smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cc(=O)[n-]cc1[N+](=O)[O-] 952876411 757568205 /nfs/dbraw/zinc/56/82/05/757568205.db2.gz PVUSGPRCANOJSO-UHFFFAOYSA-N -1 3 182.135 0.898 50 5 ACBAHM O=[N+]([O-])c1c[nH]c(=S)[n-]c1=S 25493763 491021076 /nfs/dbraw/zinc/02/10/76/491021076.db2.gz STAKIXGTVYGYMS-UHFFFAOYSA-N -1 3 189.221 0.962 50 5 ACBAHM Cc1c[n-]c(=O)c([N+](=O)[O-])c1 9490617 343021772 /nfs/dbraw/zinc/02/17/72/343021772.db2.gz QAINEQVHSHARMD-UHFFFAOYSA-N -1 3 154.125 0.592 50 5 in-vitro ACBAHM Cc1c[n-]c(=NN)c([N+](=O)[O-])c1 12471852 343031428 /nfs/dbraw/zinc/03/14/28/343031428.db2.gz XDMWWISPNLFVGD-UHFFFAOYSA-N -1 3 168.156 0.584 50 5 in-vitro ACBAHM CCOC(=O)c1cc([N+](=O)[O-])[n-]n1 5129356 167370202 /nfs/dbraw/zinc/37/02/02/167370202.db2.gz SNZZJCBTYCCHNG-UHFFFAOYSA-N -1 3 185.139 0.495 50 5 ACBAHM CCOC(=O)c1cc([N+](=O)[O-])n[n-]1 5129356 167370205 /nfs/dbraw/zinc/37/02/05/167370205.db2.gz SNZZJCBTYCCHNG-UHFFFAOYSA-N -1 3 185.139 0.495 50 5 ACBAHM COC(=O)c1cc([N+](=O)[O-])[n-]n1 3908866 168130226 /nfs/dbraw/zinc/13/02/26/168130226.db2.gz OTINMTPELZSAPX-UHFFFAOYSA-N -1 3 171.112 0.105 50 5 in-vitro ACBAHM COC(=O)c1cc([N+](=O)[O-])n[n-]1 3908866 168130228 /nfs/dbraw/zinc/13/02/28/168130228.db2.gz OTINMTPELZSAPX-UHFFFAOYSA-N -1 3 171.112 0.105 50 5 in-vitro ACBAHM COc1cc(=O)[n-]cc1[N+](=O)[O-] 15021489 168227255 /nfs/dbraw/zinc/22/72/55/168227255.db2.gz BBXOGUKAXIFZAE-UHFFFAOYSA-N -1 3 170.124 0.292 50 5 in-vitro ACBAHM COc1cc(CO)c([N+](=O)[O-])cc1[O-] 50273180 168234248 /nfs/dbraw/zinc/23/42/48/168234248.db2.gz ILTAOBUUHMDUBI-UHFFFAOYSA-N -1 3 199.162 0.801 50 5 ACBAHM COc1cc([N+](=O)[O-])c[n-]c1=O 38548616 168241371 /nfs/dbraw/zinc/24/13/71/168241371.db2.gz JDHPYWKDVDFUDW-UHFFFAOYSA-N -1 3 170.124 0.292 50 5 in-vitro ACBAHM COc1n[n-]c2ncc([N+](=O)[O-])cc12 95803681 168283414 /nfs/dbraw/zinc/28/34/14/168283414.db2.gz QKCRVRSYXLBOET-UHFFFAOYSA-N -1 3 194.150 0.875 50 5 ACBAHM COc1nc[n-]c1[N+](=O)[O-] 5424621 168285961 /nfs/dbraw/zinc/28/59/61/168285961.db2.gz MTLKLMBVLAVCAT-UHFFFAOYSA-N -1 3 143.102 0.327 50 5 ACBAHM COc1[n-]cnc1[N+](=O)[O-] 5424621 168285963 /nfs/dbraw/zinc/28/59/63/168285963.db2.gz MTLKLMBVLAVCAT-UHFFFAOYSA-N -1 3 143.102 0.327 50 5 ACBAHM NN=c1[n-]cccc1[N+](=O)[O-] 4945865 169239950 /nfs/dbraw/zinc/23/99/50/169239950.db2.gz QPDGBZPNEZMTOU-UHFFFAOYSA-N -1 3 154.129 0.275 50 5 in-vitro ACBAHM N[C@@H](C(=O)[O-])c1cccc([N+](=O)[O-])c1 4204144 169241475 /nfs/dbraw/zinc/24/14/75/169241475.db2.gz RJMYTHGQVJWWJO-SSDOTTSWSA-N -1 3 196.162 0.679 50 5 ACBAHM N[C@H](C(=O)[O-])c1cccc([N+](=O)[O-])c1 4202371 169262226 /nfs/dbraw/zinc/26/22/26/169262226.db2.gz RJMYTHGQVJWWJO-ZETCQYMHSA-N -1 3 196.162 0.679 50 5 ACBAHM Nc1c([O-])cccc1[N+](=O)[O-] 4272219 169283003 /nfs/dbraw/zinc/28/30/03/169283003.db2.gz KUCWUAFNGCMZDB-UHFFFAOYSA-N -1 3 154.125 0.883 50 5 in-vitro ACBAHM Nc1cc([O-])cc([N+](=O)[O-])c1 5936357 169287388 /nfs/dbraw/zinc/28/73/88/169287388.db2.gz VYBFQVODGUQVGO-UHFFFAOYSA-N -1 3 154.125 0.883 50 5 in-vitro ACBAHM Nc1ccc([O-])cc1[N+](=O)[O-] 4262549 169293346 /nfs/dbraw/zinc/29/33/46/169293346.db2.gz IQXUIDYRTHQTET-UHFFFAOYSA-N -1 3 154.125 0.883 50 5 in-vitro ACBAHM Nc1ccc([N+](=O)[O-])cc1[O-] 4253742 169294086 /nfs/dbraw/zinc/29/40/86/169294086.db2.gz DOPJTDJKZNWLRB-UHFFFAOYSA-N -1 3 154.125 0.883 50 5 in-vitro ACBAHM Nc1nc(=S)[n-]cc1[N+](=O)[O-] 17289250 169305014 /nfs/dbraw/zinc/30/50/14/169305014.db2.gz ZUBDTVFGNPAKFJ-UHFFFAOYSA-N -1 3 172.169 0.630 50 5 in-vitro ACBAHM O=C1[N-]c2ccc([N+](=O)[O-])cc2C1=O 3860649 169390835 /nfs/dbraw/zinc/39/08/35/169390835.db2.gz UNMYHYODJHKLOC-UHFFFAOYSA-N -1 3 192.130 0.730 50 5 in-vivo ACBAHM O=c1nc[n-]c2sc([N+](=O)[O-])cc12 35287399 169417272 /nfs/dbraw/zinc/41/72/72/169417272.db2.gz JKIINYBBWNXMCW-UHFFFAOYSA-N -1 3 197.175 0.893 50 5 in-vitro ACBAHM O=[N+]([O-])c1cc([N+](=O)[O-])[n-]n1 4343199 171012942 /nfs/dbraw/zinc/01/29/42/171012942.db2.gz UKZXCZWGGXVKNN-UHFFFAOYSA-N -1 3 158.073 0.226 50 5 ACBAHM O=[N+]([O-])c1[n-]cnc1Cl 6645761 171020705 /nfs/dbraw/zinc/02/07/05/171020705.db2.gz ZJYZSKPVPVBBFB-UHFFFAOYSA-N -1 3 147.521 0.971 50 5 in-vitro ACBAHM O=[N+]([O-])c1nc[n-]c1Cl 6645761 171020707 /nfs/dbraw/zinc/02/07/07/171020707.db2.gz ZJYZSKPVPVBBFB-UHFFFAOYSA-N -1 3 147.521 0.971 50 5 in-vitro ACBAHM O=[N+]([O-])c1cc([O-])ccc1NCCO 15022123 171029182 /nfs/dbraw/zinc/02/91/82/171029182.db2.gz UXKLYBMQAHYULT-UHFFFAOYSA-N -1 3 198.178 0.705 50 5 in-vitro ACBAHM O=[N+]([O-])c1cnc(Cl)[n-]1 5425251 207350836 /nfs/dbraw/zinc/35/08/36/207350836.db2.gz BOJZBRDIZUHTCE-UHFFFAOYSA-N -1 3 147.521 