smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(F)cc1 ZINC000044946027 525154983 /nfs/dbraw/zinc/15/49/83/525154983.db2.gz RVMSLUYYOYXFQP-UHFFFAOYSA-N 0 1 478.527 2.426 40 0 JEABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)n1 ZINC000044900573 525699361 /nfs/dbraw/zinc/69/93/61/525699361.db2.gz VRKWFADXEHNMJS-INIZCTEOSA-N 0 1 489.579 2.379 40 0 JEABMN Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000020040340 555613354 /nfs/dbraw/zinc/61/33/54/555613354.db2.gz AGBCJUUZKSYMOY-UHFFFAOYSA-N 0 1 489.579 2.299 40 0 JEABMN CCN1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000020080713 555629515 /nfs/dbraw/zinc/62/95/15/555629515.db2.gz NNINXDHXICILSX-DEOSSOPVSA-N 0 1 489.580 2.307 40 0 JEABMN CCN1CCN([C@@H](c2nnnn2C2CCCCC2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019527954 556351961 /nfs/dbraw/zinc/35/19/61/556351961.db2.gz XBIKWMFDBXVVME-JOCHJYFZSA-N 0 1 465.558 2.475 40 0 JEABMN Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c(C)c1 ZINC000030757871 556373909 /nfs/dbraw/zinc/37/39/09/556373909.db2.gz QMFGAJDUXBTTDQ-UHFFFAOYSA-N 0 1 489.579 2.299 40 0 JEABMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(F)c1 ZINC000030868478 556384029 /nfs/dbraw/zinc/38/40/29/556384029.db2.gz GJAYCGPCZVBNNW-UHFFFAOYSA-N 0 1 478.527 2.426 40 0 JEABMN CC(=O)N1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NS(=O)(=O)c5cccc(F)c5)c43)C2)CC1 ZINC000035415767 560081386 /nfs/dbraw/zinc/08/13/86/560081386.db2.gz VBGWNFMRKBLSPR-ZWKOTPCHSA-N 0 1 488.585 2.218 40 0 biogenic,in-vitro JEABMN CCOC(=O)C1C(CN2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036611295 569777511 /nfs/dbraw/zinc/77/75/11/569777511.db2.gz ZJAZNLKEDYBZKW-JTSKRJEESA-N 0 1 489.569 2.288 40 0 JEABMN Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000216410075 569878706 /nfs/dbraw/zinc/87/87/06/569878706.db2.gz NHHFNIPFKPLOGD-UHFFFAOYSA-N 0 1 461.525 2.210 40 0 JEABMN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nnc(C)[nH]3)CC2)cc1C ZINC000222578876 569886216 /nfs/dbraw/zinc/88/62/16/569886216.db2.gz CHDRNQRLUPFONB-UHFFFAOYSA-N 0 1 467.617 2.129 40 0 JEABMN Cc1nnc(SCCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)[nH]1 ZINC000222766332 569890590 /nfs/dbraw/zinc/89/05/90/569890590.db2.gz MGBFLKQFWRWNBY-UHFFFAOYSA-N 0 1 467.617 2.320 40 0 JEABMN COc1ccc(C(=O)NCCSc2nnc(C)[nH]2)cc1S(=O)(=O)NCc1ccccc1 ZINC000222907304 569894117 /nfs/dbraw/zinc/89/41/17/569894117.db2.gz FEERMKHKXBFWDJ-UHFFFAOYSA-N 0 1 461.569 2.122 40 0 JEABMN COc1ccc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)N(C)C ZINC000222910123 569894145 /nfs/dbraw/zinc/89/41/45/569894145.db2.gz WTPCPTXDDCNGMG-UHFFFAOYSA-N 0 1 461.569 2.253 40 0 JEABMN COc1ccc(C(=O)NCCSc2nnc(C)[nH]2)cc1S(=O)(=O)NCCc1ccccc1 ZINC000222928976 569894669 /nfs/dbraw/zinc/89/46/69/569894669.db2.gz VHWPIXAEQRDMFS-UHFFFAOYSA-N 0 1 475.596 2.165 40 0 JEABMN COc1ccc(S(=O)(=O)NCCCN2CCc3ccccc3C2)cc1N1C(=O)CCC1=O ZINC000223339772 569908015 /nfs/dbraw/zinc/90/80/15/569908015.db2.gz ZMWUWNGSBHBOKK-UHFFFAOYSA-N 0 1 457.552 2.075 40 0 JEABMN CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc1 ZINC000224324534 569940602 /nfs/dbraw/zinc/94/06/02/569940602.db2.gz QVLOZZCLASSLKY-UHFFFAOYSA-N 0 1 461.588 2.003 40 0 JEABMN COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nnc(C)[nH]3)CC2)cc1Cl ZINC000226079912 570036368 /nfs/dbraw/zinc/03/63/68/570036368.db2.gz YUUULTNDDHKRRP-UHFFFAOYSA-N 0 1 474.008 2.084 40 0 JEABMN CC(=O)NCC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1N(C)Cc1ccccc1 ZINC000257209679 570110934 /nfs/dbraw/zinc/11/09/34/570110934.db2.gz BRLJCESRIADYQL-SCPDWHHUSA-N 0 1 479.499 2.339 40 0 JEABMN