smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)N/N=C(\C)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 4389481 PIAGGRRMKKTPPK-LSFURLLWSA-N 402.291 4.039 50 30 HIGC COc1ccc2oc(=NNC(=O)c3ccccc3)c(-c3nc4ccccc4[nH]3)cc2c1 254404529 BITWLBSJSBPEBS-UHFFFAOYSA-N 410.433 4.230 50 30 HIGC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN(C)c1ccc([N+](=O)[O-])cn1 8616549 KZUSCPDXVVAGON-UHFFFAOYSA-N 422.228 4.041 50 30 HIGC Cc1ccc(C(=O)NNC(=O)c2c(-n3c(C)ccc3C)sc3c2CCCC3)cc1 1027623 VBJJEZZKPHKEFQ-UHFFFAOYSA-N 407.539 4.418 50 30 HIGC O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1cccs1 63598834 SJZKEZWOGBFZCR-ZVHZXABRSA-N 421.591 4.405 50 30 HIGC O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1 1033676 YBXHHZVHHDHTOD-LPYMAVHISA-N 404.451 4.348 50 30 HIGC COC(=O)c1sccc1N/N=C(\C)c1ccc(NC(=O)C(Cl)Cl)cc1 4324026 MOBDQXAYOMAOMH-AWQFTUOYSA-N 400.287 4.113 50 30 HIGC Cc1noc(-c2ccc(Cl)cc2)c1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1 1047501 OCHUACMKRCGQPZ-UHFFFAOYSA-N 423.778 4.397 50 30 HIGC CN(NC(=O)NC(=O)c1c(Cl)cccc1Cl)c1ccc(Cl)cc1[N+](=O)[O-] 8626577 QXJDUCFJFPXGEV-UHFFFAOYSA-N 417.636 4.046 50 30 HIGC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N/N=C/c1cccs1 1037500 DBWDVEOZJCHRMI-DJKKODMXSA-N 424.956 4.368 50 30 HIGC Cc1ccc(/C=N/NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)o1 4335434 FANVJVPOHWNQPS-IPAMUDLHSA-N 407.857 4.163 50 30 HIGC Cc1nc(-c2nc(-c3c(C(=O)N/N=C/c4ccccc4)noc3C)cs2)cs1 1047825 RVZPXHWWSVMMMK-DNTJNYDQSA-N 409.496 4.302 50 30 HIGC C[S@@](=O)(=N/C=C(\C#N)C(=O)C1CC1)c1ccc(Oc2cccc(F)c2C#N)cc1 12367232 IMUKTRVZELIYHW-UCCVUAKISA-N 409.442 4.333 50 30 HIGC O=C1O[Si](c2ccccc2)(c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1 195778906 KAJTXNJEKZAWKO-RUZDIDTESA-N 407.545 4.048 50 30 HIGC Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)c1ccc(-n2c(C)ccc2C)cc1 1035257 CIMDUIBGKRCPSF-UHFFFAOYSA-N 414.465 4.132 50 30 HIGC CC1(C)C[C@H](N=C=O)C[C@@](C)(CNC(=O)NC[C@@]2(C)C[C@@H](N=C=O)CC(C)(C)C2)C1 238790139 SLSSBKMDWYZIRQ-HTUUBCJYSA-N 418.582 4.127 50 30 HIGC Cc1cccc(C)c1NC(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1 1047712 YMJCBKCFMQUAIU-UHFFFAOYSA-N 419.529 4.312 50 30 HIGC CC(=O)Nc1ccc(/C=N/NC(=O)CSCc2c(Cl)cccc2Cl)cc1 1048036 KXSOHIDCHVKMSH-ZVBGSRNCSA-N 410.326 4.335 50 30 HIGC O=C(CSc1ccccc1[N+](=O)[O-])NNC(=O)c1sc2ccccc2c1Cl 8618013 OCRAPNCFJHPOJH-UHFFFAOYSA-N 421.887 4.016 50 30 HIGC