOYSA-N -1 3 242.190 1.632 50 5 BDBAHM COC(=O)c1cc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000004237828 388396187 /nfs/dbraw/zinc/39/61/87/388396187.db2.gz XYESWWUBKWDGNI-UHFFFAOYSA-N -1 3 220.184 1.863 50 5 BDBAHM