smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(CNCc2cccc(C(F)(F)F)c2)s1 ZINC000256053317 190004867 /nfs/dbraw/zinc/00/48/67/190004867.db2.gz QYSOVYZQRUVGBQ-UHFFFAOYSA-N 0 1 289.297 4.196 40 0 CIABMN CC(C)(C)N1C[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000004991040 170050701 /nfs/dbraw/zinc/05/07/01/170050701.db2.gz ZCTKIUWMGOTRNW-ROUUACIJSA-N 0 1 293.410 4.341 40 0 CIABMN c1ccc2c(c1)[nH]c1c2CCN2C[C@H]3CCCC[C@@H]3C[C@H]12 ZINC000005082443 170065049 /nfs/dbraw/zinc/06/50/49/170065049.db2.gz JUPDIHMJFPDGMY-HBUWYVDXSA-N 0 1 280.415 4.277 40 0 CIABMN Cc1ccc2nc(SCc3cccc(F)c3)[nH]c2c1 ZINC000006292090 170188629 /nfs/dbraw/zinc/18/86/29/170188629.db2.gz NFGYYQYPRTVBSS-UHFFFAOYSA-N 0 1 272.348 4.303 40 0 CIABMN CC(C)n1c2ccccc2nc1[C@@H](C)N1CCCCC1 ZINC000007343618 170277923 /nfs/dbraw/zinc/27/79/23/170277923.db2.gz QHQYNWJCUYEWCA-CQSZACIVSA-N 0 1 271.408 4.164 40 0 CIABMN Cc1ccccc1CSc1nc(-c2ccccc2C)n[nH]1 ZINC000020195602 171060483 /nfs/dbraw/zinc/06/04/83/171060483.db2.gz YUTAFDSTTPEUQY-UHFFFAOYSA-N 0 1 295.411 4.381 40 0 CIABMN CCC1=Nc2ccccc2NC(=N)C1c1ccc(F)cc1 ZINC000020635368 171268597 /nfs/dbraw/zinc/26/85/97/171268597.db2.gz VKCRGAUAQYBYJF-UHFFFAOYSA-N 0 1 281.334 4.061 40 0 CIABMN CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1 ZINC000000001228 567816484 /nfs/dbraw/zinc/81/64/84/567816484.db2.gz HZNVLDCWAVIXRK-UHFFFAOYSA-N 0 1 298.817 4.263 40 0 in-man CIABMN Cc1ccccc1[C@@H](c1ccccc1Cl)N(C)C ZINC000002048476 567844582 /nfs/dbraw/zinc/84/45/82/567844582.db2.gz JTLHNSDTEDZNRQ-INIZCTEOSA-N 0 1 259.780 4.299 40 0 CIABMN Cc1ccc(CSc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000007471672 567859891 /nfs/dbraw/zinc/85/98/91/567859891.db2.gz FHSGGXJETGRAAJ-UHFFFAOYSA-N 0 1 281.384 4.072 40 0 CIABMN CC(C)CN1CCCC[C@@H]1c1cccnc1Br ZINC000072211631 567917633 /nfs/dbraw/zinc/91/76/33/567917633.db2.gz SAUOWQWPYCXVOA-CYBMUJFWSA-N 0 1 297.240 4.027 40 0 CIABMN CCCCN1CCCC[C@H]1c1ccc(Br)nc1 ZINC000072211578 567917905 /nfs/dbraw/zinc/91/79/05/567917905.db2.gz HCXUKIAPNVOTKR-ZDUSSCGKSA-N 0 1 297.240 4.171 40 0 CIABMN Cc1cc([C@@H]2CCCN2Cc2ccccc2)cnc1Cl ZINC000072217769 567920243 /nfs/dbraw/zinc/92/02/43/567920243.db2.gz