CCCS(=O)(=O)C1=C(N)OC(c2ccccc2)=C(C#N)[C@H]1c1ccc(Cl)cc1 1037540 NNSTZGIYLDTELB-GOSISDBHSA-N 414.914 4.341 50 30 HIGC O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1cccn1-c1ccc(F)cc1 1043810 QEJONNSHVNSZBJ-UHFFFAOYSA-N 422.407 4.267 50 30 HIGC CC(C)(C)c1cc2nc(C(F)(F)F)cc(NNC(=O)c3ccc(Cl)cc3)n2n1 1039370 QHIBDLKKCVOKOK-UHFFFAOYSA-N 411.815 4.456 50 30 HIGC CCSSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 72190693 GSMBHYPHPKZALE-GOSISDBHSA-N 403.525 4.380 50 30 HIGC CN(C)/C=N/NC(=O)c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1 4394401 WPYWSAAUULNLHT-UFFVCSGVSA-N 400.693 4.461 50 30 HIGC O=C(NN=Cc1cnc(N2CCC(C(F)(F)F)CC2)s1)c1ccc(Cl)cc1 1082839280 GTZKHBPDCOFREY-UHFFFAOYSA-N 416.856 4.339 50 30 HIGC C[S@](=O)(=N/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1037787 HRBCRJWHKJOTFV-JOPVOSQUSA-N 415.323 4.289 50 30 HIGC O=C(CCCl)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21 725274107 LPQIDSMZVAUKJA-UHFFFAOYSA-N 410.779 4.128 50 30 HIGC Cc1nc(-c2nc(-c3c(C(=O)N/N=C/c4cccs4)noc3C)cs2)cs1 3119961 QETZZDLTPWXQJW-NGYBGAFCSA-N 415.525 4.364 50 30 HIGC O=C(NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)Nc1ccc(Cl)cc1 1040054 SAHZPTGIMJFXLV-UHFFFAOYSA-N 412.755 4.186 50 30 HIGC N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccccn1 6489836 GQGSUTLBDUMVRU-UKTHLTGXSA-N 421.322 4.370 50 30 HIGC Cc1nn(C)c2nc(NNC(=O)Nc3c(Cl)cncc3Cl)cc(C(C)C)c12 34295784 VGBOLPGMBHQLPU-UHFFFAOYSA-N 408.293 4.251 50 30 HIGC Cc1noc(-c2ccc(C(F)(F)F)cc2)c1C(=O)NNC(=O)c1ccc(Cl)cc1 1047503 PVWUBTXCITYZSU-UHFFFAOYSA-N 423.778 4.397 50 30 HIGC CCn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(=O)c2cc(C(F)(F)F)ccc21 3126845 NZIUXXKSJITOBE-KIBLKLHPSA-N 421.806 4.458 50 30 HIGC CCn1cc(C(=O)N/N=C/c2ccccc2Cl)c(=O)c2cc(C(F)(F)F)ccc21 3126847 GXFMUPYZXSLXQX-KIBLKLHPSA-N 421.806 4.458 50 30 HIGC Cc1cc(C(=O)N/N=C/c2ccccn2)nn1-c1c(Cl)cc(Cl)cc1Cl 1047226 AQEZODVICNQAPH-LSFURLLWSA-N 408.676 4.300 50 30 HIGC C=C(CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)[C@H](Br)CC[C@]21C)[C@H](O)CO 140389214 LWCMNEXXVMTKFW-WGEZERDCSA-N 403.401 4.043 50 30 HIGC Cc1nc(-c2cccs2)sc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1 1047517 VTYSWLCRMHJEEE-UHFFFAOYSA-N 411.430 4.274 50 30 HIGC O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(OC(F)(F)F)cc1 1047844 BWHGEISMXVWQQZ-UHFFFAOYSA-N 423.338 4.235 50 30 HIGC CC(C)S(=O)(=O)c1csc(C(=O)N/N=C\c2ccccc2Cl)c1Cl 