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)ccc1N1CCCCC1 57363451 132193350 /nfs/dbraw/zinc/19/33/50/132193350.db2.gz STKBMPIDGFXBIL-UHFFFAOYSA-N 0 1 190.290 2.568 50 0 in-vitro AFAAMN Cc1nc2ccc(Cl)cc2[nH]1 394633 342937473 /nfs/dbraw/zinc/93/74/73/342937473.db2.gz NICFDLORAOTXMD-UHFFFAOYSA-N 0 1 166.611 2.525 50 0 in-vitro AFAAMN CN1CCC[C@@H]1c1ccc(Cl)nc1 13444103 343034757 /nfs/dbraw/zinc/03/47/57/343034757.db2.gz SVVOLGNZRGLPIU-SECBINFHSA-N 0 1 196.681 2.502 50 0 AFAAMN Cc1ccc(C)c(S)c1 19230164 343051972 /nfs/dbraw/zinc/05/19/72/343051972.db2.gz NHAUBUMQRJWWAT-UHFFFAOYSA-N 0 1 138.235 2.592 50 0 in-vitro AFAAMN Cc1ccc(S)c(C)c1 19230165 343051991 /nfs/dbraw/zinc/05/19/91/343051991.db2.gz AMNLXDDJGGTIPL-UHFFFAOYSA-N 0 1 138.235 2.592 50 0 in-vitro AFAAMN O=Cc1c(Cl)ccc(O)c1Cl 38866097 343191519 /nfs/dbraw/zinc/19/15/19/343191519.db2.gz JDTZZOXWEJEADB-UHFFFAOYSA-N 0 1 191.013 2.512 50 0 AFAAMN C[C@H](NC1CC1)c1cccnc1Cl 95967078 343692466 /nfs/dbraw/zinc/69/24/66/343692466.db2.gz JAKSRWFRRMQBPB-ZETCQYMHSA-N 0 1 196.681 2.548 50 0 AFAAMN C/C(Cl)=C\CNCc1ccco1 4871551 166058023 /nfs/dbraw/zinc/05/80/23/166058023.db2.gz URWVDYIOTSCKDJ-XBXARRHUSA-N 0 1 185.654 2.512 50 0 AFAAMN CC(=N)SCc1ccccc1 100015540 166229885 /nfs/dbraw/zinc/22/98/85/166229885.db2.gz UUHJZMMXPPGITC-UHFFFAOYSA-N 0 1 165.261 2.917 50 0 in-vitro AFAAMN CC(C(=O)C(C)(C)C)=C(O)C(C)(C)C 1646243 166337899 /nfs/dbraw/zinc/33/78/99/166337899.db2.gz WMZURKKTJQPBOJ-UHFFFAOYSA-N 0 1 198.306 2.853 50 0 AFAAMN CC(C)(C)c1ncc2ccccn12 33724543 166389670 /nfs/dbraw/zinc/38/96/70/166389670.db2.gz ISBIMQCUWWJKJS-UHFFFAOYSA-N 0 1 174.247 2.632 50 0 AFAAMN CCC(=O)C=C(O)c1ccc(C)cc1 20375788 166755621 /nfs/dbraw/zinc/75/56/21/166755621.db2.gz RJIQGQQOKDQIBJ-UHFFFAOYSA-N 0 1 190.242 2.547 50 0 AFAAMN CCCCN(C)c1ccc(N)cc1C 57381074 166882472 /nfs/dbraw/zinc/88/24/72/166882472.db2.gz LTGXRDDKEUKHQP-UHFFFAOYSA-N 0 1 192.306 2.814 50 0 AFAAMN CCCSc1nc(C(C)(C)C)n[nH]1 58439411 167027588 /nfs/dbraw/zinc/02/75/88/167027588.db2.gz WVTIBAWDRYHTAV-UHFFFAOYSA-N 0 1 199.323 2.604 50 0 AFAAMN CCCSc1n[nH]c(C(C)(C)C)n1 58439411 167027591 /nfs/dbraw/zinc/02/75/91/167027591.db2.gz WVTIBAWDRYHTAV-UHFFFAOYSA-N 0 1 199.323 2.604 50 0 AFAAMN CCCc1nnc(SCC(C)C)[nH]1 65587242 167107217 /nfs/dbraw/zinc/10/72/17/167107217.db2.gz ZJKRDDZYOSAPKX-UHFFFAOYSA-N 0 1 199.323 2.505 50 0 AFAAMN CCCc1n[nH]c(SCC(C)C)n1 65587242 167107220 /nfs/dbraw/zinc/10/72/20/167107220.db2.gz ZJKRDDZYOSAPKX-UHFFFAOYSA-N 0 1 199.323 2.505 50 0 AFAAMN CCSc1nc2ccc(C)cc2[nH]1 13284625 167441399 /nfs/dbraw/zinc/44/13/99/167441399.db2.gz DFRHBUFOZJREHX-UHFFFAOYSA-N 0 1 192.287 2.983 50 0 AFAAMN CCc1ccc(S)cc1 19735107 167740875 /nfs/dbraw/zinc/74/08/75/167740875.db2.gz WWQQPHUHTAZWDH-UHFFFAOYSA-N 0 1 138.235 2.538 50 0 in-vitro AFAAMN COC(=N)c1c(C)cc(C)cc1C 37928089 168076141 /nfs/dbraw/zinc/07/61/41/168076141.db2.gz XNIWAZSEBHCRMX-UHFFFAOYSA-N 0 1 177.247 2.584 50 0 AFAAMN COc1cc(Cl)c(O)c(Cl)c1 36372755 168234500 /nfs/dbraw/zinc/23/45/00/168234500.db2.gz VMZNOEKGSGWAQS-UHFFFAOYSA-N 0 1 193.029 2.708 50 0 in-vitro AFAAMN COc1ccc2nc(C(F)F)[nH]c2c1 78946270 168266002 /nfs/dbraw/zinc/26/60/02/168266002.db2.gz NHYCXXOUHKKMEB-UHFFFAOYSA-N 0 1 198.172 2.509 50 0 AFAAMN CSc1nc2ccc(C)cc2[nH]1 5818404 168313636 /nfs/dbraw/zinc/31/36/36/168313636.db2.gz CSBXMMFTIUOIHE-UHFFFAOYSA-N 0 1 178.260 2.593 50 0 AFAAMN C[C@@H](NC1CC1)c1cccnc1Cl 95967079 168379959 /nfs/dbraw/zinc/37/99/59/168379959.db2.gz JAKSRWFRRMQBPB-SSDOTTSWSA-N 0 1 196.681 2.548 50 0 AFAAMN Cc1c(CN)oc2ccc(Cl)cc12 52068845 168708201 /nfs/dbraw/zinc/70/82/01/168708201.db2.gz MUJKEGDRMGRMQN-UHFFFAOYSA-N 0 1 195.649 2.853 50 0 AFAAMN Cc1nc(C)c(C)c(C)c1C 13234304 168934110 /nfs/dbraw/zinc/93/41/10/168934110.db2.gz LFURNOQUNVHWHY-UHFFFAOYSA-N 0 1 149.237 2.624 50 0 AFAAMN Clc1cc(Cl)c2[nH]cnc2c1 4772105 169021076 /nfs/dbraw/zinc/02/10/76/169021076.db2.gz GXODJLJFIYQDEC-UHFFFAOYSA-N 0 1 187.029 2.870 50 0 AFAAMN Clc1ccc([C@H]2NCCS2)cc1 56894658 169023171 /nfs/dbraw/zinc/02/31/71/169023171.db2.gz CRGIYWDTHYLXNH-VIFPVBQESA-N 0 1 199.706 2.675 50 0 in-vitro AFAAMN Clc1ccc2nc(Cl)[nH]c2c1 5462529 169023219 /nfs/dbraw/zinc/02/32/19/169023219.db2.gz LLIARSREYVCQHL-UHFFFAOYSA-N 0 1 187.029 2.870 50 0 in-vitro AFAAMN Clc1ccc([C@@H]2NCCS2)cc1 56894657 169023664 /nfs/dbraw/zinc/02/36/64/169023664.db2.gz CRGIYWDTHYLXNH-SECBINFHSA-N 0 1 199.706 2.675 50 0 in-vitro AFAAMN Clc1cccc([C@H]2NCCS2)c1 53993669 169025460 /nfs/dbraw/zinc/02/54/60/169025460.db2.gz VLJRCRMLQIRLLA-VIFPVBQESA-N 0 1 199.706 2.675 50 0 in-vitro AFAAMN