smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features OB1OCc2ccccc21 169747151 XOQABDOICLHPIS-UHFFFAOYSA-N 133.943 -0.096 70 50 ABIA in-vivo CS(=O)(=O)CS(=O)(=O)Cl 95682193 DQDYGBSUPOHHMW-UHFFFAOYSA-N 192.645 -0.443 70 50 ABIA in-vitro O=S(=O)(F)NS(=O)(=O)F 238853765 KTQDYGVEEFGIIL-UHFFFAOYSA-N 181.141 -0.995 70 50 ABIA in-vitro O=S(=O)(F)CCCn1cnnn1 1536180921 OGJPLFNXUOGUEU-UHFFFAOYSA-N 194.191 -0.638 70 50 ABIA O=C1OCCN1S(=O)(=O)Cl 100571795 WMZYIKJSQHNJNC-UHFFFAOYSA-N 185.588 -0.078 70 50 ABIA O=C(O)C(F)(F)S(=O)(=O)F 59796784 VYDQUABHDFWIIX-UHFFFAOYSA-N 178.087 -0.037 70 50 ABIA in-vitro O=C=NS(=O)(=O)Cl 100006942 WRJWRGBVPUUDLA-UHFFFAOYSA-N 141.535 -0.194 70 50 ABIA O=S(=O)(F)C[C@H]1CCNC1 306798297 LQMPKSIEBSQAHM-YFKPBYRVSA-N 167.205 -0.105 70 50 ABIA O=S(=O)(Cl)C[C@@H](O)CF 1535538935 CQOYVIPXHPLDIB-VKHMYHEASA-N 176.596 -0.115 70 50 ABIA Cc1nn(C)c(N)c1S(=O)(=O)F 1535645814 CLVLZWVNRPPRQF-UHFFFAOYSA-N 193.203 -0.031 70 50 ABIA CC(C)(C)NC(=O)NOCC(N)=O 161484394 KDOICGZKLCQVNG-UHFFFAOYSA-N 189.215 -0.499 70 50 ABIA CCOC([SiH3])OCC 200051228 NBBQQQJUOYRZCA-UHFFFAOYSA-N 134.251 -0.292 70 50 ABIA O=C1NC[C@@H](CS(=O)(=O)Cl)O1 157448931 LBKIUYUOEDTXQS-VKHMYHEASA-N 199.615 -0.337 70 50 ABIA O=S(=O)(F)N1CCC(CO)CC1 238851052 DUVPWHPUQQNDGR-UHFFFAOYSA-N 197.231 -0.095 70 50 ABIA O=S(=O)(F)C[C@@H]1CNCCO1 407985712 JTQDVOLRALOGDC-YFKPBYRVSA-N 183.204 -0.726 70 50 ABIA O=C(O)[C@@H]1CCCN1S(=O)(=O)F 2325904028 GWLBYEJSGOULOD-BYPYZUCNSA-N 197.187 -0.250 70 50 ABIA OB1OCc2c(O)cccc21 238659543 IVKXXFQFHVVYKM-UHFFFAOYSA-N 149.942 -0.390 70 50 ABIA Cc1n(S(=O)(=O)F)cc[n+]1C 1772717144 ZUSZQDFYZQFXKI-UHFFFAOYSA-N 179.196 -0.317 70 50 ABIA OB1NN=Cc2cscc21 169872842 NAUZUZYBMRZENM-UHFFFAOYSA-N 151.987 -0.627 70 50 ABIA O=S(=O)(F)C1CNC1 306317323 BEPOTUKGROTUGJ-UHFFFAOYSA-N 139.151 -0.743 70 50 ABIA COC(=O)CCS(=O)(=O)F 149758419 ALGLDWYOBOXXKT-UHFFFAOYSA-N 170.161 -0.151 70 50 ABIA O=S(=O)(Cl)N1CCC(O)CC1 1535514293 XLPIAGMFZFFEJQ-UHFFFAOYSA-N 199.659 -0.073 