smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2csc(NS(=O)(=O)c3cccs3)n2)cc1 ZINC000057719970 1037102626 /nfs/dbraw/zinc/10/26/26/1037102626.db2.gz KNYXLQWIMOTRAY-UHFFFAOYSA-N 0 2 336.463 3.981 20 10 EHCDLN Cc1cc(O)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)s1 ZINC000812270943 1136190808 /nfs/dbraw/zinc/19/08/08/1136190808.db2.gz UMBWNTKACAOOFO-UHFFFAOYSA-N 0 2 337.344 3.582 20 10 EHCDLN CC[C@@H]([NH2+][C@H](C)c1ncc(C(=O)OC)s1)c1ccc(F)cc1O ZINC000818357020 1136875825 /nfs/dbraw/zinc/87/58/25/1136875825.db2.gz URFQYMBAJOUOEX-BXKDBHETSA-N 0 2 338.404 3.576 20 10 EHCDLN Cc1[nH]c2ccccc2c1C1=CCN(c2ccc(C(=O)[O-])c[nH+]2)CC1 ZINC001599965680 985900774 /nfs/dbraw/zinc/90/07/74/985900774.db2.gz RDHCLNQDAVFHLY-UHFFFAOYSA-N 0 2 333.391 3.863 20 10 EHCDLN C[NH+]1CCN(c2ccc(CNc3cc([S-])cc(S)c3)cc2)CC1 ZINC001167436915 1020140568 /nfs/dbraw/zinc/14/05/68/1020140568.db2.gz GYBPBCJDROVHBW-UHFFFAOYSA-N 0 2 345.537 3.628 20 10 EHCDLN O=C([O-])CC[C@@H](Cc1ccccc1)[NH2+]Cc1cccc(Cl)c1O ZINC000840998420 1028697528 /nfs/dbraw/zinc/69/75/28/1028697528.db2.gz CPBBDBZAUZJKCL-HNNXBMFYSA-N 0 2 333.815 3.611 20 10 EHCDLN Cc1cccc(F)c1S(=O)(=O)Nc1cccc(N2CCCC2)c1 ZINC000775159035 1134420522 /nfs/dbraw/zinc/42/05/22/1134420522.db2.gz MCTSJAUMNLCRPF-UHFFFAOYSA-N 0 2 334.416 3.535 20 10 EHCDLN Cc1cc(O)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)s1 ZINC000747790783 1136212189 /nfs/dbraw/zinc/21/21/89/1136212189.db2.gz OIZGZWRVMSPAOP-UHFFFAOYSA-N 0 2 325.455 3.860 20 10 EHCDLN Cc1cc(Br)cc(NCc2cc([N+](=O)[O-])ccc2O)c1 ZINC000776810717 1136696093 /nfs/dbraw/zinc/69/60/93/1136696093.db2.gz HMAIPFALNPUGEU-UHFFFAOYSA-N 0 2 337.173 3.983 20 10 EHCDLN CC[C@H](C)c1nnc([C@H](C)[NH2+]Cc2cc(Cl)cc(F)c2[O-])[nH]1 ZINC000754154828 1016735791 /nfs/dbraw/zinc/73/57/91/1016735791.db2.gz QYUARDPUCHBJGV-IUCAKERBSA-N 0 2 326.803 3.667 20 10 EHCDLN O=S(=O)(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1 ZINC000057689750 1028371569 /nfs/dbraw/zinc/37/15/69/1028371569.db2.gz SZPPOLWLTREFDU-UHFFFAOYSA-N 0 2 344.417 3.503 20 10 EHCDLN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)cc1C ZINC000057690273 1037085799 /nfs/dbraw/zinc/08/57/99/1037085799.db2.gz PULJJVORMADJFO-UHFFFAOYSA-N 0 2 345.449 3.623 20 10 EHCDLN CCOc1ccc(N[C@@H](C)c2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000273417182 1027420258 /nfs/dbraw/zinc/42/02/58/1027420258.db2.gz ISFHBKPLCRCMIU-NSHDSACASA-N 0 2 332.356 3.881 20 10 EHCDLN