Clc1cccc([C@@H]2NCCS2)c1 53993668 169025761 /nfs/dbraw/zinc/02/57/61/169025761.db2.gz VLJRCRMLQIRLLA-SECBINFHSA-N 0 1 199.706 2.675 50 0 in-vitro AFAAMN FC(F)(F)c1ccc2nc[nH]c2c1 5479670 169073024 /nfs/dbraw/zinc/07/30/24/169073024.db2.gz HUCHIALSXSAECU-UHFFFAOYSA-N 0 1 186.136 2.582 50 0 AFAAMN Fc1ccc2c(C3CC3)[nH]nc2c1 75883986 169084520 /nfs/dbraw/zinc/08/45/20/169084520.db2.gz AWGAXLGUVMCSQF-UHFFFAOYSA-N 0 1 176.194 2.579 50 0 AFAAMN Fc1cccc(Cl)c1CNC1CC1 4218242 169085517 /nfs/dbraw/zinc/08/55/17/169085517.db2.gz VNFABSKAJCALBZ-UHFFFAOYSA-N 0 1 199.656 2.731 50 0 in-vitro AFAAMN N=C1Nc2cccc3cccc1c23 3015469 169144428 /nfs/dbraw/zinc/14/44/28/169144428.db2.gz SAFJOJPQROXNBY-UHFFFAOYSA-N 0 1 168.199 2.591 50 0 AFAAMN NCc1ccc(-c2ccccc2F)o1 11730413 169222396 /nfs/dbraw/zinc/22/23/96/169222396.db2.gz UEVPMXJKUUJSHB-UHFFFAOYSA-N 0 1 191.205 2.544 50 0 AFAAMN NCc1ccc(-c2ccc(F)cc2)o1 11730398 169222899 /nfs/dbraw/zinc/22/28/99/169222899.db2.gz RPFSMJZOIYNWBT-UHFFFAOYSA-N 0 1 191.205 2.544 50 0 AFAAMN O=C(c1ccccc1)c1ccccc1O 388047 169363490 /nfs/dbraw/zinc/36/34/90/169363490.db2.gz HJIAMFHSAAEUKR-UHFFFAOYSA-N 0 1 198.221 2.623 50 0 in-vitro AFAAMN Cc1ccccc1C1=CC[N@@H+](C)CC1 2516059 171006350 /nfs/dbraw/zinc/00/63/50/171006350.db2.gz BORHNVHYIYTKKC-UHFFFAOYSA-N 0 1 187.286 2.714 50 0 in-vitro AFAAMN Oc1c(F)cccc1C(F)(F)F 2560194 171007702 /nfs/dbraw/zinc/00/77/02/171007702.db2.gz UDHBWKRKZXAQPJ-UHFFFAOYSA-N 0 1 180.100 2.550 50 0 in-vitro AFAAMN CC(C)CC(=O)C=C(O)C(C)(C)C 4243571 171012244 /nfs/dbraw/zinc/01/22/44/171012244.db2.gz KEBPOWLGOOTMPK-UHFFFAOYSA-N 0 1 184.279 2.607 50 0 AFAAMN Clc1ccc(C2=NCCC2)cc1 5862708 171019078 /nfs/dbraw/zinc/01/90/78/171019078.db2.gz RMQRHIVCPGFNHY-UHFFFAOYSA-N 0 1 179.650 2.923 50 0 in-vitro AFAAMN Cc1ccc2nc(Cl)[nH]c2c1 35962239 171060042 /nfs/dbraw/zinc/06/00/42/171060042.db2.gz KBSHNSLMNALPCU-UHFFFAOYSA-N 0 1 166.611 2.525 50 0 in-vitro AFAAMN Oc1ccc(Nc2ccncc2)cc1 39394848 171079020 /nfs/dbraw/zinc/07/90/20/171079020.db2.gz JHOUAJWDARLISP-UHFFFAOYSA-N 0 1 186.214 2.531 50 0 AFAAMN Cc1ccc2nc(Cl)[nH]c2c1C 40448073 171080993 /nfs/dbraw/zinc/08/09/93/171080993.db2.gz DPZKIQWKLGXXOG-UHFFFAOYSA-N 0 1 180.638 2.833 50 0 AFAAMN Oc1c(Cl)ncc2ccccc12 71257327 171107197 /nfs/dbraw/zinc/10/71/97/171107197.db2.gz