smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(C)CCS(=O)(=O)CC1 1560041 342947515 /nfs/dbraw/zinc/94/75/15/342947515.db2.gz FEABGPHMIFGBKN-UHFFFAOYSA-N 1 0 164.250 -0.509 40 5 ABBBRO CC(=O)N1[C@H](O)CC[N+]1(C)C 59366689 343344513 /nfs/dbraw/zinc/34/45/13/343344513.db2.gz AORUTVLIXQDRDG-SSDOTTSWSA-N 1 0 159.209 -0.452 40 5 ABBBRO CC(=O)NCC[N+](C)(C)C 369936 166275003 /nfs/dbraw/zinc/27/50/03/166275003.db2.gz BYIYZRMQERRUBC-UHFFFAOYSA-O 1 0 145.226 -0.171 40 5 ABBBRO CC[N+](C)(CCO)CCO 1998809 167713142 /nfs/dbraw/zinc/71/31/42/167713142.db2.gz IWBPYNRFDQOVKM-UHFFFAOYSA-N 1 0 148.226 -0.563 40 5 in-vitro ABBBRO CN(C)C(=O)NCC[N+](C)(C)C 1697676 167825278 /nfs/dbraw/zinc/82/52/78/167825278.db2.gz BWRFGWYBAYMRQX-UHFFFAOYSA-O 1 0 174.268 -0.036 40 5 ABBBRO Nc1nc(NCC[NH3+])ccc1[N+](=O)[O-] 65734230 169190729 /nfs/dbraw/zinc/19/07/29/169190729.db2.gz JNXKEBLSRILDQM-UHFFFAOYSA-N 1 0 197.198 -0.057 40 5 in-vitro ABBBRO [NH3+]CC[N+](=O)[O-] 34518782 169196214 /nfs/dbraw/zinc/19/62/14/169196214.db2.gz VZUKEVFHSPMCSH-UHFFFAOYSA-N 1 0 90.082 -0.778 40 5 ABBBRO C[N+]1(C[C@@H]2CO2)CCOCC1 5029917 171015032 /nfs/dbraw/zinc/01/50/32/171015032.db2.gz SUGHLLRRJLOOEB-MRVPVSSYSA-N 1 0 158.221 -0.138 40 5 ABBBRO C[N+]1(C)CC[C@H](O)N1C=O 5360182 171016799 /nfs/dbraw/zinc/01/67/99/171016799.db2.gz QYPKDANEJKAMGP-LURJTMIESA-N 1 0 145.182 -0.842 40 5 ABBBRO C[N+]1(C)CC[C@@H](O)N1C=O 5360186 171016844 /nfs/dbraw/zinc/01/68/44/171016844.db2.gz QYPKDANEJKAMGP-ZCFIWIBFSA-N 1 0 145.182 -0.842 40 5 ABBBRO C[N+]1(CCO)CCS(=O)CC1 5535320 171017507 /nfs/dbraw/zinc/01/75/07/171017507.db2.gz ZYICLAQNCSVMLK-UHFFFAOYSA-N 1 0 178.277 -0.812 40 5 ABBBRO C[N+]1(C)[C@@H]2COC[C@H]1CNC(=O)C2 71785290 171108538 /nfs/dbraw/zinc/10/85/38/171108538.db2.gz MWXBJWSJMFJMHQ-JGVFFNPUSA-O 1 0 185.247 -0.650 40 5 ABBBRO C[N+]1(C)[C@H]2CNC(=O)C[C@@H]1COC2 71785291 171108731 /nfs/dbraw/zinc/10/87/31/171108731.db2.gz MWXBJWSJMFJMHQ-SFYZADRCSA-O 1 0 185.247 -0.650 40 5 ABBBRO C[N+]1(C)CCC(=O)N1 72230673 171110073 /nfs/dbraw/zinc/11/00/73/171110073.db2.gz KMKPVUOKSBJYQP-UHFFFAOYSA-O 1 0 115.156 -0.502 40 5 ABBBRO C[N+]12CN3CN(CN(C3)C1)C2 19205518 171168182 /nfs/dbraw/zinc/16/81/82/171168182.db2.gz ZWRDTZZCWMQVJM-UHFFFAOYSA-N 1 0 155.225 -0.875 40 5 ABBBRO CC(C)[N@@+]1(C)CC[C@@H](O)N1C=O 254557642 325636731 /nfs/dbraw/zinc/63/67/31/325636731.db2.gz LUPMXBRASRJIBQ-PSASIEDQSA-N 1 0 173.236 -0.063 40 5 ABBBRO CC(C)[N@+]1(C)CC[C@H](O)N1C=O 254557645 325636735 /nfs/dbraw/zinc/63/67/35/325636735.db2.gz LUPMXBRASRJIBQ-WPRPVWTQSA-N 1 0 173.236 -0.063 40 5 ABBBRO CC(C)[N@@+]1(C)CC[C@H](O)N1C=O 254557644 325636745 /nfs/dbraw/zinc/63/67/45/325636745.db2.gz LUPMXBRASRJIBQ-WCBMZHEXSA-N 1 0 173.236 -0.063 40 5 ABBBRO CC(C)[N+]1(C)CC[C@H](O)N1C=O 24324 342924223 /nfs/dbraw/zinc/92/42/23/342924223.db2.gz