smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(Cl)c1cccc(Oc2ccc(Cl)cc2)c1 100006136 YLAIBEFXDCITAC-UHFFFAOYSA-N 303.166 4.060 70 50 DIIA [N-]=[N+]=NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 13394943 TXIBVLHMOKTZQF-UHFFFAOYSA-N 309.112 4.003 70 50 DIIA CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Cl)cc2)cc1 76945018 VTVWTPGLLAELLI-WUKNDPDISA-N 323.805 4.096 70 50 DIIA in-vitro CC[C@@H](Nc1ccc2c(c1)CCC(=O)N2)c1ccc(F)cc1F 160731943 OESRYYIWCGKPDY-MRXNPFEDSA-N 316.351 4.413 70 50 DIIA Cc1ccc(-n2cc(CN3CCC[C@H]3c3ccco3)cn2)cc1 218758243 GVAZVVUHMJSZNQ-SFHVURJKSA-N 307.397 4.111 70 50 DIIA CC(C)C(=O)N[C@H](c1nc2ccccc2n1C(C)C)C(C)C 218352977 ATURWLTWQBOMIG-INIZCTEOSA-N 301.434 4.087 70 50 DIIA Cc1ccc(/C=N/[N+](=C/c2ccc(C)cc2)[B-](F)(F)F)cc1 169819524 BRFQRLLUTRFNKS-XHQRYOPUSA-N 304.124 4.113 70 50 DIIA CC(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1 101360334 KNWIYLJZVYHGDV-UHFFFAOYSA-N 304.373 4.193 70 50 DIIA O=S(=O)(Cl)c1ccc(Oc2ccccc2Cl)cc1 95749463 ILZBGLOVCXTRDS-UHFFFAOYSA-N 303.166 4.060 70 50 DIIA in-vitro Cc1sc(Cl)nc1C(=O)Nc1nc(C(C)(C)C)cs1 218274129 CZLMRPLVRSRHIW-UHFFFAOYSA-N 315.851 4.111 70 50 DIIA CC(=O)c1ccc2c(c1O)[C@@H](c1ccc(C(C)C)cc1)CC(=O)O2 217911285 XKQWGWMRFNIGTL-MRXNPFEDSA-N 324.376 4.159 70 50 DIIA biogenic Cc1conc1NC(=O)N(C1CC1)[C@H]1CCCc2ccccc21 159647680 FDJCFOXWYHGWAH-INIZCTEOSA-N 311.385 4.057 70 50 DIIA CC(C)CCNC(=O)c1sc(Cl)nc1-c1ccccc1 218561446 UFZIDVXATVLHGS-UHFFFAOYSA-N 308.834 4.239 70 50 DIIA O=C(N1CCC[C@@H]1c1ccccn1)C1(c2ccccc2)CCCC1 217048551 QPKUFWXDXOWPBO-LJQANCHMSA-N 320.436 4.257 70 50 DIIA Cc1c(C(=O)N2CCC[C@@H]2C2CCCCC2)cnn1CC(C)C 159388886 XROJWZZWXLWEGC-GOSISDBHSA-N 317.477 4.032 70 50 DIIA O=S(=O)(Cl)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 100075921 ULTGKXKNKRJOHG-UHFFFAOYSA-N 320.719 4.300 70 50 DIIA CC(=O)Nc1cc(NCc2ccc(Cl)cc2F)ccc1F 160771146 OPZZBGZIUCJNNF-UHFFFAOYSA-N 310.731 4.189 70 50 DIIA C[C@@H](Cc1ccccn1)N(C)C(=O)c1cccc(-c2ccco2)c1 218286709 IKHLWZSOIQJUAY-HNNXBMFYSA-N 320.392 4.045 70 50 DIIA Cc1conc1NC(=O)N(C1CC1)[C@@H]1CCCc2ccccc21 159647552 FDJCFOXWYHGWAH-MRXNPFEDSA-N 311.385 4.057 70 50 DIIA COc1cc(C)ccc1OCc1noc(C2CCCCC2)n1 160607812 LMGXSMRYMNMXAY-UHFFFAOYSA-N 302.374 4.013 70 50 DIIA C=Cc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1 101787395 QLSHRSPPXSAGTR-UHFFFAOYSA-N 314.209 4.244 70 50 DIIA Cc1ccccc1OCC(=O)Nc1scnc1-c1ccccc1 161422306 SDUVZYJGDVMUAD-UHFFFAOYSA-N 324.405 4.136 70 50 DIIA CC(C)n1cc(CCC(=O)Nc2cccnc2)c2ccccc21 218261108 UDJLRJHOAOTRJK-UHFFFAOYSA-N 307.397 4.189 70 50 DIIA O=S(=O)(Cl)C[C@@H](c1ccccc1)c1ccccc1Cl 100006315 IUVNCPUXUXDWNE-ZDUSSCGKSA-N 315.221 4.041 70 50 DIIA CSCc1ccc(C(=O)N(C)[C@@H](C)c2nc(C)sc2C)o1 218302364 IIBYBWKBCYSHAC-VIFPVBQESA-N 324.471 4.049 70 50 DIIA CCN(Cc1nnc(-c2ccccc2C)o1)c1ccc(F)cc1 159449607 CGDYNTWZRWPXKA-UHFFFAOYSA-N 311.360 4.211 70 50 DIIA CC[C@H](Nc1ccc2c(c1)CCC(=O)N2)c1ccc(F)cc1F 160731815 OESRYYIWCGKPDY-INIZCTEOSA-N 316.351 4.413 70 50 DIIA COC(=O)COc1ccc2occ(-c3cc4ccccc4o3)c2c1 217809597 NZOOLDBEGZIBHZ-UHFFFAOYSA-N 322.316 4.398 70 50 DIIA