HLMAYSDUIAOBQE-UHFFFAOYSA-N 0 1 179.606 2.594 50 0 in-vitro AFAAMN O=Cc1cc(O)c(Cl)cc1Cl 238679507 344818603 /nfs/dbraw/zinc/81/86/03/344818603.db2.gz UGFNAHIFKWLQEV-UHFFFAOYSA-N 0 1 191.013 2.512 50 0 AFAAMN Oc1cccc(Cl)c1Cl 388511 342935920 /nfs/dbraw/zinc/93/59/20/342935920.db2.gz UMPSXRYVXUPCOS-UHFFFAOYSA-N 0 1 163.003 2.699 50 0 in-vitro AFAAMN Cc1cc(Cl)cc2c(O)csc12 398634 342937903 /nfs/dbraw/zinc/93/79/03/342937903.db2.gz XIFPWWFIRGSMPN-UHFFFAOYSA-N 0 1 198.674 2.937 50 0 AFAAMN Cc1cc(Cl)cc2[nH]cnc12 1433102 342945256 /nfs/dbraw/zinc/94/52/56/342945256.db2.gz XKWUSIGMAXJOMF-UHFFFAOYSA-N 0 1 166.611 2.525 50 0 AFAAMN CCCCSCN1CCCCC1 2160214 342970017 /nfs/dbraw/zinc/97/00/17/342970017.db2.gz UZMOFEYRJGKAET-UHFFFAOYSA-N 0 1 187.352 2.963 50 0 AFAAMN Cc1cc(C)cc(S)c1 2168422 342970474 /nfs/dbraw/zinc/97/04/74/342970474.db2.gz CESBAYSBPMVAEI-UHFFFAOYSA-N 0 1 138.235 2.592 50 0 in-vitro AFAAMN C1=C[N@H+]2CC[C@H]1[C@H](c1ccccc1)C2 4101141 342987510 /nfs/dbraw/zinc/98/75/10/342987510.db2.gz XXXSCUCFBYKATL-STQMWFEESA-N 0 1 185.270 2.619 50 0 AFAAMN Cc1cc(C)c2cc3c(cc2n1)NCC3 4124781 342987699 /nfs/dbraw/zinc/98/76/99/342987699.db2.gz IFBABHQTPOHUCZ-UHFFFAOYSA-N 0 1 198.269 2.820 50 0 AFAAMN CN1CCC[C@H]1c1ccc(Cl)nc1 13444106 343034623 /nfs/dbraw/zinc/03/46/23/343034623.db2.gz SVVOLGNZRGLPIU-VIFPVBQESA-N 0 1 196.681 2.502 50 0 in-vitro AFAAMN CN1CCC[C@H]1c1cccnc1Cl 13798266 343037552 /nfs/dbraw/zinc/03/75/52/343037552.db2.gz OEGZWGGGKAPRAN-VIFPVBQESA-N 0 1 196.681 2.502 50 0 AFAAMN Cc1cc(Cl)c2cn[nH]c2c1 14984692 343040536 /nfs/dbraw/zinc/04/05/36/343040536.db2.gz UTHDVLOCAYLOSJ-UHFFFAOYSA-N 0 1 166.611 2.525 50 0 AFAAMN CCCCCCc1ccnc(N)c1 15781927 343042788 /nfs/dbraw/zinc/04/27/88/343042788.db2.gz YCJGWNCXRNDPKM-UHFFFAOYSA-N 0 1 178.279 2.787 50 0 AFAAMN Cc1cc(N)c2cc(Cl)ccc2n1 17010462 343045481 /nfs/dbraw/zinc/04/54/81/343045481.db2.gz LEQBRGIPLABKAS-UHFFFAOYSA-N 0 1 192.649 2.779 50 0 in-vitro AFAAMN Cc1cc2nc[nH]c2cc1Cl 17047359 343045998 /nfs/dbraw/zinc/04/59/98/343045998.db2.gz CMRKDXGOFRFBFT-UHFFFAOYSA-N 0 1 166.611 2.525 50 0 AFAAMN Cc1ccc(S)cc1C 19230163 343052046 /nfs/dbraw/zinc/05/20/46/343052046.db2.gz IDKCKPBAFOIONK-UHFFFAOYSA-N 0 1 138.235 2.592 50 0 in-vitro AFAAMN CCc1ccccc1S 19735106 343059459 /nfs/dbraw/zinc/05/94/59/343059459.db2.gz ABROBCBIIWHVNS-UHFFFAOYSA-N 0 1 138.235 2.538 50 0 endogenous,in-man AFAAMN Cc1cc(C)c(S)c(C)c1 19851577 343062563 /nfs/dbraw/zinc/06/25/63/343062563.db2.gz PKANQZUPJCMBAK-UHFFFAOYSA-N 0 1 152.262 2.901 50 0 in-vitro AFAAMN CCc1nc2ccc(Cl)cc2[nH]1 26440413 343087783 /nfs/dbraw/zinc/08/77/83/343087783.db2.gz AIXMQUWDZVRMJJ-UHFFFAOYSA-N 0 1 180.638 2.779 50 0 AFAAMN CCC(=O)C=C(O)C1CCCCC1 26545023 343089571 /nfs/dbraw/zinc/08/95/71/343089571.db2.gz BXPLVRDZCIJGLU-UHFFFAOYSA-N 0 1 182.263 2.505 50 0 AFAAMN Cc1nc(N)cc(-c2ccccc2)c1C 29865961 343092853 /nfs/dbraw/zinc/09/28/53/343092853.db2.gz KHVGBFYREHILTB-UHFFFAOYSA-N 0 1 198.269 2.948 50 0 in-vitro AFAAMN Cc1c(Cl)ccc2c(N)ccnc12 32099429 343097693 /nfs/dbraw/zinc/09/76/93/343097693.db2.gz FNGXNKXNUACWTL-UHFFFAOYSA-N 0 1 192.649 2.779 50 0 in-vitro AFAAMN Cc1cccc2nc(Cl)[nH]c12 34410851 343118481 /nfs/dbraw/zinc/11/84/81/343118481.db2.gz SYUSWWBZZRCZGH-UHFFFAOYSA-N 0 1 166.611 2.525 50 0 in-vitro AFAAMN Cc1cc(N=O)cc(Cl)c1O 36378894 343144510 /nfs/dbraw/zinc/14/45/10/343144510.db2.gz PTUGLBVXDWBNSD-UHFFFAOYSA-N 0 1 171.583 2.752 50 0 in-vitro AFAAMN Cc1n[nH]c(-c2cc3ccccc3o2)n1 36960777 343156446 /nfs/dbraw/zinc/15/64/46/343156446.db2.gz XSNOXKJBTCOEGP-UHFFFAOYSA-N 0 1 199.213 2.526 50 0 AFAAMN Cc1nc2cc(C)c(Cl)cc2[nH]1 39168568 343205032 /nfs/dbraw/zinc/20/50/32/343205032.db2.gz DIYFYTRPWDXBDY-UHFFFAOYSA-N 0 1 180.638 2.833 50 0 in-vitro AFAAMN Cc1[nH]nc2ccc(Cl)cc12 40448521 343218171 /nfs/dbraw/zinc/21/81/71/343218171.db2.gz UCXGCJNTVZAVLG-UHFFFAOYSA-N 0 1 166.611 2.525 50 0 in-vitro AFAAMN Cc1cccc(NCC(C)(C)C)n1 40494129 343219523 /nfs/dbraw/zinc/21/95/23/343219523.db2.gz IDJNUGNVNFVNNT-UHFFFAOYSA-N 0 1 178.279 2.848 50 0 AFAAMN Cc1ccc2nc(C3CC3)[nH]c2c1 41043045 343226185 /nfs/dbraw/zinc/22/61/85/343226185.db2.gz WAASPOBYBJHHGQ-UHFFFAOYSA-N 0 1 172.231 2.749 50 0 AFAAMN CCc1ccc([C@H]2NCCS2)cc1 52537773 343306027 /nfs/dbraw/zinc/30/60/27/343306027.db2.gz GNBVTIOCKRYZIB-NSHDSACASA-N 0 1 193.315 2.584 50 0 in-vitro AFAAMN CCc1ccc([C@@H]2NCCS2)cc1 52537772 343306043 /nfs/dbraw/zinc/30/60/43/343306043.db2.gz GNBVTIOCKRYZIB-LLVKDONJSA-N 0 1 193.315 2.584 50 0 in-vitro AFAAMN CC(C)Sc1nc(C(C)(C)C)n[nH]1 58439419 343339640 /nfs/dbraw/zinc/33/96/40/343339640.db2.gz