smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(c1ccccc1NS(=O)(=O)c1cccc2nsnc21)S(C)(=O)=O ZINC000531553684 531411025 /nfs/dbraw/zinc/41/10/25/531411025.db2.gz FDXBGBABLSEQSK-UHFFFAOYSA-N 0 2 398.491 1.888 20 10 GDCDLN O=S(=O)(Nc1ccc(F)c(-c2nn[nH]n2)c1)c1cccc2nsnc21 ZINC000738343288 598596002 /nfs/dbraw/zinc/59/60/02/598596002.db2.gz WIVWNFPBPQALHJ-UHFFFAOYSA-N 0 2 377.386 1.811 20 10 GDCDLN C[C@H]1CN(c2ccc(CNC(=O)C[N@@H+]3CCC[C@H]3C(=O)[O-])cc2F)C[C@H](C)O1 ZINC000736826544 600217967 /nfs/dbraw/zinc/21/79/67/600217967.db2.gz PZCNNXWBSVCHGE-DEYYWGMASA-N 0 2 393.459 1.605 20 10 GDCDLN C[C@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCC[C@H]3C(=O)[O-])cc2F)C[C@H](C)O1 ZINC000736826544 600217968 /nfs/dbraw/zinc/21/79/68/600217968.db2.gz PZCNNXWBSVCHGE-DEYYWGMASA-N 0 2 393.459 1.605 20 10 GDCDLN O=C([O-])c1cc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)c[nH]1 ZINC000833298455 601788760 /nfs/dbraw/zinc/78/87/60/601788760.db2.gz VMKHKDIEAAXBSU-UKTHLTGXSA-N 0 2 381.479 1.636 20 10 GDCDLN CCNC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000785408410 654916668 /nfs/dbraw/zinc/91/66/68/654916668.db2.gz ROINHSSDCJKDOD-UHFFFAOYSA-N 0 2 384.435 1.547 20 10 GDCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2cc(F)cc(F)c2)ccc1O ZINC000790406476 655047847 /nfs/dbraw/zinc/04/78/47/655047847.db2.gz PLJPTCGVWMGSFU-UHFFFAOYSA-N 0 2 378.378 1.379 20 10 GDCDLN CNS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc3nonc32)c1C ZINC000765107923 655230374 /nfs/dbraw/zinc/23/03/74/655230374.db2.gz ZPBMLZVVDLVDNK-UHFFFAOYSA-N 0 2 382.423 1.240 20 10 GDCDLN CC(C)(CO)ONC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000297229208 531771916 /nfs/dbraw/zinc/77/19/16/531771916.db2.gz OJGJMICEOXHWLA-UHFFFAOYSA-N 0 2 386.451 1.687 20 10 GDCDLN O=S(=O)(Nc1ccc(Cl)c(-c2nn[nH]n2)c1)c1cccc2nonc21 ZINC000823589020 607001078 /nfs/dbraw/zinc/00/10/78/607001078.db2.gz IQOYQCUOKVQODE-UHFFFAOYSA-N 0 2 377.773 1.857 20 10 GDCDLN C[C@H]1CN(c2nccnc2-c2nn[nH]n2)CCN1Cc1ccc(N(C)C)c(F)c1 ZINC000824999580 608834143 /nfs/dbraw/zinc/83/41/43/608834143.db2.gz IBABHCDZCMNAIV-ZDUSSCGKSA-N 0 2 397.462 1.573 20 10 GDCDLN Cn1cc(-c2csc(NS(=O)(=O)c3cnn([C@@H]4CCOC4)c3)n2)cn1 ZINC000751590207 654900356 /nfs/dbraw/zinc/90/03/56/654900356.db2.gz SKOUEUFLTKWUMC-LLVKDONJSA-N 0 2 380.455 1.502 20 10 GDCDLN O=S1(=O)NC[C@@H]2CN(Cc3cc(Cl)cc(Br)c3O)CCN21 ZINC000897275229 658837635 /nfs/dbraw/zinc/83/76/35/658837635.db2.gz HTVSLCZACZHEBJ-SNVBAGLBSA-N 0 2 396.694 