smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2ccon2)s1 ZINC000001034294 817374525 /nfs/dbraw/zinc/37/45/25/817374525.db2.gz YOODSUWDPWJKIE-UHFFFAOYSA-N 0 2 389.502 4.194 50 0 GIAALN Cc1cnn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c1 ZINC000002731559 817399054 /nfs/dbraw/zinc/39/90/54/817399054.db2.gz DOJPUXARTUYGOR-CYBMUJFWSA-N 0 2 399.911 4.294 50 0 GIAALN O=S(=O)(Nc1nnc(Cl)c2ccccc21)c1cccc(C(F)(F)F)c1 ZINC000328594041 203757548 /nfs/dbraw/zinc/75/75/48/203757548.db2.gz KLNZXWNIBZNCTH-UHFFFAOYSA-N 0 2 387.770 4.103 50 0 GIAALN Cc1ccnn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 ZINC000002731198 203958130 /nfs/dbraw/zinc/95/81/30/203958130.db2.gz KFUPFHIAEKWUED-CYBMUJFWSA-N 0 2 399.911 4.294 50 0 GIAALN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C)c1 ZINC000004548548 204051740 /nfs/dbraw/zinc/05/17/40/204051740.db2.gz IAUMYGDVNXOIHK-UHFFFAOYSA-N 0 2 398.459 4.496 50 0 GIAALN Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000004550377 204051997 /nfs/dbraw/zinc/05/19/97/204051997.db2.gz KZVVLISYICITEA-UHFFFAOYSA-N 0 2 377.451 4.249 50 0 GIAALN O=C(CCCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccccc1Cl ZINC000004544785 204052385 /nfs/dbraw/zinc/05/23/85/204052385.db2.gz VIURNITYSJMYPU-UHFFFAOYSA-N 0 2 377.799 4.014 50 0 GIAALN O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000006270576 204173422 /nfs/dbraw/zinc/17/34/22/204173422.db2.gz HXNICENPZAJADH-UHFFFAOYSA-N 0 2 392.889 4.455 50 0 GIAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000007615818 204243324 /nfs/dbraw/zinc/24/33/24/204243324.db2.gz MITGYEKQRUMABU-UHFFFAOYSA-N 0 2 381.862 4.142 50 0 GIAALN CCCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cc(C)ccc3nc21 ZINC000009014177 204296904 /nfs/dbraw/zinc/29/69/04/204296904.db2.gz NOQDNUQVFDZZGM-UHFFFAOYSA-N 0 2 394.500 4.494 50 0 GIAALN Cc1nc(Nc2ncc3c(n2)C[C@H](c2ccccc2)CC3=O)nc2ccccc12 ZINC000009357560 204308527 /nfs/dbraw/zinc/30/85/27/204308527.db2.gz ARZIQRABMBRULR-INIZCTEOSA-N 0 2 381.439 4.385 50 0 GIAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)ccc1C ZINC000009646304 204317580 /nfs/dbraw/zinc/31/75/80/204317580.db2.gz XDKFSTPNTROZJN-UHFFFAOYSA-N 0 2 375.471 4.106 50 0 GIAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3cccc(Br)c3)s2)n[nH]1 ZINC000009686609 204320786 /nfs/dbraw/zinc/32/07/86/204320786.db2.gz DJWMOOQMXJQEMB-UHFFFAOYSA-N 0 2 398.307 4.010 50 0 GIAALN CCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3cc(C)ccc3nc21 ZINC000009088239 204298657 /nfs/dbraw/zinc/29/86/57/204298657.db2.gz WKXGMLUEFMRDCY-UHFFFAOYSA-N 0 2 398.463 4.243 50 0 GIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccc4ccccc43)nn1C)C2 ZINC000032074998 204909396 /nfs/dbraw/zinc/90/93/96/204909396.db2.gz LWUJFJIWVAGYEO-UHFFFAOYSA-N 0 2 399.450 4.414 50 0 GIAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1Cl ZINC000037133236 205021015 /nfs/dbraw/zinc/02/10/15/205021015.db2.gz WLOAUMBSBWRUQD-UHFFFAOYSA-N 0 2 392.889 4.455 50 0 GIAALN O=C(Nc1ccccc1Cl)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000046895313 205108615 /nfs/dbraw/zinc/10/86/15/205108615.db2.gz HWCTXWRYPKDBEL-UHFFFAOYSA-N 0 2 392.889 4.455 50 0 GIAALN Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000046057665 205102776 /nfs/dbraw/zinc/10/27/76/205102776.db2.gz DCFAAAIMWZBACH-LBPRGKRZSA-N 0 2 389.839 4.343 50 0 GIAALN Cc1nn(-c2ccc(F)cc2)c2c1C(C(=O)c1ccc(Cl)s1)CC(=O)N2 ZINC000046057665 205102780 /nfs/dbraw/zinc/10/27/80/205102780.db2.gz DCFAAAIMWZBACH-LBPRGKRZSA-N 0 2 389.839 4.343 50 0 GIAALN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)c1ccc(SC(F)(F)F)cc1 ZINC000060347167 205182027 /nfs/dbraw/zinc/18/20/27/205182027.db2.gz JVCCZHXPLUIJBI-UHFFFAOYSA-N 0 2 381.335 4.306 50 0 GIAALN Cc1nc(-c2ccc(F)cc2)sc1C(=O)/N=c1/ccc(-c2ccccc2)n[nH]1 ZINC000079055693 205380971 /nfs/dbraw/zinc/38/09/71/205380971.db2.gz CSGQDLBGZXDKSN-UHFFFAOYSA-N 0 2 390.443 4.389 50 0 GIAALN CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNC(=O)Nc1cccc(F)c1 ZINC000225662138 206063469 /nfs/dbraw/zinc/06/34/69/206063469.db2.gz HCLMVCYWXNOOJE-IBGZPJMESA-N 0 2 396.466 4.070 50 0 GIAALN COc1cc2[nH]c(=S)n(CCc3c[nH]c4ccccc34)c(=O)c2cc1OC ZINC000239235273 206125166 /nfs/dbraw/zinc/12/51/66/206125166.db2.gz VRGSIYNRZKGCIZ-UHFFFAOYSA-N 0 2 381.457 4.213 50 0 GIAALN Cc1ccccc1C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000000692589 570218297 /nfs/dbraw/zinc/21/82/97/570218297.db2.gz QMYFNMYPWOEWAQ-UHFFFAOYSA-N 0 2 385.055 4.478 50 0 GIAALN CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccc(Br)cc1 ZINC000100134621 570266911 /nfs/dbraw/zinc/26/69/11/570266911.db2.gz FXECRYWRXMOMLZ-UHFFFAOYSA-N 0 2 383.249 4.116 50 0 GIAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(Br)cc1 ZINC000100134621 570266915 /nfs/dbraw/zinc/26/69/15/570266915.db2.gz FXECRYWRXMOMLZ-UHFFFAOYSA-N 0 2 383.249 4.116 50 0 GIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000001786887 570268361 /nfs/dbraw/zinc/26/83/61/570268361.db2.gz SHDNABZPSSAOFE-UHFFFAOYSA-N 0 2 396.516 4.119 50 0 GIAALN Cc1ccc(Cn2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cn2)cc1 ZINC000014230271 570302681 /nfs/dbraw/zinc/30/26/81/570302681.db2.gz MDTQQAZIAOBDQF-UHFFFAOYSA-N 0 2 396.299 4.347 50 0 GIAALN O=C(C=C(O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1 ZINC000105472484 570304871 /nfs/dbraw/zinc/30/48/71/570304871.db2.gz LZCQYRFVCQGDFG-UHFFFAOYSA-N 0 2 375.755 4.201 50 0 GIAALN CCc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CC4)n3)cs2)cc1 ZINC000035557038 570395971 /nfs/dbraw/zinc/39/59/71/570395971.db2.gz QJGHBHCILXBJTB-UHFFFAOYSA-N 0 2 375.475 4.039 50 0 GIAALN CC(C)(C)c1cc(NS(=O)(=O)/C=C/c2ccc(Br)cc2)on1 ZINC000072301873 570505745 /nfs/dbraw/zinc/50/57/45/570505745.db2.gz CEQOKLXDGCWNJF-CMDGGOBGSA-N 0 2 385.283 4.147 50 0 GIAALN Cc1cc(C)n(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 ZINC000002731624 570511592 /nfs/dbraw/zinc/51/15/92/570511592.db2.gz ZYCQUKMHUCEVRE-UHFFFAOYSA-N 0 2 399.911 4.042 50 0 GIAALN C[C@@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccc2c(c1)CCCC2 ZINC000018212614 570810731 /nfs/dbraw/zinc/81/07/31/570810731.db2.gz IALHKMBOBXFBLN-MRXNPFEDSA-N 0 2 396.556 4.357 50 0 GIAALN