COc1cc(C)c(N[C@@H](C)c2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000273539645 1027484651 /nfs/dbraw/zinc/48/46/51/1027484651.db2.gz YCBCAPDLIQXQHX-NSHDSACASA-N 0 2 332.356 3.799 20 10 EHCDLN O=S(=O)(Nc1nc(-c2cccs2)cs1)c1cccc(F)c1 ZINC000057720787 1037103119 /nfs/dbraw/zinc/10/31/19/1037103119.db2.gz PHAZAQCJWDQAGW-UHFFFAOYSA-N 0 2 340.426 3.812 20 10 EHCDLN Oc1c(F)ccc(F)c1CN1Cc2ccc(Br)cc2C1 ZINC001139685671 1043205472 /nfs/dbraw/zinc/20/54/72/1043205472.db2.gz SHLVGLJNFVSHOH-UHFFFAOYSA-N 0 2 340.167 3.949 20 10 EHCDLN C/C=C/C[C@@H](NCc1cc(Cl)cc(Cl)c1O)C(=O)OCC ZINC000763363741 1122091898 /nfs/dbraw/zinc/09/18/98/1122091898.db2.gz SRSBYGYEEASXKE-MASHWEEQSA-N 0 2 332.227 3.687 20 10 EHCDLN CCC1(C(=O)Nc2cc3c(cc2O)C(=O)c2ccccc2C3=O)CCC1 ZINC001179023671 1133219321 /nfs/dbraw/zinc/21/93/21/1133219321.db2.gz BSJYBSKBLJGRDT-UHFFFAOYSA-N 0 2 349.386 3.686 20 10 EHCDLN COC(=O)[C@@H](NCc1cc(Cl)cc(Cl)c1O)c1cccs1 ZINC000789571235 1134296706 /nfs/dbraw/zinc/29/67/06/1134296706.db2.gz JHIGVVSCWDZYQK-LBPRGKRZSA-N 0 2 346.235 3.764 20 10 EHCDLN Cc1nc(C[NH2+]Cc2cc(Cl)c(F)cc2[O-])nc2ccccc12 ZINC000816545501 1136732167 /nfs/dbraw/zinc/73/21/67/1136732167.db2.gz STGSFHIPRGHYCZ-UHFFFAOYSA-N 0 2 331.778 3.726 20 10 EHCDLN C[C@H](NC1(c2ncccn2)CCC1)c1cccc(C(F)(F)F)c1O ZINC000883311484 1137853952 /nfs/dbraw/zinc/85/39/52/1137853952.db2.gz BGFQLYGXQLDQCO-NSHDSACASA-N 0 2 337.345 3.931 20 10 EHCDLN C[C@H]([NH2+]C1(c2ncccn2)CCC1)c1cccc(C(F)(F)F)c1[O-] ZINC000883311484 1137853953 /nfs/dbraw/zinc/85/39/53/1137853953.db2.gz BGFQLYGXQLDQCO-NSHDSACASA-N 0 2 337.345 3.931 20 10 EHCDLN CN(Cc1ncc(Cl)n1C)Cc1cc(Cl)cc(Cl)c1O ZINC000181150360 1139888310 /nfs/dbraw/zinc/88/83/10/1139888310.db2.gz JIKIKNMVHFBCDR-UHFFFAOYSA-N 0 2 334.634 3.718 20 10 EHCDLN C[C@H](Nc1cccc(NC(=O)C2CC2)c1)c1cc([N+](=O)[O-])ccc1O ZINC000273472185 1027443641 /nfs/dbraw/zinc/44/36/41/1027443641.db2.gz JWYLTAOLWXNIDG-NSHDSACASA-N 0 2 341.367 3.822 20 10 EHCDLN CC(=O)Nc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1Cl ZINC001648864126 1120057112 /nfs/dbraw/zinc/05/71/12/1120057112.db2.gz HOILSLQWZRQNNZ-UHFFFAOYSA-N 0 2 335.747 3.524 20 10 EHCDLN CN(C)c1ccc(CN(C(=O)c2cccc(Cl)c2O)C2CC2)cc1 ZINC000775656259 1135425746 /nfs/dbraw/zinc/42/57/46/1135425746.db2.gz CHPOHFDBLWWIDR-UHFFFAOYSA-N 0 2 344.842 3.916 20 10 EHCDLN Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c(F)c1 ZINC001196382438 1135552812 /nfs/dbraw/zinc/55/28/12/1135552812.db2.gz AWIFMXUXILSVIJ-UHFFFAOYSA-N 0 2 331.368 