FLFYUKMWNFZHOD-UHFFFAOYSA-N 0 1 199.323 2.603 50 0 AFAAMN CC(C)Sc1n[nH]c(C(C)(C)C)n1 58439419 343339642 /nfs/dbraw/zinc/33/96/42/343339642.db2.gz FLFYUKMWNFZHOD-UHFFFAOYSA-N 0 1 199.323 2.603 50 0 AFAAMN CC[P@@H](=O)Oc1ccccc1 85221688 343641686 /nfs/dbraw/zinc/64/16/86/343641686.db2.gz WYSWAQOXJJHWCE-UHFFFAOYSA-N 0 1 170.148 2.560 50 0 AFAAMN CC(C)c1cc(-c2ccncc2)[nH]n1 142246822 344011576 /nfs/dbraw/zinc/01/15/76/344011576.db2.gz LHRQAUKZDXYSQO-UHFFFAOYSA-N 0 1 187.246 2.595 50 0 AFAAMN Cc1c(Cl)ccc2nc[nH]c12 143982808 344023326 /nfs/dbraw/zinc/02/33/26/344023326.db2.gz RFPIYIJPDBSYMR-UHFFFAOYSA-N 0 1 166.611 2.525 50 0 in-vitro AFAAMN CCC(=O)c1ccc(Cl)c(O)c1 238243067 344797016 /nfs/dbraw/zinc/79/70/16/344797016.db2.gz PCGNSKJBBVFPJM-UHFFFAOYSA-N 0 1 184.622 2.638 50 0 AFAAMN Oc1cc(C(F)(F)F)cc(F)c1F 261493388 344956467 /nfs/dbraw/zinc/95/64/67/344956467.db2.gz ACXIYPXVQOMLKA-UHFFFAOYSA-N 0 1 198.090 2.689 50 0 AFAAMN Cc1n[nH]c(C2CC2)c1-c1cccnc1 426490336 346708896 /nfs/dbraw/zinc/70/88/96/346708896.db2.gz QFRXRPGZYCKTNS-UHFFFAOYSA-N 0 1 199.257 2.658 50 0 AFAAMN Oc1c(F)ccc(C(F)(F)F)c1F 604221797 346961127 /nfs/dbraw/zinc/96/11/27/346961127.db2.gz JRBABMCOXOLBOS-UHFFFAOYSA-N 0 1 198.090 2.689 50 0 AFAAMN c1ccc2c(c1)CCN2c1ccncc1 186923 351273298 /nfs/dbraw/zinc/27/32/98/351273298.db2.gz MDTNISUGFOXDPD-UHFFFAOYSA-N 0 1 196.253 2.776 50 0 AFAAMN c1ccc(CNCc2ccco2)cc1 322401 351275224 /nfs/dbraw/zinc/27/52/24/351275224.db2.gz WDTGNYDDCJERKR-UHFFFAOYSA-N 0 1 187.242 2.569 50 0 in-vitro AFAAMN Oc1cc(Cl)ccc1Cl 388512 351276726 /nfs/dbraw/zinc/27/67/26/351276726.db2.gz RANCECPPZPIPNO-UHFFFAOYSA-N 0 1 163.003 2.699 50 0 biogenic,in-man AFAAMN c1coc(CNCc2cccs2)c1 807149 351281786 /nfs/dbraw/zinc/28/17/86/351281786.db2.gz ZIBXJYYJXSSFBJ-UHFFFAOYSA-N 0 1 193.271 2.631 50 0 in-vitro AFAAMN O=Cc1c(O)cc(Cl)cc1Cl 2566019 351312323 /nfs/dbraw/zinc/31/23/23/351312323.db2.gz XFYKHXQQNRESHU-UHFFFAOYSA-N 0 1 191.013 2.512 50 0 in-vitro AFAAMN O=Nc1ccc2ccccc2c1O 3095889 351315744 /nfs/dbraw/zinc/31/57/44/351315744.db2.gz SYUYTOYKQOAVDW-UHFFFAOYSA-N 0 1 173.171 2.943 50 0 AFAAMN C1=C[N@H+]2CC[C@H]1[C@@H](c1ccccc1)C2 4101142 351324643 /nfs/dbraw/zinc/32/46/43/351324643.db2.gz XXXSCUCFBYKATL-QWHCGFSZSA-N 0 1 185.270 2.619 50 0 AFAAMN O=Cc1cc(Cl)c(Cl)cc1O 