ZRBIABILMSOCCP-INIZCTEOSA-N 0 1 286.806 4.381 40 0 CIABMN CCN1CCCC[C@@H]1c1ccc(SC(C)C)nc1 ZINC000072217497 567920561 /nfs/dbraw/zinc/92/05/61/567920561.db2.gz VDPRKYXRFNEVSJ-CQSZACIVSA-N 0 1 264.438 4.129 40 0 CIABMN CC1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000409386508 567935480 /nfs/dbraw/zinc/93/54/80/567935480.db2.gz UXAALLFMSGYZEB-UHFFFAOYSA-N 0 1 258.192 4.225 40 0 CIABMN Clc1ccccc1CNCc1cccc2[nH]ccc21 ZINC000015423504 567944056 /nfs/dbraw/zinc/94/40/56/567944056.db2.gz BJQMEALTUGEEJC-UHFFFAOYSA-N 0 1 270.763 4.111 40 0 CIABMN CN1CCCC[C@H]1c1cccnc1Sc1ccccc1 ZINC000072217676 256708989 /nfs/dbraw/zinc/70/89/89/256708989.db2.gz WKWDICJWXLHALK-INIZCTEOSA-N 0 1 284.428 4.390 40 0 CIABMN CC1(C)[C@H]2CC[C@]1(C)c1n[nH]c(-c3ccccc3)c12 ZINC000040174049 174200508 /nfs/dbraw/zinc/20/05/08/174200508.db2.gz DDZXRIWFNGLHBP-YVEFUNNKSA-N 0 1 252.361 4.252 40 0 CIABMN Cc1ccc2nc([C@H](C)Oc3cccc(C)c3)[nH]c2c1 ZINC000076555498 177037850 /nfs/dbraw/zinc/03/78/50/177037850.db2.gz UNOLJTNOVMZUSL-ZDUSSCGKSA-N 0 1 266.344 4.320 40 0 CIABMN CCCCC[C@H](C(=O)c1ccc(F)cc1)N1CCCC1 ZINC000096032878 567139473 /nfs/dbraw/zinc/13/94/73/567139473.db2.gz YAFFHHPPOAYLLA-MRXNPFEDSA-N 0 1 277.383 4.053 40 0 in-vitro CIABMN CN(C)Cc1[nH]c2ccccc2c1Sc1ccccc1 ZINC000001591087 567839112 /nfs/dbraw/zinc/83/91/12/567839112.db2.gz CXKHELWZLQKMJT-UHFFFAOYSA-N 0 1 282.412 4.381 40 0 CIABMN CCCCN[C@@H](C(=O)c1ccccc1)c1ccccc1 ZINC000001669462 567840702 /nfs/dbraw/zinc/84/07/02/567840702.db2.gz ZJVGIBQMAOGFQJ-QGZVFWFLSA-N 0 1 267.372 4.000 40 0 CIABMN COc1ccc2nc(SCc3ccccc3F)[nH]c2c1 ZINC000016227794 567872247 /nfs/dbraw/zinc/87/22/47/567872247.db2.gz LIZZKXGBETUNCC-UHFFFAOYSA-N 0 1 288.347 4.003 40 0 CIABMN CCOc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 ZINC000072211865 567917581 /nfs/dbraw/zinc/91/75/81/567917581.db2.gz DNCKZGUFTCNAAA-SFHVURJKSA-N 0 1 296.414 4.208 40 0 CIABMN CCOc1ncccc1[C@H]1CCCCN1Cc1ccccc1 ZINC000072211866 567917917 /nfs/dbraw/zinc/91/79/17/567917917.db2.gz DNCKZGUFTCNAAA-GOSISDBHSA-N 0 1 296.414 4.208 40 0 CIABMN CCN1CCCC[C@H]1c1cccnc1Oc1ccccc1 ZINC000072212216 567918272 /nfs/dbraw/zinc/91/82/72/567918272.db2.gz KSPHDUOUEMVINH-KRWDZBQOSA-N 0 1 282.387 