70 50 ABIA CNS(=O)(=O)F 168497104 WKBFOPPPPFIKOU-UHFFFAOYSA-N 113.113 -0.580 70 50 ABIA OB1OCCc2ccccc21 169746097 CKEWCFGVNDVQSC-UHFFFAOYSA-N 147.970 -0.053 70 50 ABIA in-vitro O=S(=O)(O)F 238809473 UQSQSQZYBQSBJZ-UHFFFAOYSA-N 100.070 -0.241 70 50 ABIA O=C1CCN(S(=O)(=O)F)CC1 1772800684 KWUYNNADLGIPNM-UHFFFAOYSA-N 181.188 -0.134 70 50 ABIA O=S(=O)(F)N1CCC[C@H]1CO 1772796156 KGNLXJXATMMJNG-YFKPBYRVSA-N 183.204 -0.343 70 50 ABIA COc1ccc2c(c1)COB2O 195187604 XBCBZHBKJDEYCI-UHFFFAOYSA-N 163.969 -0.087 70 50 ABIA in-vitro O=S(=O)(F)CCC1CNC1 1857782513 RIJNDZBTAOCHJQ-UHFFFAOYSA-N 167.205 -0.105 70 50 ABIA NC1CCN(S(=O)(=O)F)CC1 1775954994 GGUVFXZQUCRMOP-UHFFFAOYSA-N 182.220 -0.376 70 50 ABIA O=S(=O)(Cl)c1nnc[nH]1 100057824 KRGDHNPMWOBKPN-UHFFFAOYSA-N 167.577 -0.268 70 50 ABIA in-vitro O=S(=O)(F)c1cnc(O)nc1 2325870477 YYQSNHKMHFVBPG-UHFFFAOYSA-N 178.144 -0.160 70 50 ABIA O=S(=O)(F)CCO 116926528 YMURXKSLXJLVBS-UHFFFAOYSA-N 128.124 -0.722 70 50 ABIA BC(=O)O 169795089 KOXIGEBRUGYXFD-UHFFFAOYSA-N 57.845 -0.703 70 50 ABIA CC(=O)CS(=O)(=O)F 259236563 KNEVSMIINCEXKB-UHFFFAOYSA-N 140.135 -0.125 70 50 ABIA O=S(=O)(Cl)C[C@H](O)CF 1535538934 CQOYVIPXHPLDIB-GSVOUGTGSA-N 176.596 -0.115 70 50 ABIA O=S(=O)(F)N1CCNCC1 223012510 DUCYWFHQRQRBCR-UHFFFAOYSA-N 168.193 -0.894 70 50 ABIA CN(C)[SiH](N(C)C)N(C)C 170157265 TWVSWDVJBJKDAA-UHFFFAOYSA-N 161.325 -0.612 70 50 ABIA OB1OCCOc2ccccc21 217045713 RWIDXIVQIIWEJG-UHFFFAOYSA-N 163.969 -0.217 70 50 ABIA N#C[B-](C#N)(C#N)C#N 195879642 KDCFMDHINPOTEA-UHFFFAOYSA-N 114.884 -0.314 70 50 ABIA in-vitro CN1CCN(S(=O)(=O)Cl)CC1 100004304 GDYYZWFHNRVHCC-UHFFFAOYSA-N 198.675 -0.283 70 50 ABIA in-vitro O=C=NS(=O)(=O)F 113452235 RQIMPDXRFCFBGC-UHFFFAOYSA-N 125.080 -0.464 70 50 ABIA CN1N=Cc2sccc2B1O 169872850 DHYSJNFOWHASBD-UHFFFAOYSA-N 166.014 -0.285 70 50 ABIA N#CC1CN(S(=O)(=O)Cl)C1 101695714 MHBMAFUVWZCQBB-UHFFFAOYSA-N 180.616 -0.075 70 50 ABIA in-vitro COc1ccc2c(c1)B(O)OC2 198571140 GAGAFKOBUXAXBW-UHFFFAOYSA-N 163.969 -0.087 70 50 ABIA