CC(C)N1CCN(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)CC1 ZINC000257233769 570118189 /nfs/dbraw/zinc/11/81/89/570118189.db2.gz GQQORYAIYIPTGE-QHCPKHFHSA-N 0 1 493.656 2.388 40 0 JEABMN CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 ZINC000257255056 570124616 /nfs/dbraw/zinc/12/46/16/570124616.db2.gz KFXSHROATHMOQF-AREMUKBSSA-N 0 1 468.573 2.120 40 0 JEABMN O=C(c1ccc(-c2cncnc2)nc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1 ZINC000257284841 570134040 /nfs/dbraw/zinc/13/40/40/570134040.db2.gz PENLSKUHRHOVAG-SANMLTNESA-N 0 1 469.549 2.124 40 0 JEABMN CN(C)CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257311024 570141724 /nfs/dbraw/zinc/14/17/24/570141724.db2.gz UHPRGCLISRGCNW-QHCPKHFHSA-N 0 1 451.011 2.053 40 0 JEABMN Cc1c(NC(=O)CN2CCO[C@@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)cnn1C ZINC000257344801 570151843 /nfs/dbraw/zinc/15/18/43/570151843.db2.gz ZYRZUSKBPPAISX-OAQYLSRUSA-N 0 1 460.485 2.363 40 0 JEABMN COC(=O)COc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1C ZINC000408591607 570209278 /nfs/dbraw/zinc/20/92/78/570209278.db2.gz ITDFHKJUIWBCJH-UHFFFAOYSA-N 0 1 453.469 2.151 40 0 JEABMN Cc1cn2c(nc3c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n3C)n1CCCN1CCOCC1 ZINC000020815333 195229478 /nfs/dbraw/zinc/22/94/78/195229478.db2.gz RTWBKXRBICWEGK-UHFFFAOYSA-N 0 1 488.951 2.021 40 0 JEABMN COCCCN1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O ZINC000020760256 195217579 /nfs/dbraw/zinc/21/75/79/195217579.db2.gz KCYWLJXGKNZHBW-FYBXHKAZSA-N 0 1 458.518 2.168 40 0 JEABMN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000004772416 523594896 /nfs/dbraw/zinc/59/48/96/523594896.db2.gz YSCJAZHVBGBAJL-RBUKOAKNSA-N 0 1 455.515 2.227 40 0 JEABMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Cl ZINC000044901494 525153970 /nfs/dbraw/zinc/15/39/70/525153970.db2.gz OBWDUCSTAAKBKR-UHFFFAOYSA-N 0 1 495.970 2.336 40 0 JEABMN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1NS(C)(=O)=O ZINC000020453135 526222607 /nfs/dbraw/zinc/22/26/07/526222607.db2.gz WYSFZLPPCXMEFE-UHFFFAOYSA-N 0 1 461.525 2.210 40 0 JEABMN COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C ZINC000013424806 555398966 /nfs/dbraw/zinc/39/89/66/555398966.db2.gz DXQAJVWELUIFSB-ACIOBRDBSA-N 0 1 464.566 2.079 40 0 JEABMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1 ZINC000020040542 555613442 /nfs/dbraw/zinc/61/34/42/555613442.db2.gz IQNAXKNDYYDJAS-UHFFFAOYSA-N 0 1 490.563 2.296 40 0 JEABMN Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1C ZINC000020048369 555618217 /nfs/dbraw/zinc/61/82/17/555618217.db2.gz YKMNGGFSVVIGNF-UHFFFAOYSA-N 0 1 489.579 2.299 40 0 JEABMN COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc(OC)c1OC ZINC000015906086 556063325 /nfs/dbraw/zinc/06/33/25/556063325.db2.gz WHJGKYMUZBYMGY-KHYOSLBOSA-N 0 1 455.389 2.211 40 0 JEABMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 ZINC000026117071 556246666 /nfs/dbraw/zinc/24/66/66/556246666.db2.gz YYKALULELLRZJK-UHFFFAOYSA-N 0 1 450.538 2.468 40 0 JEABMN CCN1CCN([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000019527916 556351571 /nfs/dbraw/zinc/35/15/71/556351571.db2.gz ODEDQNGESUWCPV-SIKLNZKXSA-N 0 1 451.575 2.037 40 0 JEABMN CCN1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000019527948 556351881 /nfs/dbraw/zinc/35/18/81/556351881.db2.gz PMYCOHVMEYFKFB-JOCHJYFZSA-N 0 1 465.558 2.128 40 0 JEABMN CN1[C@@H]2CCN(Cc3ccccc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000035442439 560080035 /nfs/dbraw/zinc/08/00/35/560080035.db2.gz GGYREFJUUKSMNP-WEWMWRJBSA-N 0 1 475.637 2.189 40 0 biogenic,in-vitro JEABMN COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H](CCC(N)=O)N[C@@]23c2cc(Cl)ccc2NC3=O)c1 