LUPMXBRASRJIBQ-PEHGTWAWSA-N 1 0 173.236 -0.063 40 5 ABBBRO C[N+]1(CCO)CCOCC1 369913 342935316 /nfs/dbraw/zinc/93/53/16/342935316.db2.gz HCQVOEBHAJXJSJ-UHFFFAOYSA-N 1 0 146.210 -0.545 40 5 ABBBRO C[N+](C)(C)CCOC(=O)CN 1677405 342957142 /nfs/dbraw/zinc/95/71/42/342957142.db2.gz QJOSIAWZYPKGND-UHFFFAOYSA-N 1 0 161.225 -0.806 40 5 ABBBRO CN(C)CC(=O)OCC[N+](C)(C)C 1677404 342957287 /nfs/dbraw/zinc/95/72/87/342957287.db2.gz KIOYNXICNYWOKF-UHFFFAOYSA-N 1 0 189.279 -0.203 40 5 ABBBRO CC(C)[N+]1(C)CC[C@@H](O)N1C=O 3982116 342986640 /nfs/dbraw/zinc/98/66/40/342986640.db2.gz LUPMXBRASRJIBQ-HNHGDDPOSA-N 1 0 173.236 -0.063 40 5 ABBBRO Cc1nc(NN)[nH+]c(NN)c1[N+](=O)[O-] 4086624 342986995 /nfs/dbraw/zinc/98/69/95/342986995.db2.gz UHICILMLGIYPAG-UHFFFAOYSA-N 1 0 199.174 -0.736 40 5 ABBBRO CC[N+]12CC=C(CO)[C@H]1[C@H](O)CC2 5208241 342999802 /nfs/dbraw/zinc/99/98/02/342999802.db2.gz TYQRLCPSZPMNGS-JKIOLJMWSA-N 1 0 184.259 -0.111 40 5 ABBBRO CC[N+]12CC=C(CO)[C@H]1[C@@H](O)CC2 5208240 342999870 /nfs/dbraw/zinc/99/98/70/342999870.db2.gz TYQRLCPSZPMNGS-QRHSGQBVSA-N 1 0 184.259 -0.111 40 5 ABBBRO C[C@]1(O)CC[N+](C)(C)N1C=O 5356591 343001578 /nfs/dbraw/zinc/00/15/78/343001578.db2.gz CKHDIASYGCCOMG-ZETCQYMHSA-N 1 0 159.209 -0.452 40 5 ABBBRO C[C@@]1(O)CC[N+](C)(C)N1C=O 5359651 343001620 /nfs/dbraw/zinc/00/16/20/343001620.db2.gz CKHDIASYGCCOMG-SSDOTTSWSA-N 1 0 159.209 -0.452 40 5 ABBBRO C[N+](C)(C)C[C@@H]([NH3+])CC(=O)[O-] 13437761 343034536 /nfs/dbraw/zinc/03/45/36/343034536.db2.gz DAWBGYHPBBDHMQ-LURJTMIESA-O 1 0 161.225 -0.505 40 5 ABBBRO C[N+](C)(C)C[C@H]([NH3+])CC(=O)[O-] 22048199 343078033 /nfs/dbraw/zinc/07/80/33/343078033.db2.gz DAWBGYHPBBDHMQ-ZCFIWIBFSA-O 1 0 161.225 -0.505 40 5 investigational ABBBRO CC(=O)N1[C@@H](O)CC[N+]1(C)C 59366690 343344505 /nfs/dbraw/zinc/34/45/05/343344505.db2.gz AORUTVLIXQDRDG-ZETCQYMHSA-N 1 0 159.209 -0.452 40 5 ABBBRO COC(=O)[N+]1(C(=O)OC)CN1 223636618 344460976 /nfs/dbraw/zinc/46/09/76/344460976.db2.gz WKZOTTOXAWRVFO-UHFFFAOYSA-N 1 0 161.137 -0.188 40 5 ABBBRO OCC[N+]12CCCN1CCC2 1623843 351291010 /nfs/dbraw/zinc/29/10/10/351291010.db2.gz ZUAZNXSTBFZGIS-UHFFFAOYSA-N 1 0 157.237 -0.180 40 5 ABBBRO C[N+]1(C[C@H]2CO2)CCOCC1 1709059 351296860 /nfs/dbraw/zinc/29/68/60/351296860.db2.gz SUGHLLRRJLOOEB-QMMMGPOBSA-N 1 0 158.221 -0.138 40 5 ABBBRO CC(C)[N@+]1(C)CC[C@@H](O)N1C=O 254557643 351846972 /nfs/dbraw/zinc/84/69/72/351846972.db2.gz LUPMXBRASRJIBQ-SCZZXKLOSA-N 1 0 173.236 -0.063 40 5 ABBBRO CC(CC[NH3+])([N+](=O)[O-])[N+](=O)[O-] 19319641 409315155 /nfs/dbraw/zinc/31/51/55/409315155.db2.gz DWSJKMRLOYENPW-UHFFFAOYSA-N 1 0 163.133 -0.395 40 5 ABBBRO CC[N+]12CN3CN(CN(C3)C1)C2 19319451 409315202 /nfs/dbraw/zinc/31/52/02/409315202.db2.gz AXFGHOCOWXFFAA-UHFFFAOYSA-N 1 0 169.252 -0.485 40 5 ABBBRO