1.142 20 10 GDCDLN Cn1cc(-c2csc(NS(=O)(=O)c3cccc(-c4nn[nH]n4)c3)n2)cn1 ZINC000822604291 599234478 /nfs/dbraw/zinc/23/44/78/599234478.db2.gz BWTPSYYTZZKPJQ-UHFFFAOYSA-N 0 2 388.438 1.525 20 10 GDCDLN CN(C)c1ccc(C[N@H+](C)CN2C(=O)NC3(CCN(C(=O)[O-])CC3)C2=O)cc1 ZINC000739708718 603046779 /nfs/dbraw/zinc/04/67/79/603046779.db2.gz AKZMHCZOGGTMJC-UHFFFAOYSA-N 0 2 389.456 1.206 20 10 GDCDLN CN(C)c1ccc(C[N@@H+](C)CN2C(=O)NC3(CCN(C(=O)[O-])CC3)C2=O)cc1 ZINC000739708718 603046782 /nfs/dbraw/zinc/04/67/82/603046782.db2.gz AKZMHCZOGGTMJC-UHFFFAOYSA-N 0 2 389.456 1.206 20 10 GDCDLN Cc1[nH+]c(C(=O)[O-])cn1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000832995330 604794536 /nfs/dbraw/zinc/79/45/36/604794536.db2.gz DDSXOSUNJIKUFZ-UHFFFAOYSA-N 0 2 376.388 1.182 20 10 GDCDLN COC(=O)[C@H](C)OC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000785413252 654916694 /nfs/dbraw/zinc/91/66/94/654916694.db2.gz NXAWQKOSTILAKA-VIFPVBQESA-N 0 2 385.419 1.973 20 10 GDCDLN Cc1ccc(NS(C)(=O)=O)c(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000765099577 655229883 /nfs/dbraw/zinc/22/98/83/655229883.db2.gz VOIBIYNDPFUKNR-UHFFFAOYSA-N 0 2 382.423 1.704 20 10 GDCDLN CNS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc(O)cc1SC ZINC000799544017 655294131 /nfs/dbraw/zinc/29/41/31/655294131.db2.gz ZSJISRSQFJLKRJ-UHFFFAOYSA-N 0 2 388.492 1.823 20 10 GDCDLN C[C@H](NC(=O)[C@H](C)[NH2+]Cc1cc(Cl)cc(Br)c1O)C(=O)[O-] ZINC001599898072 984778208 /nfs/dbraw/zinc/77/82/08/984778208.db2.gz ACTFYQPKPWYISC-BQBZGAKWSA-N 0 2 379.638 1.876 20 10 GDCDLN O=C(NC[C@H](O)C1CC1)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000269868005 531789394 /nfs/dbraw/zinc/78/93/94/531789394.db2.gz TVOLHULRMOEPED-AWEZNQCLSA-N 0 2 382.463 1.755 20 10 GDCDLN Cc1nn(C)cc1S(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000288386551 532287052 /nfs/dbraw/zinc/28/70/52/532287052.db2.gz JJWNZVQBQCWMFU-UHFFFAOYSA-N 0 2 378.863 1.554 20 10 GDCDLN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1 ZINC000818112305 597470288 /nfs/dbraw/zinc/47/02/88/597470288.db2.gz AIAIFEGSKPRVAF-HZSPNIEDSA-N 0 2 381.448 1.460 20 10 GDCDLN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1 ZINC000818112305 597470292 /nfs/dbraw/zinc/47/02/92/597470292.db2.gz AIAIFEGSKPRVAF-HZSPNIEDSA-N 0 2 381.448 1.460 20 10 GDCDLN CN1CC[NH+](C[C@@H]2CN(c3ccc(/C=C\C(=O)[O-])cc3[N+](=O)[O-])CCO2)CC1 ZINC000737525941 600228240 /nfs/dbraw/zinc/22/82/40/600228240.db2.gz IHLZBVJIYFTGJE-OICCZTGUSA-N 0 2 390.440 