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)OCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000100738816 185723142 /nfs/dbraw/zinc/72/31/42/185723142.db2.gz MWJKXZBDERNPPK-UHFFFAOYSA-N 0 0 297.136 -1.515 50 5 CABARN Cn1c(=O)[nH]c(NCCN2CCOCC2)c([N+](=O)[O-])c1=O ZINC000019800879 373489581 /nfs/dbraw/zinc/48/95/81/373489581.db2.gz QBXHDWCSWDCDAK-UHFFFAOYSA-N 0 0 299.287 -1.274 50 5 CABARN COC(=O)Cc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C ZINC000006219208 373632538 /nfs/dbraw/zinc/63/25/38/373632538.db2.gz ZNFKEVHCMUDZBN-UHFFFAOYSA-N 0 0 257.202 -1.292 50 5 CABARN O=[N+]([O-])C(F)(CC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000100835642 373650419 /nfs/dbraw/zinc/65/04/19/373650419.db2.gz OOTFJHVFGHAGCP-UHFFFAOYSA-N 0 0 272.101 -1.205 50 5 CABARN CN(C)C(=O)CNC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000028480510 374122719 /nfs/dbraw/zinc/12/27/19/374122719.db2.gz PZUCGMWLPOQULD-UHFFFAOYSA-N 0 0 255.234 -1.004 50 5 CABARN O=c1c2c([N+](=O)[O-])cnn2c(=O)c2c([N+](=O)[O-])cnn21 ZINC000001813290 285207770 /nfs/dbraw/zinc/20/77/70/285207770.db2.gz BVZYUVSMWPJQEB-UHFFFAOYSA-N 0 0 278.140 -1.043 50 5 CABARN C[C@@H](O)CNc1ncc([N+](=O)[O-])c(NC[C@@H](C)O)n1 ZINC000585092882 409407808 /nfs/dbraw/zinc/40/78/08/409407808.db2.gz SEHRTAONBGIBEM-RNFRBKRXSA-N 0 0 271.277 -1.186 50 5 CABARN O=C(Cn1cnc([N+](=O)[O-])n1)NCCO[N+](=O)[O-] ZINC000003618025 169903397 /nfs/dbraw/zinc/90/33/97/169903397.db2.gz ORKKFEBPZKYKCR-UHFFFAOYSA-N 0 0 260.166 -1.489 50 5 CABARN Cn1c2c(c(N)c([N+](=O)[O-])c1=O)c(=O)n(C)c(=O)n2C ZINC000003958027 169926659 /nfs/dbraw/zinc/92/66/59/169926659.db2.gz LYDOPERIZYXMPT-UHFFFAOYSA-N 0 0 281.228 -1.574 50 5 CABARN Nc1nc(NCCO)nc(NCCO)c1[N+](=O)[O-] ZINC000004306234 169955874 /nfs/dbraw/zinc/95/58/74/169955874.db2.gz NOALQRGMDFPQNT-UHFFFAOYSA-N 0 0 258.238 -1.225 50 5 CABARN CC(=O)NCC(CN1CCOCC1)([N+](=O)[O-])[N+](=O)[O-] ZINC000019321413 278097338 /nfs/dbraw/zinc/09/73/38/278097338.db2.gz GGFWJCHMWYWBGD-UHFFFAOYSA-N 0 0 276.249 -1.296 50 5 CABARN CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000025626481 328753378 /nfs/dbraw/zinc/75/33/78/328753378.db2.gz GTLVBKOTJMCFBC-KVPKETBZSA-N 0 0 252.223 -3.157 50 5 CABARN CCNC(=S)NNC1=c2cc([N+](=O)[O-])ccc2=NC1=O ZINC000100477566 528276144 /nfs/dbraw/zinc/27/61/44/528276144.db2.gz LNGRWHWKUYORDP-UHFFFAOYSA-N 0 0 293.308 -1.149 50 5 CABARN Cc1cc(C(=O)NC(C(N)=O)C(N)=O)ccc1[N+](=O)[O-] ZINC000024769898 545520154 /nfs/dbraw/zinc/52/01/54/545520154.db2.gz GCTWZDWAGOKSMW-UHFFFAOYSA-N 0 0 280.240 -1.028 50 5 CABARN Cn1nnc(NC(=O)Cn2cnc([N+](=O)[O-])n2)n1 ZINC000001422603 373500167 /nfs/dbraw/zinc/50/01/67/373500167.db2.gz IZFKMONNSXONND-UHFFFAOYSA-N 0 0 253.182 -1.652 50 5 CABARN O=[N+]([O-])C(CO)(CCC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000104253247 373590995 /nfs/dbraw/zinc/59/09/95/373590995.db2.gz HZRYMASSDDURDC-UHFFFAOYSA-N 0 0 298.164 -1.749 50 5 CABARN Cn1c2nc3ncnc(N)c3nc2c(=O)n(C)c1=O ZINC000075260458 373620640 /nfs/dbraw/zinc/62/06/40/373620640.db2.gz RQHCIONPLYLLKI-UHFFFAOYSA-N 0 0 259.229 -1.447 50 5 CABARN NC(=O)Cn1nc([N+](=O)[O-])nc1Sc1nc[nH]n1 ZINC000012428240 374087203 /nfs/dbraw/zinc/08/72/03/374087203.db2.gz JTEYXCVHYWXGDW-UHFFFAOYSA-N 0 0 270.234 -1.059 50 5 CABARN Nc1c2c(no[n+]2[O-])c2c(no[n+]2[O-])c1[N+](=O)[O-] ZINC000009008141 374177802 /nfs/dbraw/zinc/17/78/02/374177802.db2.gz UAUCLOVSIVMEMG-UHFFFAOYSA-N 0 0 254.118 -1.274 50 5 CABARN CC(=O)N1CN2CN(C(C)=O)CC([N+](=O)[O-])(C2)C1 ZINC000019300814 278061035 /nfs/dbraw/zinc/06/10/35/278061035.db2.gz CFAOURCWQMNISS-UHFFFAOYSA-N 0 0 256.262 -1.057 50 5 CABARN O=[N+]([O-])NCCC(CN1CCOCC1)([N+](=O)[O-])[N+](=O)[O-] ZINC000110433601 656151689 /nfs/dbraw/zinc/15/16/89/656151689.db2.gz RANGXJTUPIOAHO-UHFFFAOYSA-N 0 0 293.236 -1.260 50 5 CABARN CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO ZINC000257345706 372923163 /nfs/dbraw/zinc/92/31/63/372923163.db2.gz GTLVBKOTJMCFBC-VGRMVHKJSA-N 0 0 252.223 -3.157 50 5 CABARN CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H](O)CO ZINC000257345705 372923273 /nfs/dbraw/zinc/92/32/73/372923273.db2.gz GTLVBKOTJMCFBC-NGJRWZKOSA-N 0 0 252.223 -3.157 50 5 CABARN Cn1c2[nH]c(N)c([N+](=O)[O-])c(=O)c2c(=O)n(C)c1=O ZINC000022023393 374113391 /nfs/dbraw/zinc/11/33/91/374113391.db2.gz VSLJZDDAPSDKGA-UHFFFAOYSA-N 0 0 267.201 -1.584 50 5 CABARN NC(=O)C1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1 ZINC000004770297 170014045 /nfs/dbraw/zinc/01/40/45/170014045.db2.gz DEOQNPHMOHHNBO-UHFFFAOYSA-N 0 0 282.260 -1.090 50 5 CABARN CN(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000100292336 185711065 /nfs/dbraw/zinc/71/10/65/185711065.db2.gz TWCJKKCSGRTWNU-UHFFFAOYSA-N 0 0 253.127 -1.016 50 5 CABARN COC(=O)Cn1nc([N+](=O)[O-])n(CC(=O)OC)c1=O ZINC000001075165 373307551 /nfs/dbraw/zinc/30/75/51/373307551.db2.gz KPPXICBHKAOEPP-UHFFFAOYSA-N 0 0 274.189 -1.701 50 5 CABARN O=[N+]([O-])C(F)(CNCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000100873897 373650022 /nfs/dbraw/zinc/65/00/22/373650022.db2.gz UOXCYHLFALVKNS-UHFFFAOYSA-N 0 0 289.107 -1.071 50 5 CABARN Cn1nnnc1Sc1nc([N+](=O)[O-])nn1CC(N)=O ZINC000012427839 374087411 /nfs/dbraw/zinc/08/74/11/374087411.db2.gz LVKLARHWZHVVEL-UHFFFAOYSA-N 0 0 285.249 -1.654 50 5 CABARN Cn1c2nc([N+](=O)[O-])n(C[C@@H](O)CO)c2c(=O)n(C)c1=O ZINC000000976086 169683924 /nfs/dbraw/zinc/68/39/24/169683924.db2.gz MRYJVCGJYSEWKD-RXMQYKEDSA-N 0 0 299.243 -2.305 50 5 CABARN Cn1c2nc([N+](=O)[O-])n(C[C@H](O)CO)c2c(=O)n(C)c1=O ZINC000000976085 169684201 /nfs/dbraw/zinc/68/42/01/169684201.db2.gz MRYJVCGJYSEWKD-YFKPBYRVSA-N 0 0 299.243 -2.305 50 5 CABARN CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO ZINC000004759593 526892428 /nfs/dbraw/zinc/89/24/28/526892428.db2.gz GTLVBKOTJMCFBC-OOJXKGFFSA-N 0 0 252.223 -3.157 50 5 CABARN CC1(C)OCC([N+](=O)[O-])([N+](=O)[N-]S(C)(=O)=O)CO1 ZINC000829030122 776489927 /nfs/dbraw/zinc/48/99/27/776489927.db2.gz TUIZIJCPORNTGT-UHFFFAOYSA-N 0 0 284.270 -1.015 50 5 CABARN