Cc1csc(-n2[nH]c(C)c(CCC(=O)Nc3ccc(C)c(Cl)c3)c2=O)n1 ZINC000101832790 570836684 /nfs/dbraw/zinc/83/66/84/570836684.db2.gz YCDCBDLZMYVBHJ-UHFFFAOYSA-N 0 2 390.896 4.184 50 0 GIAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc2oc3ccccc3c2c1 ZINC000032854845 570855280 /nfs/dbraw/zinc/85/52/80/570855280.db2.gz ORVIBKREOSWVHX-UHFFFAOYSA-N 0 2 387.438 4.235 50 0 GIAALN O=c1/c(=C\c2c(Cl)cc(Cl)c(O)c2Cl)sc2nc3ccccc3n12 ZINC000016545570 570927463 /nfs/dbraw/zinc/92/74/63/570927463.db2.gz KAHKCHVUDMTLRG-LFYBBSHMSA-N 0 2 397.670 4.123 50 0 GIAALN CCSc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1 ZINC000033298860 570962972 /nfs/dbraw/zinc/96/29/72/570962972.db2.gz RUMWKUKWQOKHCY-UHFFFAOYSA-N 0 2 386.470 4.487 50 0 GIAALN C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)[nH]c(=S)n(C1CCCC1)c2=O ZINC000002971718 817410234 /nfs/dbraw/zinc/41/02/34/817410234.db2.gz LVIVTDWEWPNHJZ-DYVFJYSZSA-N 0 2 385.533 4.109 50 0 GIAALN Cc1ccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc2c1 ZINC000004777114 204075914 /nfs/dbraw/zinc/07/59/14/204075914.db2.gz UYIDEMXOMBUFSO-AWEZNQCLSA-N 0 2 385.427 4.286 50 0 GIAALN CC(C)[C@H]1Cc2c(sc3[nH]c(=S)n(CCc4ccccc4)c(=O)c23)CO1 ZINC000004903790 204088466 /nfs/dbraw/zinc/08/84/66/204088466.db2.gz RSWYAHGXUGTFCL-OAHLLOKOSA-N 0 2 386.542 4.461 50 0 GIAALN CC(C)[C@@H]1Cc2c(sc3[nH]c(=S)n(CCc4ccccc4)c(=O)c23)CO1 ZINC000004903781 204089117 /nfs/dbraw/zinc/08/91/17/204089117.db2.gz RSWYAHGXUGTFCL-HNNXBMFYSA-N 0 2 386.542 4.461 50 0 GIAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(C)cc(C)c1 ZINC000007428360 204241534 /nfs/dbraw/zinc/24/15/34/204241534.db2.gz WBKVAALYDPTBAD-UHFFFAOYSA-N 0 2 393.461 4.245 50 0 GIAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000007615945 204243299 /nfs/dbraw/zinc/24/32/99/204243299.db2.gz PCWGONLYKAOLGL-UHFFFAOYSA-N 0 2 397.424 4.157 50 0 GIAALN COc1ccc(NS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)s2)cc1Cl ZINC000009686815 204321388 /nfs/dbraw/zinc/32/13/88/204321388.db2.gz AYZGZGNBMIIQQA-UHFFFAOYSA-N 0 2 397.909 4.218 50 0 GIAALN COc1ccc(NS(=O)(=O)c2cc(-c3ccnn3C(C)C)cs2)c(C)c1 ZINC000065112526 205211223 /nfs/dbraw/zinc/21/12/23/205211223.db2.gz ZHZSJSSXHVDCOO-UHFFFAOYSA-N 0 2 391.518 4.310 50 0 GIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c(C(C)C)nc2sc(C)cn21 ZINC000065183523 205215551 /nfs/dbraw/zinc/21/55/51/205215551.db2.gz QXFIAYQZXCDYDV-UHFFFAOYSA-N 0 2 399.925 4.290 50 0 GIAALN CCOc1ccccc1NS(=O)(=O)c1c(C)sc(C)c1-c1ccno1 ZINC000064845196 205198300 /nfs/dbraw/zinc/19/83/00/205198300.db2.gz HFEZKGSGIFRMJF-UHFFFAOYSA-N 0 2 378.475 4.219 50 0 GIAALN Cc1cc(NS(=O)(=O)c2ccc3ccccc3c2)n(-c2ccc(F)cc2)n1 ZINC000028577173 206045861 /nfs/dbraw/zinc/04/58/61/206045861.db2.gz XODHIMDJUSDDCE-UHFFFAOYSA-N 0 2 381.432 4.274 50 0 GIAALN O=S(=O)(Nc1nccc(Oc2ccccc2)n1)c1c(Cl)cccc1Cl ZINC000225743538 206073342 /nfs/dbraw/zinc/07/33/42/206073342.db2.gz HOTMYLLXHPRLQT-UHFFFAOYSA-N 0 2 396.255 4.377 50 0 GIAALN CC(C)C[C@@H]1c2c(O)n(-c3ccc(Cl)cc3)c(O)c2ON1c1ccccc1 ZINC000226988243 206100591 /nfs/dbraw/zinc/10/05/91/206100591.db2.gz BIBIMNXLUWFCTR-GUDVDZBRSA-N 0 2 