4696999 KDSLHGSNKCHNNB-WSVATBPTSA-N 405.328 4.001 50 30 HIGC O=C(NNC(=O)c1ccc(Oc2ccc(Cl)cc2)nc1)c1ccc(Cl)cc1 1047887 DQNVPGVJYDXEQO-UHFFFAOYSA-N 402.237 4.256 50 30 HIGC O=C(NNC(=O)c1ccc(C#Cc2ccccc2)o1)Nc1cc(Cl)cc(Cl)c1 1039845 VOHXJFNDFAMCKA-UHFFFAOYSA-N 414.248 4.453 50 30 HIGC C[S@@](=O)(=N/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 12366980 HRBCRJWHKJOTFV-VLSFKVKESA-N 415.323 4.289 50 30 HIGC O=C(NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 3046038 XUKGZFZNXGUTCP-UHFFFAOYSA-N 410.701 4.452 50 30 HIGC N#C/C(=C\c1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N 4299828 FGWYBKRIYIIHEL-LDADJPATSA-N 405.417 4.328 50 30 HIGC O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1nc2ccccc2nc1C(F)(F)F 1028248 YWKIIILKRRVWCG-YCPBAFNGSA-N 412.293 4.431 50 30 HIGC CCc1cccc(C)c1NC(=O)NNC(=O)Cc1nc(-c2ccccc2)sc1C 1043275 TZPZWACCLNPVNS-UHFFFAOYSA-N 408.527 4.385 50 30 HIGC O=C(NNC(=O)c1cccn1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 1043817 GQOVCBCRTIEBRC-UHFFFAOYSA-N 407.232 4.390 50 30 HIGC C=C(CC[C@H]1[C@@]2(C)CC[C@@H](Br)C(C)(C)[C@H]2CC[C@@]1(C)O)[C@@H](O)CO 257478397 LWCMNEXXVMTKFW-FPMBYBGASA-N 403.401 4.043 50 30 HIGC O=C(NNc1nccc(C(F)(F)F)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3118988 DKPOSVBMMGFXKL-UHFFFAOYSA-N 418.219 4.290 50 30 HIGC O=C(NNC(=O)c1csc(COc2ccccc2Cl)n1)c1ccc(Cl)cc1 1047448 UOOZSNYIZKVHDD-UHFFFAOYSA-N 422.293 4.104 50 30 HIGC Cc1noc(-c2ccc(C(F)(F)F)cc2)c1C(=O)NNC(=O)Nc1ccccc1 1047520 MFTGBHNMDXXMIB-UHFFFAOYSA-N 404.348 4.135 50 30 HIGC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNC(=S)NC(C)(C)C 3135264 MKLPSCBCIAFGIZ-UHFFFAOYSA-N 416.334 4.256 50 30 HIGC Cc1nc(C(F)(F)F)c(C(=O)NNc2ncc(C(F)(F)F)cc2Cl)s1 3137834 FTEHELKCOGTHLB-UHFFFAOYSA-N 404.723 4.294 50 30 HIGC N#C/C(=C\Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 18272014 BWDBCUVHMREGTO-XNTDXEJSSA-N 402.781 4.489 50 30 HIGC O=C(NNc1nccc(-c2cccnc2)n1)Nc1ccc(SC(F)(F)F)cc1 1040632 RZDZNYQVJGBZEA-UHFFFAOYSA-N 406.393 4.299 50 30 HIGC Cc1nc(C(F)(F)F)c(C(=O)NNc2ncc(Cl)cc2C(F)(F)F)s1 3137835 OZAMWFNYFGXTNK-UHFFFAOYSA-N 404.723 4.294 50 30 HIGC O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1ccccc1 59602196 QGMQTEHMYHIFJA-WGOQTCKBSA-N 415.562 4.344 50 30 HIGC Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1 1034248 HTRBCWBOUDJLDF-UHFFFAOYSA-N 405.401 4.212 50 30 HIGC N#C/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 18212495 