4.421 40 0 CIABMN Cc1nc(Cl)ccc1[C@H]1CCCN1Cc1ccccc1 ZINC000072217890 567920739 /nfs/dbraw/zinc/92/07/39/567920739.db2.gz OESPCCGEVKNVNS-MRXNPFEDSA-N 0 1 286.806 4.381 40 0 CIABMN CCOP(=O)(OCC)[C@@H](N)c1ccc(C(C)(C)C)cc1 ZINC000031938882 567944078 /nfs/dbraw/zinc/94/40/78/567944078.db2.gz QDXIXULSRHVBCZ-CQSZACIVSA-N 0 1 299.351 4.208 40 0 CIABMN O=c1oc2ccc(Cl)cc2c2c1C=Nc1ccccc1N2 ZINC000000132051 570268883 /nfs/dbraw/zinc/26/88/83/570268883.db2.gz QPYBGUWOWGVRLO-UHFFFAOYSA-N 0 1 296.713 4.254 40 0 CIABMN Clc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1 ZINC000136763332 187886827 /nfs/dbraw/zinc/88/68/27/187886827.db2.gz XWRYAFXYNRJBCL-UHFFFAOYSA-N 0 1 260.749 4.459 40 0 CIABMN c1c2ccccc2sc1CN1CCC[C@@H]1c1ccncn1 ZINC000257223990 190014779 /nfs/dbraw/zinc/01/47/79/190014779.db2.gz DZVKRRSBDWMKOX-MRXNPFEDSA-N 0 1 295.411 4.028 40 0 CIABMN c1c2ccccc2sc1CN1CCC[C@H]1c1cnccn1 ZINC000257236352 190017913 /nfs/dbraw/zinc/01/79/13/190017913.db2.gz HBTLBMQFKGGZLL-INIZCTEOSA-N 0 1 295.411 4.028 40 0 CIABMN c1ccc2c(c1)[nH]c1c2CCN2C[C@H]3CCCC[C@H]3C[C@H]12 ZINC000005082440 170064979 /nfs/dbraw/zinc/06/49/79/170064979.db2.gz JUPDIHMJFPDGMY-PMUMKWKESA-N 0 1 280.415 4.277 40 0 CIABMN c1ccc2c(c1)[nH]c1c2CCN2C[C@H]3CCCC[C@@H]3C[C@@H]12 ZINC000005082441 170065107 /nfs/dbraw/zinc/06/51/07/170065107.db2.gz JUPDIHMJFPDGMY-LBTNJELSSA-N 0 1 280.415 4.277 40 0 CIABMN Cc1cc(Nc2ccccc2C(=O)[O-])c2cc(F)ccc2[nH+]1 ZINC000078401630 177338242 /nfs/dbraw/zinc/33/82/42/177338242.db2.gz ZJECQCBHPPYLQB-UHFFFAOYSA-N 0 1 296.301 4.124 40 0 CIABMN Cc1cc2nc(-c3cc(N)ccc3Cl)[nH]c2c(C)c1 ZINC000070462795 566865905 /nfs/dbraw/zinc/86/59/05/566865905.db2.gz ACXCBQWOUQLUDT-UHFFFAOYSA-N 0 1 271.751 4.082 40 0 CIABMN Cc1cc2nc(-c3ccc(Cl)c(N)c3)[nH]c2c(C)c1 ZINC000070462793 566866141 /nfs/dbraw/zinc/86/61/41/566866141.db2.gz TZBFSLGFBKMLGH-UHFFFAOYSA-N 0 1 271.751 4.082 40 0 CIABMN O=C1c2ccccc2S/C1=C\c1ccc(O)c(Cl)c1 ZINC000006496327 567077295 /nfs/dbraw/zinc/07/72/95/567077295.db2.gz GDUVITUEMWZQMZ-ZSOIEALJSA-N 0 1 288.755 4.375 40 0 CIABMN Cc1cc2nc(COc3c(C)cccc3C)[nH]c2c(C)c1 ZINC000082087029 567906876 /nfs/dbraw/zinc/90/68/76/567906876.db2.gz RCQHFGBAJZIXQY-UHFFFAOYSA-N 0 1 280.371 