384.863 4.065 50 0 GIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)C(C)C)cc3s2)cc1 ZINC000015729315 570221380 /nfs/dbraw/zinc/22/13/80/570221380.db2.gz AFPXDZQDQIGSHI-UHFFFAOYSA-N 0 2 389.502 4.000 50 0 GIAALN Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(C)cc1 ZINC000000947349 570231125 /nfs/dbraw/zinc/23/11/25/570231125.db2.gz ZYUAQJKKGOIQEY-UHFFFAOYSA-N 0 2 378.906 4.303 50 0 GIAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)cc1F ZINC000098073047 570263166 /nfs/dbraw/zinc/26/31/66/570263166.db2.gz HOFPKHKMPVVKPT-UHFFFAOYSA-N 0 2 378.650 4.351 50 0 GIAALN Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000001515421 570264645 /nfs/dbraw/zinc/26/46/45/570264645.db2.gz KMRIBBFVESYISD-UHFFFAOYSA-N 0 2 390.468 4.483 50 0 GIAALN Cc1cc(NC(=O)C(C)C)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862138 570278788 /nfs/dbraw/zinc/27/87/88/570278788.db2.gz MTMMQWVQKBMYBH-UHFFFAOYSA-N 0 2 389.502 4.000 50 0 GIAALN O=C([O-])[C@H]1CS[C@H](c2cccc(OCc3c(Cl)cccc3Cl)c2)[NH2+]1 ZINC000000718661 570303469 /nfs/dbraw/zinc/30/34/69/570303469.db2.gz TUAYBXDAXJXDSJ-HZPDHXFCSA-N 0 2 384.284 4.361 50 0 GIAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cccc(Cl)c1 ZINC000023172623 570347672 /nfs/dbraw/zinc/34/76/72/570347672.db2.gz ZUOSCHRPUKLXJP-UHFFFAOYSA-N 0 2 392.889 4.455 50 0 GIAALN O=S(=O)([N-]c1ccccc1-c1cn2c([nH+]1)CCCC2)c1ccc(Cl)s1 ZINC000575620195 570369030 /nfs/dbraw/zinc/36/90/30/570369030.db2.gz ONFMVZCKOLEYOB-UHFFFAOYSA-N 0 2 393.921 4.402 50 0 GIAALN O=S(=O)(Nc1ccccc1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557628 570396343 /nfs/dbraw/zinc/39/63/43/570396343.db2.gz RJABKRNMZCCQOM-UHFFFAOYSA-N 0 2 375.475 4.257 50 0 GIAALN Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C ZINC000013680451 570773062 /nfs/dbraw/zinc/77/30/62/570773062.db2.gz PALVJQSRMGHZEU-UHFFFAOYSA-N 0 2 386.498 4.418 50 0 GIAALN CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000013679335 570773077 /nfs/dbraw/zinc/77/30/77/570773077.db2.gz PUJOQLGKKBMQQC-UHFFFAOYSA-N 0 2 386.498 4.364 50 0 GIAALN O=S(=O)(Nc1cccc2cccnc21)c1c(F)cc(F)cc1Br ZINC000012526235 570830700 /nfs/dbraw/zinc/83/07/00/570830700.db2.gz SAYGECZQAHQBPF-UHFFFAOYSA-N 0 2 399.216 4.076 50 0 GIAALN COc1cc(OC)c(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Cl ZINC000014249062 570838053 /nfs/dbraw/zinc/83/80/53/570838053.db2.gz PFVKXUNXDZTISC-UHFFFAOYSA-N 0 2 395.786 4.177 50 0 GIAALN CSc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000012544747 570845078 /nfs/dbraw/zinc/84/50/78/570845078.db2.gz BRGXJEDVRMAXTA-UHFFFAOYSA-N 0 2 394.262 4.250 50 0 GIAALN COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c(OC)c1 ZINC000017078671 570940009 /nfs/dbraw/zinc/94/00/09/570940009.db2.gz NJYIEDXVRILORC-UHFFFAOYSA-N 0 2 385.441 4.297 50 0 GIAALN CCc1c(C)sc2[nH]c(=S)n(NC(=O)c3oc4ccccc4c3C)c(=O)c12 ZINC000017081728 570941227 /nfs/dbraw/zinc/94/12/27/570941227.db2.gz XYNCLWGNKPBLCH-UHFFFAOYSA-N 0 2 399.497 4.430 50 0 GIAALN Cc1oc2cc(C)c(NS(=O)(=O)c3cccs3)cc2c1C(=O)OC(C)C ZINC000004735744 570949908 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