3.794 20 10 EHCDLN Cc1cc(CNC(=O)C(F)C(F)(F)F)c(C)n1-c1ccccc1 ZINC001132047987 1135919808 /nfs/dbraw/zinc/91/98/08/1135919808.db2.gz DYSMHTLOXWLOBI-CQSZACIVSA-N 0 2 328.309 3.611 20 10 EHCDLN Cc1cc(CNC(=O)[C@@H](F)C(F)(F)F)c(C)n1-c1ccccc1 ZINC001132047987 1135919811 /nfs/dbraw/zinc/91/98/11/1135919811.db2.gz DYSMHTLOXWLOBI-CQSZACIVSA-N 0 2 328.309 3.611 20 10 EHCDLN Oc1c(CN2CCO[C@@H](c3ccc(F)c(F)c3)C2)ccc(F)c1F ZINC000876680334 1137658865 /nfs/dbraw/zinc/65/88/65/1137658865.db2.gz CBBMDOFGEDADQB-OAHLLOKOSA-N 0 2 341.304 3.522 20 10 EHCDLN CC[C@H]1CO[C@@H](C)CN1Cc1cc(Cl)cc(Br)c1O ZINC000708146138 1028175534 /nfs/dbraw/zinc/17/55/34/1028175534.db2.gz MJPIHSNMFCOJJE-CABZTGNLSA-N 0 2 348.668 3.807 20 10 EHCDLN Oc1c(Cl)cc(Cl)cc1CN1CCO[C@@H](c2ccco2)C1 ZINC000093841536 1030682752 /nfs/dbraw/zinc/68/27/52/1030682752.db2.gz ZWHXUWZJZUCMCJ-CQSZACIVSA-N 0 2 328.195 3.866 20 10 EHCDLN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]Cc1ncn(-c2ccccc2)n1 ZINC000815163741 1136559033 /nfs/dbraw/zinc/55/90/33/1136559033.db2.gz UPILBDDZESIEKK-UHFFFAOYSA-N 0 2 349.221 3.570 20 10 EHCDLN Oc1c(Cl)cc(Cl)cc1CNCc1ncn(-c2ccccc2)n1 ZINC000815163741 1136559035 /nfs/dbraw/zinc/55/90/35/1136559035.db2.gz UPILBDDZESIEKK-UHFFFAOYSA-N 0 2 349.221 3.570 20 10 EHCDLN Cc1cc2cccnc2c(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1 ZINC000776748677 1136629235 /nfs/dbraw/zinc/62/92/35/1136629235.db2.gz BWRBSGQOSBVMPY-UHFFFAOYSA-N 0 2 348.811 3.703 20 10 EHCDLN Cn1cc(NCc2cc([N+](=O)[O-])ccc2O)c(C2CCCCC2)n1 ZINC000824521677 1137141138 /nfs/dbraw/zinc/14/11/38/1137141138.db2.gz MJAZIXJPJNRACC-UHFFFAOYSA-N 0 2 330.388 3.694 20 10 EHCDLN C[C@@H]([NH2+]Cc1cc(F)c(F)cc1[O-])c1nc(C(F)(F)F)cs1 ZINC001181244966 1133468067 /nfs/dbraw/zinc/46/80/67/1133468067.db2.gz YFYPYGLOYCATNK-ZCFIWIBFSA-N 0 2 338.301 3.997 20 10 EHCDLN CCc1nnc([C@@H](C)[NH2+][C@H](C)c2cccc(C(F)(F)F)c2[O-])[nH]1 ZINC000788684821 1134157110 /nfs/dbraw/zinc/15/71/10/1134157110.db2.gz FNSDZCGLGZEOMW-RKDXNWHRSA-N 0 2 328.338 3.503 20 10 EHCDLN COC(=O)c1ccc([O-])c([C@H](C)[NH2+][C@H](CF)c2ccc(F)cc2)c1 ZINC000866597038 1137367869 /nfs/dbraw/zinc/36/78/69/1137367869.db2.gz WKQYANAFNJRLTA-MEDUHNTESA-N 0 2 335.350 3.679 20 10 EHCDLN O=C([O-])c1ccc[nH+]c1N1CC=C(c2c[nH]c3cc(F)ccc32)CC1 ZINC000613552273 1016382833 /nfs/dbraw/zinc/38/28/33/1016382833.db2.gz ZEIPPBFBBZLOBX-UHFFFAOYSA-N 0 2 337.354 3.694 20 10 EHCDLN CN(C)c1ccc(CN(C)C(=O)c2cc(F)cc(Cl)c2O)cc1 ZINC000176970162 1033894206 /nfs/dbraw/zinc/89/42/06/1033894206.db2.gz VGVOCBGNONFEDD-UHFFFAOYSA-N 0 2 336.794 3.523 20 10 EHCDLN CC(=O)[C@@H]1CCCCN1Cc1cc(Cl)cc(Br)c1O ZINC001141374724 1042755093 /nfs/dbraw/zinc/75/50/93/1042755093.db2.gz NWYPBTOFFKWFNO-ZDUSSCGKSA-N 0 2 346.652 3.752 20 10 EHCDLN CC(C)OC(=O)[C@@H]1CCCN1Cc1cc(Cl)cc(Cl)c1O ZINC000769464204 1133296707 /nfs/dbraw/zinc/29/67/07/1133296707.db2.gz WFAJNDWXUFXUDO-ZDUSSCGKSA-N 0 2 332.227 3.615 20 10 EHCDLN CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)c1c(O)cc(F)cc1F ZINC000769715818 1133334432 /nfs/dbraw/zinc/33/44/32/1133334432.db2.gz YVBVQEFQXPGPMN-UHFFFAOYSA-N 0 2 348.393 3.787 20 10 EHCDLN Cc1cccc(N2CCN(Cc3c(O)ccc(Cl)c3F)CC2)c1 ZINC001180462620 1133378387 /nfs/dbraw/zinc/37/83/87/1133378387.db2.gz RKAUNJLSONTKLE-UHFFFAOYSA-N 0 2 334.822 3.815 20 10 EHCDLN CCc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2C)s1 ZINC000775292222 1134616183 /nfs/dbraw/zinc/61/61/83/1134616183.db2.gz WNMGSNBXGJYLIG-UHFFFAOYSA-N 0 2 325.455 3.742 20 10 EHCDLN Cc1cc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2F)ccc1O ZINC000776748478 1136624467 /nfs/dbraw/zinc/62/44/67/1136624467.db2.gz KMSJTLBBHMADPU-UHFFFAOYSA-N 0 2 349.305 3.659 20 10 EHCDLN Cc1cc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)c(C)s1 ZINC000127811165 1026539188 /nfs/dbraw/zinc/53/91/88/1026539188.db2.gz RNOWCSGBQUAYKB-UHFFFAOYSA-N 0 2 340.451 3.882 20 10 EHCDLN COc1cc(F)c(N[C@@H](C)c2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000273454203 1027435615 /nfs/dbraw/zinc/43/56/15/1027435615.db2.gz GTYHJKFOUOIIFQ-VIFPVBQESA-N 0 2 336.319 3.630 20 10 EHCDLN CN(c1ccc(CNC(=O)C(F)C(F)(F)F)cc1)C1CCCCC1 ZINC000764443295 1127494782 /nfs/dbraw/zinc/49/47/82/1127494782.db2.gz TUGMVAGEYXNPEN-OAHLLOKOSA-N 0 2 346.368 3.972 20 10 EHCDLN CN(c1ccc(CNC(=O)[C@@H](F)C(F)(F)F)cc1)C1CCCCC1 ZINC000764443295 1127494786 /nfs/dbraw/zinc/49/47/86/1127494786.db2.gz TUGMVAGEYXNPEN-OAHLLOKOSA-N 0 2 346.368 3.972 20 10 EHCDLN O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1O ZINC000775658729 1135431994 /nfs/dbraw/zinc/43/19/94/1135431994.db2.gz RMIIHHNBEIIQGY-UHFFFAOYSA-N 0 2 330.815 3.576 20 10 EHCDLN C[C@H](Nc1cccc2c1OCCCO2)c1cc([N+](=O)[O-])ccc1O ZINC000866619440 1137370044 /nfs/dbraw/zinc/37/00/44/1137370044.db2.gz RQANHKLGVVKMFB-NSHDSACASA-N 0 2 330.340 3.635 20 10 EHCDLN CC[C@@]([NH2+]Cc1cc(Cl)cc(F)c1O)(C(=O)[O-])c1ccccc1 ZINC001595299535 980428711 /nfs/dbraw/zinc/42/87/11/980428711.db2.gz XDQMFLVBVOPGLS-KRWDZBQOSA-N 