1.145 20 10 GDCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(C(C)=O)cc2)ccc1O ZINC000790406759 655048141 /nfs/dbraw/zinc/04/81/41/655048141.db2.gz GWBOWDNXCFMQLE-UHFFFAOYSA-N 0 2 384.435 1.304 20 10 GDCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2cc(F)cc(Cl)c2)ccc1O ZINC000790408420 655048393 /nfs/dbraw/zinc/04/83/93/655048393.db2.gz YNKNZMPEZBSMMO-UHFFFAOYSA-N 0 2 394.833 1.894 20 10 GDCDLN CN1CC[NH+](C[C@H]2CN(c3ccc(/C=C\C(=O)[O-])cc3[N+](=O)[O-])CCO2)CC1 ZINC000737525939 600228327 /nfs/dbraw/zinc/22/83/27/600228327.db2.gz IHLZBVJIYFTGJE-IMMZDGJCSA-N 0 2 390.440 1.145 20 10 GDCDLN Cc1cc(C(=O)OCc2n[nH]c(=O)[nH]2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000826261625 608446525 /nfs/dbraw/zinc/44/65/25/608446525.db2.gz LOMLYYFQNXSPPD-UHFFFAOYSA-N 0 2 380.368 1.455 20 10 GDCDLN NS(=O)(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)cc1 ZINC000748689749 654810074 /nfs/dbraw/zinc/81/00/74/654810074.db2.gz GXQPRDLDJPWRFT-UHFFFAOYSA-N 0 2 396.475 1.653 20 10 GDCDLN O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc3c(c2)S(=O)(=O)CC3)ccc1O ZINC000753519863 654952101 /nfs/dbraw/zinc/95/21/01/654952101.db2.gz CEKAOROOQWJVAH-UHFFFAOYSA-N 0 2 384.391 1.431 20 10 GDCDLN COc1ccc(N2CC[NH+](CCNC(=O)c3cc(C)c(C(=O)[O-])o3)CC2)cc1 ZINC001599585166 993603713 /nfs/dbraw/zinc/60/37/13/993603713.db2.gz NSPUBSOHQOVYQX-UHFFFAOYSA-N 0 2 387.436 1.847 20 10 GDCDLN CCNc1nc2nnc(SCC(=O)NOC/C=C/Cl)n2c(NCC)n1 ZINC000291972929 531326119 /nfs/dbraw/zinc/32/61/19/531326119.db2.gz YMYDXHUJXDHSQY-AATRIKPKSA-N 0 2 386.869 1.275 20 10 GDCDLN CC(C)(O)CONC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000278756969 531386092 /nfs/dbraw/zinc/38/60/92/531386092.db2.gz WBBBWNKKCRDHJK-UHFFFAOYSA-N 0 2 386.451 1.687 20 10 GDCDLN O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1ccc(-c2nn[nH]n2)nc1 ZINC000738339343 598438533 /nfs/dbraw/zinc/43/85/33/598438533.db2.gz LWDIHAHTUZWWCJ-UHFFFAOYSA-N 0 2 386.422 1.581 20 10 GDCDLN C[C@@H]1CN(c2ccc(CNC(=O)C[N@@H+]3CCC[C@@H]3C(=O)[O-])cc2F)C[C@H](C)O1 ZINC000736826557 600440514 /nfs/dbraw/zinc/44/05/14/600440514.db2.gz PZCNNXWBSVCHGE-QWQRMKEZSA-N 0 2 393.459 1.605 20 10 GDCDLN C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCC[C@@H]3C(=O)[O-])cc2F)C[C@H](C)O1 ZINC000736826557 600440517 /nfs/dbraw/zinc/44/05/17/600440517.db2.gz PZCNNXWBSVCHGE-QWQRMKEZSA-N 0 2 393.459 1.605 20 10 GDCDLN Cn1cc(N2CC[N@H+](Cc3c(O)c(C(=O)[O-])cc4ccccc43)CC2=O)cn1 ZINC000833047677 601400445 /nfs/dbraw/zinc/40/04/45/601400445.db2.gz XFVPOKBKSNBPFL-UHFFFAOYSA-N 0 2 380.404 1.826 20 10 GDCDLN Cn1cc(N2CC[N@@H+](Cc3c(O)c(C(=O)[O-])cc4ccccc43)CC2=O)cn1 ZINC000833047677 601400447 /nfs/dbraw/zinc/40/04/47/601400447.db2.gz XFVPOKBKSNBPFL-UHFFFAOYSA-N 0 2 380.404 1.826 20 10 GDCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2cnc(Cl)c(C)c2)ccc1O ZINC000790404531 655047769 /nfs/dbraw/zinc/04/77/69/655047769.db2.gz FCVYWINMZDYPER-UHFFFAOYSA-N 0 2 391.858 1.458 20 10 GDCDLN CC[N@H+](CCS(=O)(=O)CC(=O)[O-])Cc1cc(Br)ccc1O ZINC000287180287 950526136 /nfs/dbraw/zinc/52/61/36/950526136.db2.gz KBMHAJZHTICPNE-UHFFFAOYSA-N 0 2 380.260 1.476 20 10 GDCDLN CC[N@@H+](CCS(=O)(=O)CC(=O)[O-])Cc1cc(Br)ccc1O ZINC000287180287 950526147 /nfs/dbraw/zinc/52/61/47/950526147.db2.gz KBMHAJZHTICPNE-UHFFFAOYSA-N 0 2 380.260 1.476 20 10 GDCDLN C[C@H]([NH2+]CCC(=O)NCCC(=O)[O-])c1cc(Br)c(F)cc1O ZINC001593261903 994551199 /nfs/dbraw/zinc/55/11/99/994551199.db2.gz NTFUUBFPMAGSOD-QMMMGPOBSA-N 0 2 377.210 1.925 20 10 GDCDLN COCC(COC)N1CC[NH+](Cc2c3cc(F)ccc3n(C)c2C(=O)[O-])CC1 ZINC001599164685 998521255 /nfs/dbraw/zinc/52/12/55/998521255.db2.gz PPEZDIQGVKHYTI-UHFFFAOYSA-N 0 2 393.459 1.795 20 10 GDCDLN CC1=C(Cl)C(C(=O)Nc2nc(-c3ccncc3)n[nH]2)=S=C1S(N)(=O)=O ZINC000366623816 531763918 /nfs/dbraw/zinc/76/39/18/531763918.db2.gz WRPABOZRZHDOIE-UHFFFAOYSA-N 0 2 398.857 1.887 20 10 GDCDLN CCn1nccc1S(=O)(=O)Nc1nc(-c2c[nH]c(C(=O)OC)c2)cs1 ZINC000769847165 654486524 /nfs/dbraw/zinc/48/65/24/654486524.db2.gz KCNCKTHJYSNBPH-UHFFFAOYSA-N 0 2 381.439 1.942 20 10 GDCDLN C[C@@H](O)C(=O)N1CCN(Cc2cc(Cl)cc(Br)c2O)CC1 ZINC000894069013 658501962 /nfs/dbraw/zinc/50/19/62/658501962.db2.gz YRPMIZKJJRDZRP-SECBINFHSA-N 0 2 377.666 1.833 20 10 GDCDLN Cn1nccc1S(=O)(=O)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000727245025 654870787 /nfs/dbraw/zinc/87/07/87/654870787.db2.gz SHBHJQHAGDNEIY-UHFFFAOYSA-N 0 2 398.491 1.748 20 10 GDCDLN Cc1c(NS(=O)(=O)c2cccc3nsnc32)cccc1S(N)(=O)=O ZINC000055650708 530710727 /nfs/dbraw/zinc/71/07/27/530710727.db2.gz KQOYWNANIWXWOZ-UHFFFAOYSA-N 0 2 384.464 1.448 20 10 GDCDLN CNS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cn(CC(C)C)cn2)cc1 ZINC000281994282 531689566 /nfs/dbraw/zinc/68/95/66/531689566.db2.gz NRDBVIOCITVMFT-UHFFFAOYSA-N 0 2 387.487 1.216 20 10 GDCDLN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cn3c(n2)CCCC3)cc1 ZINC000371597990 532023411 /nfs/dbraw/zinc/02/34/11/532023411.db2.gz RLNIZJNCRGUWJJ-UHFFFAOYSA-N 0 2 384.483 1.782 20 10 