in-vitro NCC1CN(S(=O)(=O)F)C1 1772718184 WWIKIQPXXNVJCK-UHFFFAOYSA-N 168.193 -0.909 70 50 ABIA Cn1cc(S(=O)(=O)F)c(N)n1 757569086 WBKZTQJSVBDNNW-UHFFFAOYSA-N 179.176 -0.340 70 50 ABIA COC(=O)/C=C/S(=O)(=O)F 299805458 PDDSVEHBHWPDFP-NSCUHMNNSA-N 168.145 -0.028 70 50 ABIA O=S(=O)(F)c1ncn[nH]1 138115386 NJTSYRNPMQYKOY-UHFFFAOYSA-N 151.122 -0.537 70 50 ABIA [BH3-]C(=O)O 169806332 RFIPPHNHWWXDTP-UHFFFAOYSA-N 58.853 -0.970 70 50 ABIA OB1OCc2ccc(O)cc21 169747279 VVRHWLMUVDGIJJ-UHFFFAOYSA-N 149.942 -0.390 70 50 ABIA NCCS(=O)(=O)F 196794898 LAQDLNOKUZORHU-UHFFFAOYSA-N 127.140 -0.756 70 50 ABIA N#CCS(=O)(=O)F 224194778 JLDJRRPZQOZAHZ-UHFFFAOYSA-N 123.108 -0.191 70 50 ABIA N#CC1(CS(=O)(=O)F)CNC1 1772717530 KJOJVXCGACDWHP-UHFFFAOYSA-N 178.188 -0.601 70 50 ABIA CS(=O)(=O)F 95735985 KNWQLFOXPQZGPX-UHFFFAOYSA-N 98.098 -0.085 70 50 ABIA investigational CCOC(=O)CS(=O)(=O)F 220610221 AGUXJGXREDGPMA-UHFFFAOYSA-N 170.161 -0.151 70 50 ABIA CO[SiH](OC)OC 169743383 YUYCVXFAYWRXLS-UHFFFAOYSA-N 122.196 -0.357 70 50 ABIA in-vitro CC1=NNB(O)c2ccsc21 169872853 LVZUMSAOORDPBX-UHFFFAOYSA-N 166.014 -0.237 70 50 ABIA CN(C)c1ccc(BO)cn1 169979144 AQSDZUCLKHNJLZ-UHFFFAOYSA-N 149.990 -0.883 70 50 ABIA in-vitro OB1OCc2cc3c(cc21)OCO3 197430225 DCUIAAXHLXHQLR-UHFFFAOYSA-N 177.952 -0.367 70 50 ABIA C=C[SiH2]C(OC)OC 256080931 ORHSGYTWJUDWKU-UHFFFAOYSA-N 132.235 -0.125 70 50 ABIA OB1NN=Cc2sccc21 169872839 RKYKYHKUQNAXTF-UHFFFAOYSA-N 151.987 -0.627 70 50 ABIA CN(CC#N)S(=O)(=O)Cl 100552838 LWZABXVWZKNQDF-UHFFFAOYSA-N 168.605 -0.075 70 50 ABIA NCC1CCN(S(=O)(=O)F)CC1 1775955784 YMUVVHWADFCZNQ-UHFFFAOYSA-N 196.247 -0.129 70 50 ABIA O=S(=O)(F)[C@H]1CCNC1 306252044 FPSAZTFAOJJQII-BYPYZUCNSA-N 153.178 -0.352 70 50 ABIA CN1C[C@](C)(CS(=O)(=O)F)C1=O 1554692736 SJFSWYAQDPTQSD-ZCFIWIBFSA-N 195.215 -0.236 70 50 ABIA NS(=O)(=O)Cl 245219555 QAHVHSLSRLSVGS-UHFFFAOYSA-N 115.541 -0.571 70 50 ABIA in-vitro COC(=O)CS(=O)(=O)Cl 100002739 YBIPZPBGAGTBGK-UHFFFAOYSA-N 172.589 -0.272 70 50 ABIA in-vitro C#CCOCCS(=O)(=O)F 