0.971 50 5 in-vitro ACBAHM O=[N+]([O-])c1c[n-]c(Cl)n1 5425251 207350843 /nfs/dbraw/zinc/35/08/43/207350843.db2.gz BOJZBRDIZUHTCE-UHFFFAOYSA-N -1 3 147.521 0.971 50 5 in-vitro ACBAHM CNC(=O)Nc1[n-]cnc1[N+](=O)[O-] 6187427 343012957 /nfs/dbraw/zinc/01/29/57/343012957.db2.gz ULSLUOXMWFJOCN-UHFFFAOYSA-N -1 3 185.143 0.069 50 5 ACBAHM Cc1cc([N+](=O)[O-])c[n-]c1=O 8615863 343018990 /nfs/dbraw/zinc/01/89/90/343018990.db2.gz FPTYZBDNBMVYCL-UHFFFAOYSA-N -1 3 154.125 0.592 50 5 in-vitro ACBAHM Cc1cc(=O)[n-]cc1[N+](=O)[O-] 8698095 343019363 /nfs/dbraw/zinc/01/93/63/343019363.db2.gz AIEHUZHKFUNHCJ-UHFFFAOYSA-N -1 3 154.125 0.592 50 5 in-vitro ACBAHM Cc1cc[n-]c(=O)c1[N+](=O)[O-] 8698081 343019385 /nfs/dbraw/zinc/01/93/85/343019385.db2.gz HZCWTTHQRMHIIE-UHFFFAOYSA-N -1 3 154.125 0.592 50 5 in-vitro ACBAHM Cc1ccc([N+](=O)[O-])c(=O)[n-]1 8672873 343019580 /nfs/dbraw/zinc/01/95/80/343019580.db2.gz YVYDGIGILRUPED-UHFFFAOYSA-N -1 3 154.125 0.592 50 5 in-vitro ACBAHM Cc1[n-]c(=O)ccc1[N+](=O)[O-] 8698096 343019607 /nfs/dbraw/zinc/01/96/07/343019607.db2.gz AJDDHNXZBGZBJN-UHFFFAOYSA-N -1 3 154.125 0.592 50 5 in-vitro ACBAHM Cc1cc([O-])c([N+](=O)[O-])c(C)n1 32214405 343101013 /nfs/dbraw/zinc/10/10/13/343101013.db2.gz PKAUZTQOCSCVLK-UHFFFAOYSA-N -1 3 168.152 0.900 50 5 in-vitro ACBAHM Cc1cc(=O)c([N+](=O)[O-])c(C)[n-]1 32214405 343101014 /nfs/dbraw/zinc/10/10/14/343101014.db2.gz PKAUZTQOCSCVLK-UHFFFAOYSA-N -1 3 168.152 0.900 50 5 in-vitro ACBAHM Cc1ccc([N+](=O)[O-])c(=NN)[n-]1 34100875 343110525 /nfs/dbraw/zinc/11/05/25/343110525.db2.gz OSIVZMJNWFJJPP-UHFFFAOYSA-N -1 3 168.156 0.584 50 5 ACBAHM Cc1[n-]c(=O)c(N)cc1[N+](=O)[O-] 168665445 344334408 /nfs/dbraw/zinc/33/44/08/344334408.db2.gz VSMMSWHSMCYZSD-UHFFFAOYSA-N -1 3 169.140 0.174 50 5 ACBAHM O=[N+]([O-])c1cccc(-c2nnn[n-]2)c1 90069 351269114 /nfs/dbraw/zinc/26/91/14/351269114.db2.gz ZJFFBXHGOXPKCP-UHFFFAOYSA-N -1 3 191.150 0.775 50 5 in-vitro ACBAHM O=[N+]([O-])c1cccc(-c2nn[n-]n2)c1 90069 351269117 /nfs/dbraw/zinc/26/91/17/351269117.db2.gz ZJFFBXHGOXPKCP-UHFFFAOYSA-N -1 3 191.150 0.775 50 5 in-vitro ACBAHM O=Cc1ccc([N+](=O)[O-])[n-]1 1681946 351294222 /nfs/dbraw/zinc/29/42/22/351294222.db2.gz LVXNJVISYFBVQR-UHFFFAOYSA-N -1 3 140.098 0.735 50 5 ACBAHM O=c1[n-]nnc2cc([N+](=O)[O-])ccc12 4552259 351330222 /nfs/dbraw/zinc/33/02/22/351330222.db2.gz DWFUGNHCQVMHTN-UHFFFAOYSA-N -1 3 192.134 0.639 50 5 ACBAHM O=[N+]([O-])c1ccc2nn[n-]c2c1 5425432 351343594 /nfs/dbraw/zinc/34/35/94/351343594.db2.gz AOCDQWRMYHJTMY-UHFFFAOYSA-N -1 3 164.124 0.866 50 5 in-vitro ACBAHM O=[N+]([O-])c1ccc2[n-]nnc2c1 5425432 351343597 /nfs/dbraw/zinc/34/35/97/351343597.db2.gz AOCDQWRMYHJTMY-UHFFFAOYSA-N -1 3 164.124 0.866 50 5 in-vitro ACBAHM O=[N+]([O-])c1ccc2n[n-]nc2c1 5425432 351343600 /nfs/dbraw/zinc/34/36/00/351343600.db2.gz AOCDQWRMYHJTMY-UHFFFAOYSA-N -1 3 164.124 0.866 50 5 in-vitro ACBAHM O=[N+]([O-])c1cccc2[n-]nnc12 5425412 351343634 /nfs/dbraw/zinc/34/36/34/351343634.db2.gz UTMDJGPRCLQPBT-UHFFFAOYSA-N -1 3 164.124 0.866 50 5 in-vitro ACBAHM O=[N+]([O-])c1cccc2nn[n-]c12 5425412 351343635 /nfs/dbraw/zinc/34/36/35/351343635.db2.gz UTMDJGPRCLQPBT-UHFFFAOYSA-N -1 3 164.124 0.866 50 5 in-vitro ACBAHM O=c1ccc([N+](=O)[O-])c[n-]1 8580643 351356472 /nfs/dbraw/zinc/35/64/72/351356472.db2.gz XKWSQIMYNVLGBO-UHFFFAOYSA-N -1 3 140.098 0.283 50 5 in-vitro ACBAHM O=c1[n-]cccc1[N+](=O)[O-] 8698093 351357489 /nfs/dbraw/zinc/35/74/89/351357489.db2.gz BOAFCICMVMFLIT-UHFFFAOYSA-N -1 3 140.098 0.283 50 5 in-vitro ACBAHM O=[N+]([O-])c1ccc(CO)c([O-])c1 16697997 351380504 /nfs/dbraw/zinc/38/05/04/351380504.db2.gz XFOREGNWACQXLW-UHFFFAOYSA-N -1 3 169.136 0.793 50 5 in-vitro ACBAHM O=c1[n-]nnc2ccc([N+](=O)[O-])cc12 18083333 351384192 /nfs/dbraw/zinc/38/41/92/351384192.db2.gz HFYBDBPOKYEMJB-UHFFFAOYSA-N -1 3 192.134 0.639 50 5 in-vitro ACBAHM O=Cc1nc[n-]c1[N+](=O)[O-] 32147215 351426384 /nfs/dbraw/zinc/42/63/84/351426384.db2.gz HVGCOWLYQUZAIM-UHFFFAOYSA-N -1 3 141.086 0.130 50 5 in-vitro ACBAHM O=Cc1[n-]cnc1[N+](=O)[O-] 32147215 351426388 /nfs/dbraw/zinc/42/63/88/351426388.db2.gz HVGCOWLYQUZAIM-UHFFFAOYSA-N -1 3 141.086 0.130 50 5 in-vitro ACBAHM CCOc1nc[n-]c1[N+](=O)[O-] 5799585 371619203 /nfs/dbraw/zinc/61/92/03/371619203.db2.gz HKUDQLIILHHOAM-UHFFFAOYSA-N -1 3 157.129 0.717 50 5 ACBAHM CCOc1[n-]cnc1[N+](=O)[O-] 5799585 371619213 /nfs/dbraw/zinc/61/92/13/371619213.db2.gz HKUDQLIILHHOAM-UHFFFAOYSA-N -1 3 157.129 0.717 50 5 ACBAHM Cc1cc(=O)[n-]c(C)c1[N+](=O)[O-] 104766401 409454664 /nfs/dbraw/zinc/45/46/64/409454664.db2.gz TYBJZGHCXBZQJD-UHFFFAOYSA-N -1 3 168.152 0.900 50 5 ACBAHM