4290814 351327968 /nfs/dbraw/zinc/32/79/68/351327968.db2.gz RZVJTHXDHLQJIK-UHFFFAOYSA-N 0 1 191.013 2.512 50 0 in-vitro AFAAMN c1ccc2c(c1)ccc1nc[nH]c12 5615360 351346587 /nfs/dbraw/zinc/34/65/87/351346587.db2.gz HCCNHYWZYYIOFM-UHFFFAOYSA-N 0 1 168.199 2.716 50 0 AFAAMN O=Cc1cc2ccccc2[nH]c1=S 6198021 351351348 /nfs/dbraw/zinc/35/13/48/351351348.db2.gz QGNIZTZEZZJHEK-UHFFFAOYSA-N 0 1 189.239 2.710 50 0 AFAAMN c1ccc(Nc2ccncc2)cc1 11535658 351359740 /nfs/dbraw/zinc/35/97/40/351359740.db2.gz DKQSRQLSDPYGCJ-UHFFFAOYSA-N 0 1 170.215 2.825 50 0 in-vitro AFAAMN c1coc([C@H]2NCCc3ccccc32)c1 19375433 351389455 /nfs/dbraw/zinc/38/94/55/351389455.db2.gz NTXMEXFAECISTB-ZDUSSCGKSA-N 0 1 199.253 2.515 50 0 biogenic,in-vitro AFAAMN c1coc([C@@H]2NCCc3ccccc32)c1 19375434 351389544 /nfs/dbraw/zinc/38/95/44/351389544.db2.gz NTXMEXFAECISTB-CYBMUJFWSA-N 0 1 199.253 2.515 50 0 biogenic,in-vitro AFAAMN O=Cc1c(O)ccc(Cl)c1Cl 32166494 351426754 /nfs/dbraw/zinc/42/67/54/351426754.db2.gz MYRBSVRXUYEZPM-UHFFFAOYSA-N 0 1 191.013 2.512 50 0 in-vitro AFAAMN c1ccc(CNCc2ccoc2)cc1 35572355 351451117 /nfs/dbraw/zinc/45/11/17/351451117.db2.gz HYVHSMSLCFIRFA-UHFFFAOYSA-N 0 1 187.242 2.569 50 0 in-vitro AFAAMN CC(C)CNc1cccc2[nH]ncc12 37783838 351473715 /nfs/dbraw/zinc/47/37/15/351473715.db2.gz IJDRCDYEOXUHTM-UHFFFAOYSA-N 0 1 189.262 2.631 50 0 AFAAMN c1csc(CNCc2ccoc2)c1 37900794 351475267 /nfs/dbraw/zinc/47/52/67/351475267.db2.gz IIPSYYNVNLTZEV-UHFFFAOYSA-N 0 1 193.271 2.631 50 0 AFAAMN O=Cc1ccc(O)c(-c2ccccc2)c1 39119199 351493623 /nfs/dbraw/zinc/49/36/23/351493623.db2.gz XIMCLEAEWWYKLY-UHFFFAOYSA-N 0 1 198.221 2.872 50 0 AFAAMN CC(C)CSc1n[nH]c(C(C)C)n1 58023163 351579687 /nfs/dbraw/zinc/57/96/87/351579687.db2.gz JDUMINRRJXNJPX-UHFFFAOYSA-N 0 1 199.323 2.676 50 0 AFAAMN CC(C)CSc1nc(C(C)C)n[nH]1 58023163 351579688 /nfs/dbraw/zinc/57/96/88/351579688.db2.gz JDUMINRRJXNJPX-UHFFFAOYSA-N 0 1 199.323 2.676 50 0 AFAAMN c1ccc2c(c1)Nc1ccncc1O2 104684162 351714892 /nfs/dbraw/zinc/71/48/92/351714892.db2.gz QEMLWYMNHSJNRH-UHFFFAOYSA-N 0 1 184.198 2.931 50 0 AFAAMN CC1=NC(C)(C)Cc2ccccc21 1808707 375285754 /nfs/dbraw/zinc/28/57/54/375285754.db2.gz HFNOAVXTUXLYNM-UHFFFAOYSA-N 0 1 173.259 2.830 50 0 AFAAMN CCOc1ccc(F)c(O)c1Cl 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