4.376 40 0 CIABMN CC(C)c1cc(Br)c(O)c(Br)c1 ZINC000090413292 567908012 /nfs/dbraw/zinc/90/80/12/567908012.db2.gz DOSJZFDHMKBPRM-UHFFFAOYSA-N 0 1 293.986 4.041 40 0 CIABMN CCOc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 ZINC000072211806 567917570 /nfs/dbraw/zinc/91/75/70/567917570.db2.gz CUDDBBQLJZJIOU-GOSISDBHSA-N 0 1 296.414 4.208 40 0 CIABMN CC(C)CN1CCCC[C@H]1c1cccnc1Br ZINC000072211632 567917575 /nfs/dbraw/zinc/91/75/75/567917575.db2.gz SAUOWQWPYCXVOA-ZDUSSCGKSA-N 0 1 297.240 4.027 40 0 CIABMN CCN1CCCC[C@@H]1c1cccnc1OCc1ccccc1 ZINC000072212095 567918419 /nfs/dbraw/zinc/91/84/19/567918419.db2.gz GPZHCHPMSUGOBY-GOSISDBHSA-N 0 1 296.414 4.208 40 0 CIABMN Cc1cc([C@H]2CCCN2Cc2ccccc2)cnc1Cl ZINC000072217770 567920415 /nfs/dbraw/zinc/92/04/15/567920415.db2.gz ZRBIABILMSOCCP-MRXNPFEDSA-N 0 1 286.806 4.381 40 0 CIABMN CSc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 ZINC000072216871 567921231 /nfs/dbraw/zinc/92/12/31/567921231.db2.gz CVYZPFNSFYUIQC-MRXNPFEDSA-N 0 1 284.428 4.141 40 0 CIABMN COc1ccc(-c2cc(-c3ccccc3Cl)n[nH]2)cc1 ZINC000095094740 567940154 /nfs/dbraw/zinc/94/01/54/567940154.db2.gz KBJPIPIYNVRGEJ-UHFFFAOYSA-N 0 1 284.746 4.406 40 0 CIABMN CCN(CC)c1ccc(NCc2ccc(OC)cc2)cc1 ZINC000032130145 570310620 /nfs/dbraw/zinc/31/06/20/570310620.db2.gz OUVZVCIIAHMLBI-UHFFFAOYSA-N 0 1 284.403 4.154 40 0 CIABMN Clc1cccc(N=C(c2ccccc2)N2CCCCC2)c1 ZINC000001730726 169752057 /nfs/dbraw/zinc/75/20/57/169752057.db2.gz SDKOPBXAIGTISJ-UHFFFAOYSA-O 0 1 299.825 4.395 40 0 CIABMN COc1ccc(-c2[nH]nc3c2CCCc2ccccc2-3)cc1 ZINC000004962696 170045712 /nfs/dbraw/zinc/04/57/12/170045712.db2.gz UEWHEQIMDDYRTR-UHFFFAOYSA-N 0 1 290.366 4.241 40 0 CIABMN CN1C=C[C@H]2c3ccccc3[C@H](c3ccccc3)C2=C1 ZINC000005535422 170109845 /nfs/dbraw/zinc/10/98/45/170109845.db2.gz RTYBSLQCSAMKSQ-LPHOPBHVSA-N 0 1 259.352 4.259 40 0 CIABMN CN1C=C[C@@H]2c3ccccc3[C@@H](c3ccccc3)C2=C1 ZINC000006379297 170196363 /nfs/dbraw/zinc/19/63/63/170196363.db2.gz RTYBSLQCSAMKSQ-VQIMIIECSA-N 0 1 259.352 4.259 40 0 CIABMN Cn1c2ccccc2c2c1[C@H]1C[C@H]3CCCC[C@@H]3CN1CC2 ZINC000008616302 170343057 /nfs/dbraw/zinc/34/30/57/170343057.db2.gz SNMPZBCEJSLAEK-SPYBWZPUSA-N 0 1 294.442 4.288 40 0 CIABMN