smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc2c(ccn2CCCF)c1 88025208 537942859 /nfs/dbraw/zinc/94/28/59/537942859.db2.gz JALQUNQJFKCPEX-UHFFFAOYSA-N 0 0 192.237 2.583 20 10 AFCDRN Cc1cccc(N)c1NC1CCC1 125616960 537976468 /nfs/dbraw/zinc/97/64/68/537976468.db2.gz JILNJEVKSNTRTM-UHFFFAOYSA-N 0 0 176.263 2.542 20 10 AFCDRN CC(C)CSc1nccs1 59802289 756966715 /nfs/dbraw/zinc/96/67/15/756966715.db2.gz BUNXAUNQFQGTGD-UHFFFAOYSA-N 0 0 173.306 2.891 20 10 AFCDRN CCC[NH2+][C@H](C)c1c([O-])cccc1F 34666354 572008472 /nfs/dbraw/zinc/00/84/72/572008472.db2.gz DQWJEJRIHUPHAX-MRVPVSSYSA-N 0 0 197.253 2.592 20 10 AFCDRN CC[C@@H](C)CN(C)c1ccc(N)cc1 57437352 572912380 /nfs/dbraw/zinc/91/23/80/572912380.db2.gz OSHPIYGTJXHAHB-SNVBAGLBSA-N 0 0 192.306 2.751 20 10 AFCDRN CC[NH2+][C@@H](CC)c1ccc(F)cc1[O-] 308553944 573322655 /nfs/dbraw/zinc/32/26/55/573322655.db2.gz YPXSYSSHCUDYQK-JTQLQIEISA-N 0 0 197.253 2.592 20 10 AFCDRN CC[C@@H]([NH3+])c1cc(C)cc(Cl)c1[O-] 95781017 673952402 /nfs/dbraw/zinc/95/24/02/673952402.db2.gz KVMNROIWTWOJLF-SECBINFHSA-N 0 0 199.681 2.764 20 10 AFCDRN CCC[NH2+]Cc1cccc(Cl)c1[O-] 157755975 673968423 /nfs/dbraw/zinc/96/84/23/673968423.db2.gz KWQMILMYZHZKNP-UHFFFAOYSA-N 0 0 199.681 2.545 20 10 AFCDRN CCCSc1nccs1 198969478 674058083 /nfs/dbraw/zinc/05/80/83/674058083.db2.gz VFDSFPXRMRWBKA-UHFFFAOYSA-N 0 0 159.279 2.645 20 10 AFCDRN CCCCN(C)c1ccc(OC)cc1 38672419 674078391 /nfs/dbraw/zinc/07/83/91/674078391.db2.gz VPAHJNHEQJPBCJ-UHFFFAOYSA-N 0 0 193.290 2.932 20 10 AFCDRN CCC[NH2+][C@@H](C)c1c([O-])cccc1F 34666353 572006233 /nfs/dbraw/zinc/00/62/33/572006233.db2.gz DQWJEJRIHUPHAX-QMMMGPOBSA-N 0 0 197.253 2.592 20 10 AFCDRN CCC[NH2+][C@@H](C)c1cc(C)ccc1O 35628441 572029914 /nfs/dbraw/zinc/02/99/14/572029914.db2.gz HOSIJMTUMPBZBP-JTQLQIEISA-N 0 0 193.290 2.761 20 10 AFCDRN Cl/C=C\CSc1nccs1 307802244 572551184 /nfs/dbraw/zinc/55/11/84/572551184.db2.gz YFEVWZZLLBDYBN-UPHRSURJSA-N 0 0 191.708 2.988 20 10 AFCDRN CC[C@H](C)CNc1ccc(N)cc1 54466662 572694030 /nfs/dbraw/zinc/69/40/30/572694030.db2.gz SYHIYRUFBSHXAJ-VIFPVBQESA-N 0 0 178.279 2.727 20 10 AFCDRN CC[C@@H](C)CNc1ccc(N)cc1 54466660 572695086 /nfs/dbraw/zinc/69/50/86/572695086.db2.gz SYHIYRUFBSHXAJ-SECBINFHSA-N 0 0 178.279 2.727 20 10 AFCDRN FCCCCSc1nccs1 307909305 572750659 /nfs/dbraw/zinc/75/06/59/572750659.db2.gz VIICEHGIEPLMRF-UHFFFAOYSA-N 0 0 191.296 2.985 20 10 AFCDRN CC(C)c1ccc(O)c([C@@H](C)[NH3+])c1 104525157 572994546 /nfs/dbraw/zinc/99/45/46/572994546.db2.gz UTAPZSIBVBROOX-MRVPVSSYSA-N 0 0 179.263 