biogenic CCSc1ccc(C(=O)N(C)[C@H](C)c2nccs2)s1 217058990 IWWQSPPMZLGWIF-SECBINFHSA-N 312.485 4.150 70 50 DIIA O=S(=O)(F)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 675064178 DAMOVFVFEWSBKF-UHFFFAOYSA-N 304.264 4.031 70 50 DIIA Cc1ccc(CN(C)C(=O)[C@]2(c3ccccc3)CC23CCCC3)o1 218777323 UBSDTLPMZAAIFI-OAQYLSRUSA-N 323.436 4.449 70 50 DIIA C[Si](C)(Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 169746948 JZWDIKPZWMXPMG-UHFFFAOYSA-N 306.709 4.375 70 50 DIIA Cc1nc([C@@H](C)NC(=O)CSc2ccccc2C)c(C)s1 218003369 KGCHEOHMFVLVEZ-LLVKDONJSA-N 320.483 4.038 70 50 DIIA Cc1ccc(-c2ccc(C(=O)Nc3cccc(F)n3)s2)o1 160746144 XRMYSTKZZKQLJJ-UHFFFAOYSA-N 302.330 4.103 70 50 DIIA Cc1cccc(-c2ccccc2C(=O)NCc2ccnc(C)c2)c1 218698859 WUQCENRNTWWJNU-UHFFFAOYSA-N 316.404 4.295 70 50 DIIA Cc1ccc(-n2cc(CN3CCC[C@@H]3c3ccco3)cn2)cc1 218758202 GVAZVVUHMJSZNQ-GOSISDBHSA-N 307.397 4.111 70 50 DIIA Cc1scc(C(=O)NCCc2cccnc2)c1-c1ccccc1 217051781 CBZOWLVAGDSXPQ-UHFFFAOYSA-N 322.433 4.091 70 50 DIIA O=S(=O)(Cl)c1ccc(Oc2ccc(Cl)cc2)cc1 95698268 XOXRXINFTQAJBW-UHFFFAOYSA-N 303.166 4.060 70 50 DIIA in-vitro Cc1c(C(=O)N2CCC[C@H]2C2CCCCC2)cnn1CC(C)C 159389014 XROJWZZWXLWEGC-SFHVURJKSA-N 317.477 4.032 70 50 DIIA CCSc1ccc(C(=O)N(C)[C@@H](C)c2nccs2)s1 217058955 IWWQSPPMZLGWIF-VIFPVBQESA-N 312.485 4.150 70 50 DIIA CC1=CC[C@H]2CN(C(=O)c3oc4c(F)cccc4c3C)C[C@H]2C1 216977561 QTNKXGBBFKEIDT-UONOGXRCSA-N 313.372 4.309 70 50 DIIA O=S(=O)(F)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1 675064307 GBCFYVJITBPAJF-UHFFFAOYSA-N 305.157 4.319 70 50 DIIA O=S(=O)(Cl)C[C@H](c1ccccc1)c1ccccc1Cl 100006314 IUVNCPUXUXDWNE-CYBMUJFWSA-N 315.221 4.041 70 50 DIIA Cc1nc([C@H](C)NC(=O)CSc2ccccc2C)c(C)s1 218003436 KGCHEOHMFVLVEZ-NSHDSACASA-N 320.483 4.038 70 50 DIIA COc1ccccc1CC(=O)Nc1cccc2c1ccn2C(C)C 218549973 NTGIRKMUFYCKGE-UHFFFAOYSA-N 322.408 4.412 70 50 DIIA C[C@H](Cc1ccccn1)N(C)C(=O)c1cccc(-c2ccco2)c1 218286781 IKHLWZSOIQJUAY-OAHLLOKOSA-N 320.392 4.045 70 50 DIIA CC(=O)c1ccc2c(c1O)[C@H](c1ccc(C(C)C)cc1)CC(=O)O2 217911209 XKQWGWMRFNIGTL-INIZCTEOSA-N 324.376 4.159 70 50 DIIA biogenic Cc1ccc(CN(C)C(=O)[C@@]2(c3ccccc3)CC23CCCC3)o1 218777247 UBSDTLPMZAAIFI-NRFANRHFSA-N 323.436 4.449 70 50 DIIA Cc1nc(-c2ccccc2NC(=O)NC2CCCC2)cs1 218671179 PHBUFEGYCNJSLL-UHFFFAOYSA-N 301.415 4.183 70 50 DIIA O=S(=O)(F)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1 675064983 WINUDOXIMZVKBC-UHFFFAOYSA-N 305.157 4.319 70 50 DIIA O=S(=O)(F)c1ccc2nc(-c3ccccc3)cc(Cl)c2c1 100355167 GLFHBDCZEVQSOQ-UHFFFAOYSA-N 321.760 4.213 70 50 DIIA O=S(=O)(Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)c1 100426507 IWCFSHVDCMFYJU-UHFFFAOYSA-N 320.719 4.300 70 50 DIIA CSCc1ccc(C(=O)N(C)[C@H](C)c2nc(C)sc2C)o1 218302416 IIBYBWKBCYSHAC-SECBINFHSA-N 324.471 4.049 70 50 DIIA O=S(=O)(Cl)c1cccc(Oc2ccccc2Cl)c1 100006157 HRYLDYJKZNFPRY-UHFFFAOYSA-N 303.166 4.060 70 50 DIIA O=C(N1CCC[C@H]1c1ccccn1)C1(c2ccccc2)CCCC1 217048586 QPKUFWXDXOWPBO-IBGZPJMESA-N 320.436 4.257 70 50 DIIA CC(C)[Si](OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C 169743129 LHJCZOXMCGQVDQ-UHFFFAOYSA-N 306.422 4.028 70 50 DIIA