JQPOXAVHHANEQU-XNTDXEJSSA-N 402.781 4.489 50 30 HIGC CC1(C)C[C@H](N=C=O)C[C@](C)(CNC(=O)NC[C@@]2(C)C[C@H](N=C=O)CC(C)(C)C2)C1 100050884 SLSSBKMDWYZIRQ-WKZKVMAPSA-N 418.582 4.127 50 30 HIGC CC(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1 1040541 CYBGFFDYDRBWHJ-UHFFFAOYSA-N 400.312 4.036 50 30 HIGC CC(=O)Nc1ccc(C=NNC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1 254509072 KNWTVZLLAMGRAO-UHFFFAOYSA-N 401.466 4.296 50 30 HIGC O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)Nc1ccccc1 1033668 VYZFADHYUNPDAY-UHFFFAOYSA-N 406.536 4.307 50 30 HIGC O=C(CCl)Nc1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1 33352928 CDVDZDWJEXIYAM-QURGRASLSA-N 419.846 4.385 50 30 HIGC CCCCC#Cc1ccc(C(=O)NNC(=O)Nc2ccc(OC(F)(F)F)cc2)o1 4364230 RILREICVQHHRLQ-UHFFFAOYSA-N 409.364 4.186 50 30 HIGC CC1(C)C[C@H](N=C=O)C[C@](C)(CNC(=O)NC[C@@]2(C)C[C@@H](N=C=O)CC(C)(C)C2)C1 238790140 SLSSBKMDWYZIRQ-PTRHGPIFSA-N 418.582 4.127 50 30 HIGC N#CC(N)=C(C#N)N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1 2265279791 VRXDVXGWRLZTBT-UHFFFAOYSA-N 401.304 4.042 50 30 HIGC Br[C@@H]1C[C@H]2[C@@H](C[C@H]1Br)C2(Br)Br 306281932 LPUSFNNWTPCHBJ-JGWLITMVSA-N 411.757 4.039 50 30 HIGC Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)c2ccccc2C(F)(F)F)cc1 1043402 GVVXRTRQPGQYGH-UHFFFAOYSA-N 401.388 4.188 50 30 HIGC Cc1ccc2c(c1)C(=NOC(=O)CCCl)C(=O)N2Cc1cccc(C(F)(F)F)c1 254868569 WNLJWQUVIHIHER-UHFFFAOYSA-N 424.806 4.437 50 30 HIGC O=C1O[Si](c2ccccc2)(c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1 195778908 KAJTXNJEKZAWKO-VWLOTQADSA-N 407.545 4.048 50 30 HIGC C=C(CC[C@H]1[C@@]2(C)CC[C@@H](Br)C(C)(C)[C@H]2CC[C@@]1(C)O)[C@H](O)CO 257478398 LWCMNEXXVMTKFW-WRPXMVFYSA-N 403.401 4.043 50 30 HIGC O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1cccs1 1034735 BLTRXKLGLWCNLJ-LPYMAVHISA-N 417.450 4.273 50 30 HIGC Nc1c(C(=O)N/N=C/c2cccnc2)oc2nc(-c3ccco3)cc(-c3ccco3)c12 1035615 WJLCXHLJYYHQBC-BRJLIKDPSA-N 413.393 4.089 50 30 HIGC O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)C(=O)Nc1ccc(Cl)c(Cl)c1 8637153 LMOCIHSGSKTHHJ-CGOBSMCZSA-N 421.067 4.095 50 30 HIGC COC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)[C@H](C(C)C)OCN1Cc1ccccc1 196069555 OFXLEKMBGYYVLF-SIKLNZKXSA-N 407.627 4.435 50 30 HIGC in-vitro O=C(NNc1ccc(I)cc1)c1cc(Cl)cc(Cl)c1 1047257 SBBCIVLSVZTGBN-UHFFFAOYSA-N 407.038 4.355 50 30 HIGC O=C(NNC(=O)C1c2ccccc2Oc2ccccc21)c1cccc(C(F)(F)F)c1 1043123 