144587621 HVQHLNVMEKMUEA-UHFFFAOYSA-N 166.173 -0.065 70 50 ABIA OB1OCc2cc(O)ccc21 199928976 GEQGETTVGJBBOI-UHFFFAOYSA-N 149.942 -0.390 70 50 ABIA in-vitro N[C@@H]1CCN(S(=O)(=O)F)C1 1857784828 MDDXSUKQXBGXLG-SCSAIBSYSA-N 168.193 -0.766 70 50 ABIA [SiH3]c1ccccc1 169743138 PARWUHTVGZSQPD-UHFFFAOYSA-N 108.216 -0.323 70 50 ABIA N[C@H]1CCN(S(=O)(=O)F)C1 1857784827 MDDXSUKQXBGXLG-BYPYZUCNSA-N 168.193 -0.766 70 50 ABIA N#CC1(CCS(=O)(=O)F)CNC1 1775955243 KBUOLIBMXDKGRX-UHFFFAOYSA-N 192.215 -0.211 70 50 ABIA N#C[C@@]1(CS(=O)(=O)F)CCNC1 1857778977 YFSNOHDCVAKZEM-LURJTMIESA-N 192.215 -0.211 70 50 ABIA Cn1cnnc1S(=O)(=O)F 306817955 CQGYNQOPHBKPQX-UHFFFAOYSA-N 165.149 -0.527 70 50 ABIA O=S(=O)(F)CC1CNC1 521398961 ZXFVNMJBSXIXGE-UHFFFAOYSA-N 153.178 -0.495 70 50 ABIA O=S(=O)(F)N1CCOCC1 100558286 ZEAXYCPGGIJATK-UHFFFAOYSA-N 169.177 -0.467 70 50 ABIA OB1NN=Cc2ccsc21 169872837 LFSCECOIQBWEIP-UHFFFAOYSA-N 151.987 -0.627 70 50 ABIA CN(C)[SiH](C)N(C)C 170159698 VBYLGQXERITIBP-UHFFFAOYSA-N 132.283 -0.040 70 50 ABIA O=S(=O)(F)C[C@@H]1CCNC1 306798296 LQMPKSIEBSQAHM-RXMQYKEDSA-N 167.205 -0.105 70 50 ABIA O=S(=O)(F)C[C@H]1CNCCO1 407985708 JTQDVOLRALOGDC-RXMQYKEDSA-N 183.204 -0.726 70 50 ABIA CNS(=O)(=O)Cl 98050248 UJJUEJRWNWVHCM-UHFFFAOYSA-N 129.568 -0.311 70 50 ABIA in-vitro N#C[C@]1(CS(=O)(=O)F)CCNC1 1857778978 YFSNOHDCVAKZEM-ZCFIWIBFSA-N 192.215 -0.211 70 50 ABIA O=S(=O)(F)[C@@H]1CCNC1 306252046 FPSAZTFAOJJQII-SCSAIBSYSA-N 153.178 -0.352 70 50 ABIA BC(=O)OC 170155862 OTDVRMNOBRGCJD-UHFFFAOYSA-N 71.872 -0.614 70 50 ABIA O=S(=O)(Cl)N1CCOCC1 100003111 KXIBCCFSAMRWIC-UHFFFAOYSA-N 185.632 -0.198 70 50 ABIA in-vitro O=C1NC[C@H](CS(=O)(=O)Cl)O1 157448782 LBKIUYUOEDTXQS-GSVOUGTGSA-N 199.615 -0.337 70 50 ABIA CN1C[C@@](C)(CS(=O)(=O)F)C1=O 1554692728 SJFSWYAQDPTQSD-LURJTMIESA-N 195.215 -0.236 70 50 ABIA COc1cccc2c1B(O)OC2 169933803 LFQIKTZNNCJYPX-UHFFFAOYSA-N 163.969 -0.087 70 50 ABIA in-vitro NCCCS(=O)(=O)F 722201658 IXZWLHWLRRMPIC-UHFFFAOYSA-N 141.167 -0.366 70 50 ABIA