2.535 20 10 AFCDRN C[C@H](Nc1ccc(N)cc1)C1CCC1 123645435 573107664 /nfs/dbraw/zinc/10/76/64/573107664.db2.gz JPHKRBYUBCWBQC-VIFPVBQESA-N 0 0 190.290 2.869 20 10 AFCDRN CC(C)Sc1nccs1 115979670 573238446 /nfs/dbraw/zinc/23/84/46/573238446.db2.gz WMELFFWTDGIZQM-UHFFFAOYSA-N 0 0 159.279 2.644 20 10 AFCDRN CC[NH2+][C@H](CC)c1ccc(F)cc1[O-] 308553946 573321085 /nfs/dbraw/zinc/32/10/85/573321085.db2.gz YPXSYSSHCUDYQK-SNVBAGLBSA-N 0 0 197.253 2.592 20 10 AFCDRN CCO[C@@H](C)Sc1nccs1 901476547 582585738 /nfs/dbraw/zinc/58/57/38/582585738.db2.gz IRRQUOZDBAGCCA-ZCFIWIBFSA-N 0 0 189.305 2.618 20 10 AFCDRN CCO[C@H](C)Sc1nccs1 901476533 582585884 /nfs/dbraw/zinc/58/58/84/582585884.db2.gz IRRQUOZDBAGCCA-LURJTMIESA-N 0 0 189.305 2.618 20 10 AFCDRN CCCN(C)c1ccc(OC)c(F)c1 757852304 582797631 /nfs/dbraw/zinc/79/76/31/582797631.db2.gz JQRXLMYHWLLFEI-UHFFFAOYSA-N 0 0 197.253 2.681 20 10 AFCDRN COc1ccc(N(C)CC2CC2)cc1 831582865 583074347 /nfs/dbraw/zinc/07/43/47/583074347.db2.gz JRGDUJUDHXLRDH-UHFFFAOYSA-N 0 0 191.274 2.541 20 10 AFCDRN CCSc1ncc(Cl)s1 849998089 583183500 /nfs/dbraw/zinc/18/35/00/583183500.db2.gz KHAIERBVKXNROF-UHFFFAOYSA-N 0 0 179.697 2.909 20 10 AFCDRN FCCSc1ncc(Cl)s1 849999921 583183681 /nfs/dbraw/zinc/18/36/81/583183681.db2.gz CHLUSXKDSXGGHR-UHFFFAOYSA-N 0 0 197.687 2.858 20 10 AFCDRN CCCCOc1ccc(N(C)C)cc1 115696718 583266945 /nfs/dbraw/zinc/26/69/45/583266945.db2.gz IUPNHEPQKWWYNN-UHFFFAOYSA-N 0 0 193.290 2.932 20 10 AFCDRN CCCOCSc1nccs1 863295264 583307277 /nfs/dbraw/zinc/30/72/77/583307277.db2.gz OFJLNADEUZRPQX-UHFFFAOYSA-N 0 0 189.305 2.619 20 10 AFCDRN C[C@@H](Nc1ccc(N)cc1)C1CCC1 123645659 583352344 /nfs/dbraw/zinc/35/23/44/583352344.db2.gz JPHKRBYUBCWBQC-SECBINFHSA-N 0 0 190.290 2.869 20 10 AFCDRN CC(C)CCN(C)c1ccc(N)cc1 20374533 583380529 /nfs/dbraw/zinc/38/05/29/583380529.db2.gz LEPYUEXCKWDYKM-UHFFFAOYSA-N 0 0 192.306 2.751 20 10 AFCDRN CCCCCN(C)c1ccc(N)cc1 20374560 583381055 /nfs/dbraw/zinc/38/10/55/583381055.db2.gz XDSMFKAJXKGMJF-UHFFFAOYSA-N 0 0 192.306 2.895 20 10 AFCDRN CCOc1ccc(N(C)CC)cc1 216233620 583484039 /nfs/dbraw/zinc/48/40/39/583484039.db2.gz MQOZZFPASPOAHR-UHFFFAOYSA-N 0 0 179.263 2.541 20 10 AFCDRN CCNc1ccccc1NC(C)C 199653752 1188783952 /nfs/dbraw/zinc/78/39/52/1188783952.db2.gz GHNDHPGMWMHXEI-UHFFFAOYSA-N 0 0 178.279 2.939 20 10 AFCDRN CC(C)(C)CNc1ccc(N)cc1 40494618 166354341 /nfs/dbraw/zinc/35/43/41/166354341.db2.gz JVAYGLCMEBGDJT-UHFFFAOYSA-N 0 0 178.279 2.727 20 10 AFCDRN CCC[NH2+][C@H](C)c1ccc(F)cc1[O-] 62744667 167000917 /nfs/dbraw/zinc/00/09/17/167000917.db2.gz BTMRYAJUUIJRKF-MRVPVSSYSA-N 0 0 197.253 2.592 20 10 AFCDRN CCN(CC)c1ccc(OC)cc1 22003848 167175803 /nfs/dbraw/zinc/17/58/03/167175803.db2.gz XGSUIJYYBUZUDS-UHFFFAOYSA-N 0 0 179.263 2.541 20 10 AFCDRN Nc1ccc2c(ccn2CC2CC2)c1 34558667 169294943 /nfs/dbraw/zinc/29/49/43/169294943.db2.gz AYIPLNZQXCQVAU-UHFFFAOYSA-N 0 0 186.258 2.634 20 10 AFCDRN CCC[NH2+][C@@H](C)c1ccc(F)cc1[O-] 62744666 343378998 /nfs/dbraw/zinc/37/89/98/343378998.db2.gz BTMRYAJUUIJRKF-QMMMGPOBSA-N 0 0 197.253 2.592 20 10 AFCDRN CN(C)c1ccc(C=C2CC2)cc1 98178014 343706169 /nfs/dbraw/zinc/70/61/69/343706169.db2.gz KSYJUJZFFOTXPX-UHFFFAOYSA-N 0 0 173.259 2.930 20 10 AFCDRN C/C=C/Cn1ccc2cc(N)ccc21 232555172 344682437 /nfs/dbraw/zinc/68/24/37/344682437.db2.gz NZOCVTJLEGKMGX-NSCUHMNNSA-N 0 0 186.258 2.800 20 10 AFCDRN CCN(C)c1ccc(OC)c(Cl)c1 259108070 351869617 /nfs/dbraw/zinc/86/96/17/351869617.db2.gz OWNIJEPZCHSZMU-UHFFFAOYSA-N 0 0 199.681 2.805 20 10 AFCDRN c1csc(SC2CCC2)n1 307345074 629763747 /nfs/dbraw/zinc/76/37/47/629763747.db2.gz KNROOQGMNCKQOJ-UHFFFAOYSA-N 0 0 171.290 2.788 20 10 AFCDRN CCOc1ccc(N2CCCC2)cc1 166100339 629964787 /nfs/dbraw/zinc/96/47/87/629964787.db2.gz OKWYZXIUHXFBET-UHFFFAOYSA-N 0 0 191.274 2.686 20 10 AFCDRN c1csc(SCC2CC2)n1 306325562 630096734 /nfs/dbraw/zinc/09/67/34/630096734.db2.gz LMTPMIDGVQWIRJ-UHFFFAOYSA-N 0 0 171.290 2.645 20 10 AFCDRN CSCSc1nccs1 306426015 630108227 /nfs/dbraw/zinc/10/82/27/630108227.db2.gz RTSXVNNSODRCCK-UHFFFAOYSA-N 0 0 177.319 2.556 20 10 AFCDRN FC(F)(F)CSc1nccs1 306457746 630109818 /nfs/dbraw/zinc/10/98/18/630109818.db2.gz WBQBYYMLHOEDBS-UHFFFAOYSA-N 0 0 199.222 2.798 20 10 AFCDRN Cl/C=C/CSc1nccs1 306527668 630119342 /nfs/dbraw/zinc/11/93/42/630119342.db2.gz YFEVWZZLLBDYBN-OWOJBTEDSA-N 0 0 191.708 2.988 20 10 AFCDRN CSCCSc1nccs1 307061425 630146453 /nfs/dbraw/zinc/14/64/53/630146453.db2.gz KXDCYWSMDQUDGA-UHFFFAOYSA-N 0 0 191.346 2.598 20 10 AFCDRN CC[C@H]([NH3+])c1cc(C)cc(Cl)c1[O-] 95769781 630203117 /nfs/dbraw/zinc/20/31/17/630203117.db2.gz KVMNROIWTWOJLF-VIFPVBQESA-N 0 0 199.681 2.764 20 10 AFCDRN CC(C)COc1ccc(N(C)C)cc1 83230944 630845624 /nfs/dbraw/zinc/84/56/24/630845624.db2.gz WUBWEOUFZVDJCS-UHFFFAOYSA-N 0 0 193.290 2.787 20 10 AFCDRN CCCOc1ccc(N(C)C)cc1 83230941 630846361 /nfs/dbraw/zinc/84/63/61/630846361.db2.gz OMQIAXSKJOFQAN-UHFFFAOYSA-N 0 0 179.263 2.541 20 10 AFCDRN COc1ccc(N(C)CC(C)C)cc1 220528825 1224225601 /nfs/dbraw/zinc/22/56/01/1224225601.db2.gz YYSMIEKZXDGJHX-UHFFFAOYSA-N 0 0 193.290 2.787 20 10 AFCDRN