0 2 337.778 3.664 20 10 EHCDLN Oc1c(Br)cc(Cl)cc1CN1CC2(C1)CCCCO2 ZINC001141367538 1042655606 /nfs/dbraw/zinc/65/56/06/1042655606.db2.gz DSYGBOQNGZNBND-UHFFFAOYSA-N 0 2 346.652 3.563 20 10 EHCDLN C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2O)C[C@@H](C(F)(F)F)O1 ZINC000769499049 1133302864 /nfs/dbraw/zinc/30/28/64/1133302864.db2.gz VSAXXAJHNNOTOI-HQJQHLMTSA-N 0 2 344.160 3.851 20 10 EHCDLN Cn1nccc1NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1 ZINC001197154664 1135655304 /nfs/dbraw/zinc/65/53/04/1135655304.db2.gz PYRZEXKCXSSIOF-VHEBQXMUSA-N 0 2 341.396 3.636 20 10 EHCDLN C[C@@H]1CO[C@H](C(F)(F)F)CN1Cc1cc(Cl)cc(Cl)c1O ZINC000809696454 1135867973 /nfs/dbraw/zinc/86/79/73/1135867973.db2.gz JVSSZQRTGXIROT-HQJQHLMTSA-N 0 2 344.160 3.851 20 10 EHCDLN COCc1cc(N[C@H](C)c2cc([N+](=O)[O-])ccc2O)ccc1OC ZINC000866499627 1137358987 /nfs/dbraw/zinc/35/89/87/1137358987.db2.gz NUYLXTXBILRTJO-LLVKDONJSA-N 0 2 332.356 3.629 20 10 EHCDLN CCOc1ccc(N[C@H](C)c2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000273417180 1027419329 /nfs/dbraw/zinc/41/93/29/1027419329.db2.gz ISFHBKPLCRCMIU-LLVKDONJSA-N 0 2 332.356 3.881 20 10 EHCDLN C[C@@H]([NH2+]Cc1nnc(-c2ccccc2)s1)c1ccc(F)cc1[O-] ZINC000186105206 1035586905 /nfs/dbraw/zinc/58/69/05/1035586905.db2.gz GSGXPAMHKHIVQE-LLVKDONJSA-N 0 2 329.400 3.901 20 10 EHCDLN Cc1ccc(S(=O)(=O)Nc2nc(-c3cccs3)cs2)cc1 ZINC000005925420 1042951490 /nfs/dbraw/zinc/95/14/90/1042951490.db2.gz SMZLTXSXPXNZRD-UHFFFAOYSA-N 0 2 336.463 3.981 20 10 EHCDLN CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)c1cc(F)c(O)c(F)c1 ZINC000762582074 1121364280 /nfs/dbraw/zinc/36/42/80/1121364280.db2.gz KCSVFHPRHFDLIN-UHFFFAOYSA-N 0 2 348.393 3.787 20 10 EHCDLN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)cc1C ZINC000917897936 1122704012 /nfs/dbraw/zinc/70/40/12/1122704012.db2.gz JVMZGDFFRUGJCE-UHFFFAOYSA-N 0 2 334.422 3.821 20 10 EHCDLN CC(C)Oc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1C#N ZINC000181526892 1124918619 /nfs/dbraw/zinc/91/86/19/1124918619.db2.gz JXXQBHWNLJRPTM-UHFFFAOYSA-N 0 2 327.340 3.571 20 10 EHCDLN O=C(c1ccccc1)c1ccccc1NS(=O)(=O)c1ccsc1 ZINC001185382660 1134075723 /nfs/dbraw/zinc/07/57/23/1134075723.db2.gz CSRCTAUJRDQXNA-UHFFFAOYSA-N 0 2 343.429 3.780 20 10 EHCDLN Cc1cc(NS(=O)(=O)c2csnc2-c2ccccc2)ccc1O ZINC000821192113 1137019148 /nfs/dbraw/zinc/01/91/48/1137019148.db2.gz SGXQQDMABVGFJZ-UHFFFAOYSA-N 0 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