CC(C)(C)c1ccc(-c2nc3ccc(N)cc3[nH]2)cc1 ZINC000022147779 171357213 /nfs/dbraw/zinc/35/72/13/171357213.db2.gz DICOHQUCEYVYRE-UHFFFAOYSA-N 0 1 265.360 4.110 40 0 CIABMN Cc1ccc2nc(-c3c(F)cccc3Cl)[nH]c2c1 ZINC000041005842 174448468 /nfs/dbraw/zinc/44/84/68/174448468.db2.gz FDBSQRKYTNEDTH-UHFFFAOYSA-N 0 1 260.699 4.331 40 0 CIABMN O=Cc1cc(Cc2ccc(Cl)cc2)cc(Cl)c1O ZINC000000570149 567833626 /nfs/dbraw/zinc/83/36/26/567833626.db2.gz AGDDRDRYVNXKJQ-UHFFFAOYSA-N 0 1 281.138 4.102 40 0 CIABMN O=C(SCC1Oc2ccccc2C1=O)c1ccccc1 ZINC000001563695 567838204 /nfs/dbraw/zinc/83/82/04/567838204.db2.gz ILMRCBZIORWVNP-UHFFFAOYSA-N 0 1 284.336 4.212 40 0 CIABMN Cc1cc([C@@H]2CCCCC[N@H+]2Cc2cccs2)on1 ZINC000012337042 567862794 /nfs/dbraw/zinc/86/27/94/567862794.db2.gz RLOUDGRFQDOSIA-AWEZNQCLSA-N 0 1 276.405 4.162 40 0 CIABMN CC(C)c1n[nH]c(=S)n1-c1cccc2ccccc21 ZINC000015109556 567870118 /nfs/dbraw/zinc/87/01/18/567870118.db2.gz UGCJQHJMIMTZRD-UHFFFAOYSA-N 0 1 269.373 4.206 40 0 CIABMN Cc1cc([C@@H]2CCCCCN2Cc2ccccc2F)on1 ZINC000019120310 567877444 /nfs/dbraw/zinc/87/74/44/567877444.db2.gz HMGKRVZJTZNNHZ-INIZCTEOSA-N 0 1 288.366 4.239 40 0 CIABMN CCc1cccc2c(Nc3ccc(C(=O)[O-])cc3)cc[nH+]c12 ZINC000064874801 567898298 /nfs/dbraw/zinc/89/82/98/567898298.db2.gz NYJLFYZRDQDFFA-UHFFFAOYSA-N 0 1 292.338 4.239 40 0 CIABMN Cc1cc(Cl)ncc1[C@H]1CCCN1Cc1ccccc1 ZINC000072217830 567920313 /nfs/dbraw/zinc/92/03/13/567920313.db2.gz MGKLHUXJKVUUQR-MRXNPFEDSA-N 0 1 286.806 4.381 40 0 CIABMN Cc1cc(NCc2cccnc2)c2ccc(Cl)cc2n1 ZINC000000120872 567929373 /nfs/dbraw/zinc/92/93/73/567929373.db2.gz FBRKCENQCSWWFB-UHFFFAOYSA-N 0 1 283.762 4.204 40 0 CIABMN CCOc1ccc(-c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000095094727 567940027 /nfs/dbraw/zinc/94/00/27/567940027.db2.gz WWFQRZUNASBKQP-UHFFFAOYSA-N 0 1 264.328 4.142 40 0 CIABMN O=C(c1ccccc1)[C@@H](c1ccccc1)N1CCCCC1 ZINC000057599096 567948303 /nfs/dbraw/zinc/94/83/03/567948303.db2.gz YNLPWDOOECMWIQ-GOSISDBHSA-N 0 1 279.383 4.097 40 0 CIABMN CCCCCC[C@@H](C(=O)c1ccc(F)cc1)N1CCCC1 ZINC000299817213 570387886 /nfs/dbraw/zinc/38/78/86/570387886.db2.gz MNXIGHJMEAJIEV-KRWDZBQOSA-N 0 1 291.410 4.443 40 0 in-vitro CIABMN CCCCC[C@@H](C(=O)c1ccc(F)cc1)N1CCCCC1 