GDCDLN CN1CC[NH+](C[C@H]2CN(c3ccc(/C=C/C(=O)[O-])cc3[N+](=O)[O-])CCO2)CC1 ZINC000737525942 600228340 /nfs/dbraw/zinc/22/83/40/600228340.db2.gz IHLZBVJIYFTGJE-WMHVBEDNSA-N 0 2 390.440 1.145 20 10 GDCDLN CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCN(C(=O)[O-])CC1(C)C)cc2=O ZINC000827355840 603916404 /nfs/dbraw/zinc/91/64/04/603916404.db2.gz LFWJEFUHFSYOBX-UHFFFAOYSA-N 0 2 377.401 1.186 20 10 GDCDLN CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCN(C(=O)[O-])CC1(C)C)cc2=O ZINC000827355840 603916408 /nfs/dbraw/zinc/91/64/08/603916408.db2.gz LFWJEFUHFSYOBX-UHFFFAOYSA-N 0 2 377.401 1.186 20 10 GDCDLN Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)NCc1ccc(O)c(O)c1 ZINC000822004453 607191882 /nfs/dbraw/zinc/19/18/82/607191882.db2.gz HQNNIFMJQCHMFG-UHFFFAOYSA-N 0 2 384.396 1.244 20 10 GDCDLN CNS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc3nsnc32)c1C ZINC000532206831 650019097 /nfs/dbraw/zinc/01/90/97/650019097.db2.gz VGRHDMWPTMLANQ-UHFFFAOYSA-N 0 2 398.491 1.709 20 10 GDCDLN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cnn2C)cc1 ZINC000797429443 655241798 /nfs/dbraw/zinc/24/17/98/655241798.db2.gz PVDCFKDLZWAORK-UHFFFAOYSA-N 0 2 378.863 1.636 20 10 GDCDLN COc1cc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)ccc1O ZINC000797819441 655249404 /nfs/dbraw/zinc/24/94/04/655249404.db2.gz JFFUIUHUOUCMRH-UHFFFAOYSA-N 0 2 375.399 1.744 20 10 GDCDLN C[C@@H]([NH2+]CCC(=O)NCCC(=O)[O-])c1cc(Br)c(F)cc1O ZINC001593261902 994550664 /nfs/dbraw/zinc/55/06/64/994550664.db2.gz NTFUUBFPMAGSOD-MRVPVSSYSA-N 0 2 377.210 1.925 20 10 GDCDLN O=S(=O)(Nc1nc(-c2ccco2)cs1)c1ccc(-c2nn[nH]n2)nc1 ZINC000738337854 598438841 /nfs/dbraw/zinc/43/88/41/598438841.db2.gz AHCGJQRYJWZOLH-UHFFFAOYSA-N 0 2 375.395 1.779 20 10 GDCDLN COC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3cnn(C)c3)cs2)cn1 ZINC000769673277 654477505 /nfs/dbraw/zinc/47/75/05/654477505.db2.gz XHDFYIVALASTSA-UHFFFAOYSA-N 0 2 379.423 1.526 20 10 GDCDLN CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000765013297 655226649 /nfs/dbraw/zinc/22/66/49/655226649.db2.gz HABZLCGZBPFVIG-UHFFFAOYSA-N 0 2 382.423 1.274 20 10 GDCDLN C[C@H](O)C(=O)N1CCN(Cc2cc(Cl)cc(Br)c2O)CC1 ZINC000894069014 658502077 /nfs/dbraw/zinc/50/20/77/658502077.db2.gz YRPMIZKJJRDZRP-VIFPVBQESA-N 0 2 377.666 1.833 20 10 GDCDLN C[C@H]([NH2+]CCC(=O)NCCC(=O)[O-])c1cc(Br)cc(F)c1O ZINC001593262230 994553383 /nfs/dbraw/zinc/55/33/83/994553383.db2.gz 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