ZINC000036569300 569776504 /nfs/dbraw/zinc/77/65/04/569776504.db2.gz QUHJTUQGXNKLPX-SVLHDBBDSA-N 0 1 472.929 2.387 40 0 JEABMN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000216403184 569878668 /nfs/dbraw/zinc/87/86/68/569878668.db2.gz FFPKBLRKGPOPFS-UHFFFAOYSA-N 0 1 454.526 2.052 40 0 JEABMN Cc1nnc(SCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)[nH]1 ZINC000222564157 569885867 /nfs/dbraw/zinc/88/58/67/569885867.db2.gz LOGWYOCSSNMCDQ-QGZVFWFLSA-N 0 1 451.618 2.348 40 0 JEABMN COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nnc(C)[nH]3)cc2)c1 ZINC000222735847 569889924 /nfs/dbraw/zinc/88/99/24/569889924.db2.gz RMMMHJQMFGYOLP-UHFFFAOYSA-N 0 1 477.568 2.210 40 0 JEABMN Cc1nnc(SCCNC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)[nH]1 ZINC000222861566 569892969 /nfs/dbraw/zinc/89/29/69/569892969.db2.gz APQZSONOGMNSKP-UHFFFAOYSA-N 0 1 473.624 2.475 40 0 JEABMN O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)s1)c1ccccc1 ZINC000223217016 569903835 /nfs/dbraw/zinc/90/38/35/569903835.db2.gz CYLVBRUAJPMZIH-UHFFFAOYSA-N 0 1 473.580 2.101 40 0 JEABMN O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc2c(c1)OCCO2 ZINC000224278609 569939072 /nfs/dbraw/zinc/93/90/72/569939072.db2.gz OCPUFCCMPKYNPQ-UHFFFAOYSA-N 0 1 453.524 2.375 40 0 JEABMN O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 ZINC000224329735 569940921 /nfs/dbraw/zinc/94/09/21/569940921.db2.gz YRVNFCSRGCITFN-UHFFFAOYSA-N 0 1 452.342 2.348 40 0 JEABMN COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)ccc1C ZINC000224921435 569963491 /nfs/dbraw/zinc/96/34/91/569963491.db2.gz HXDAUBFCCIMCFB-UHFFFAOYSA-N 0 1 456.542 2.278 40 0 JEABMN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2nnc(C)[nH]2)cc1Cl ZINC000226067485 570035438 /nfs/dbraw/zinc/03/54/38/570035438.db2.gz KKHZLIPLIPHKNL-UHFFFAOYSA-N 0 1 461.997 2.084 40 0 JEABMN Cc1cc(NC(=O)CN2CC[N@@H+](Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)nn1C ZINC000257223720 570115168 /nfs/dbraw/zinc/11/51/68/570115168.db2.gz DYPMXGDOQKRKIM-JOCHJYFZSA-N 0 1 476.629 2.200 40 0 JEABMN CC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 ZINC000257237952 570119499 /nfs/dbraw/zinc/11/94/99/570119499.db2.gz HIYNRWGSMUDGFW-SANMLTNESA-N 0 1 468.573 2.120 40 0 JEABMN CC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 ZINC000257237951 570119522 /nfs/dbraw/zinc/11/95/22/570119522.db2.gz HIYNRWGSMUDGFW-AREMUKBSSA-N 0 1 468.573 2.120 40 0 JEABMN CC(C)N1CCN(CC(=O)N2CCC[C@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn32)CC1 ZINC000257247304 570122385 /nfs/dbraw/zinc/12/23/85/570122385.db2.gz IYJIPUQGTTWBKG-NRFANRHFSA-N 0 1 467.618 2.091 40 0 JEABMN COc1ccc(C[N@@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cnccn2)cc1 ZINC000257247981 570122642 /nfs/dbraw/zinc/12/26/42/570122642.db2.gz JBMKRYBHSXAQEM-AZOUXBGGSA-N 0 1 466.513 2.436 40 0 JEABMN COc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)c2cnccn2)cc1 ZINC000257247981 570122643 /nfs/dbraw/zinc/12/26/43/570122643.db2.gz JBMKRYBHSXAQEM-AZOUXBGGSA-N 0 1 466.513 2.436 40 0 JEABMN CC(=O)N1CC[N@@H+](Cc2ccnc(N3CCOCC3)n2)C[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257248010 570122673 /nfs/dbraw/zinc/12/26/73/570122673.db2.gz JBRBFGWOTAIMDB-QFIPXVFZSA-N 0 1 460.582 2.384 40 0 JEABMN CC(=O)N1CCN(Cc2ccnc(N3CCOCC3)n2)C[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257248010 570122674 /nfs/dbraw/zinc/12/26/74/570122674.db2.gz JBRBFGWOTAIMDB-QFIPXVFZSA-N 0 1 460.582 2.384 40 0 JEABMN Cc1cn([C@@H]2CN(C(=O)CCCc3nc4ccc(Cl)cc4[nH]3)CC[C@@]2(C)O)c(=O)[nH]c1=O ZINC000257312166 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