ZINC000299817229 570387997 /nfs/dbraw/zinc/38/79/97/570387997.db2.gz NXUQZHDDLRZAGK-KRWDZBQOSA-N 0 1 291.410 4.443 40 0 in-vitro CIABMN CCc1ccc(-c2nc3cc(OC)cc(Cl)c3[nH]2)cc1 ZINC000216912801 529577489 /nfs/dbraw/zinc/57/74/89/529577489.db2.gz OMGMYRQEYLFCMK-UHFFFAOYSA-N 0 1 286.762 4.454 40 0 CIABMN COc1ccc(CSc2nc3ccc(C)cc3[nH]2)cc1 ZINC000005728661 170134120 /nfs/dbraw/zinc/13/41/20/170134120.db2.gz PWBGPWKCWXESKQ-UHFFFAOYSA-N 0 1 284.384 4.172 40 0 CIABMN CCCc1nc2ccc(-c3nc4ccccc4[nH]3)c(C)c2[nH]1 ZINC000021999615 171348311 /nfs/dbraw/zinc/34/83/11/171348311.db2.gz SBBVIMUTABACJJ-UHFFFAOYSA-N 0 1 290.370 4.367 40 0 CIABMN CC1(C)[C@@H]2CC[C@@]1(C)c1n[nH]c(-c3ccccc3)c12 ZINC000040174051 174200177 /nfs/dbraw/zinc/20/01/77/174200177.db2.gz DDZXRIWFNGLHBP-PXAZEXFGSA-N 0 1 252.361 4.252 40 0 CIABMN CCCCC[C@@H](C(=O)c1ccc(F)cc1)N1CCCC1 ZINC000096032877 567138730 /nfs/dbraw/zinc/13/87/30/567138730.db2.gz YAFFHHPPOAYLLA-INIZCTEOSA-N 0 1 277.383 4.053 40 0 in-vitro CIABMN Cc1c(Cl)cc2nc(C(F)(F)F)[nH]c2c1Cl 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/nfs/dbraw/zinc/91/78/62/567917862.db2.gz FGLLZCHCONWYJZ-OAHLLOKOSA-N 0 1 272.779 4.072 40 0 CIABMN CCN1CCCC[C@H]1c1cccnc1OCc1ccccc1 ZINC000072212096 567918129 /nfs/dbraw/zinc/91/81/29/567918129.db2.gz GPZHCHPMSUGOBY-SFHVURJKSA-N 0 1 296.414 4.208 40 0 CIABMN CN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217227 567919934 /nfs/dbraw/zinc/91/99/34/567919934.db2.gz QLARKBLXKUSQLO-HNNXBMFYSA-N 0 1 276.449 4.273 40 0 CIABMN CN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 ZINC000072217375 567919978 /nfs/dbraw/zinc/91/99/78/567919978.db2.gz FYGJSTSEMXYKTO-ZDUSSCGKSA-N 0 1 264.438 4.129 40 0 CIABMN CN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 ZINC000072217616 567920206 /nfs/dbraw/zinc/92/02/06/567920206.db2.gz DOZGVSSATDOBGF-INIZCTEOSA-N 0 1 284.428 4.390 40 0 CIABMN Cc1nc(Cl)ccc1[C@@H]1CCCN1Cc1ccccc1 ZINC000072217889 567920228 /nfs/dbraw/zinc/92/02/28/567920228.db2.gz OESPCCGEVKNVNS-INIZCTEOSA-N 0 1 286.806 4.381 40 0 CIABMN Clc1ccccc1CNCc1ccc2[nH]ccc2c1 ZINC000015424176 567944030 /nfs/dbraw/zinc/94/40/30/567944030.db2.gz 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