AQZFMQAOLLACFH-UHFFFAOYSA-N 412.367 4.404 50 30 HIGC C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](Br)C21OCCO1 96334373 DKXAAPZYBUXMIL-CUPSPLGBSA-N 411.380 4.427 50 30 HIGC Cc1sc(-c2ccccc2)nc1CC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1 1043269 AFSVPVZSBABOLR-UHFFFAOYSA-N 419.428 4.141 50 30 HIGC Cc1ccc(NC(=O)NNC(=O)CN2c3ccccc3Sc3ccccc32)cc1 1034210 CULKCIZTOPVRKX-UHFFFAOYSA-N 404.495 4.451 50 30 HIGC O=c1c2cccc(O)c2nc(-c2ccc(OCCCl)cc2)n1-c1ccc(O)cc1 34752990 VRRTXIDCLQEYQY-UHFFFAOYSA-N 408.841 4.082 50 30 HIGC O=C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)NN=Cc1ccc(F)cc1 252620748 MLGLBYITKZIIER-UHFFFAOYSA-N 417.484 4.285 50 30 HIGC CCOC(=O)N/N=C(\C)c1ccccc1-c1ccccc1/C(C)=N/NC(=O)OCC 4390426 XEIOKTFINJYSRL-DFEHQXHXSA-N 410.474 4.294 50 30 HIGC Cc1oc(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)nc1-c1ccccc1 1039421 APKVHXZQANIVGW-UHFFFAOYSA-N 404.348 4.135 50 30 HIGC O=C(CSc1ncnc2sc3c(c12)CCCC3)N/N=C/c1ccccc1Cl 4334668 CCDRRYDLOZMCBV-NUGSKGIGSA-N 416.959 4.466 50 30 HIGC N#C/C(C(N)=O)=C1/SC=C(c2ccc(Br)cc2)N1Cc1ccccc1 4323521 CQXLFSUFXCPHGW-MNDPQUGUSA-N 412.312 4.217 50 30 HIGC CC1(C)C[C@@H](N=C=O)C[C@@](C)(CNC(=O)NC[C@@]2(C)C[C@@H](N=C=O)CC(C)(C)C2)C1 100485275 SLSSBKMDWYZIRQ-SGNKAXLRSA-N 418.582 4.127 50 30 HIGC CC(C)(C)C(=O)NNC(=O)c1ccc(Oc2ccc(C3SCCS3)cc2)o1 1047569 SWSIAXFDFFVHPU-UHFFFAOYSA-N 406.529 4.358 50 30 HIGC Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1043403 YMVZDRDCWFTDBS-UHFFFAOYSA-N 417.387 4.068 50 30 HIGC CCCS(=O)(=O)C1=C(N)OC(c2ccccc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1 1037541 NNSTZGIYLDTELB-SFHVURJKSA-N 414.914 4.341 50 30 HIGC O=C(N/N=C/c1ccc(Cl)cc1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 1042411 PJHZBJYQHADXII-GEVRCRHISA-N 401.175 4.424 50 30 HIGC C[S@](=O)(=N/C=C(\C#N)C(=O)C1CC1)c1ccc(Oc2cccc(F)c2C#N)cc1 1039093 IMUKTRVZELIYHW-FZISZGEFSA-N 409.442 4.333 50 30 HIGC O=C(N/N=C/c1ccccc1Cl)c1nc(-c2ccc(OC(F)(F)F)cc2)no1 1047736 ZCTDQAZHXYGRAK-LSFURLLWSA-N 410.739 4.053 50 30 HIGC COc1ccc(NC(=S)NNC(=O)CSCc2cccc3ccccc23)cc1 4336245 JQXMEURDAOFISK-UHFFFAOYSA-N 411.552 4.099 50 30 HIGC O=C(COc1ccc(SC(F)(F)F)cc1)NNC(=O)Nc1ccc(Cl)cc1 1025069 HZHDORRPKMNTPI-UHFFFAOYSA-N 419.812 4.184 50 30 HIGC Cc1ccc2c(c1)C(=NOC(=O)CCl)C(=O)N2Cc1cccc(C(F)(F)F)c1 2265276942 YSUAJFROTHGBHL-UHFFFAOYSA-N 410.779 4.047 50 30 HIGC O=C(OC1CCN(CCBr)CC1)C(c1ccccc1)c1ccccc1 3630868 NWGPSDUQIXGOMR-UHFFFAOYSA-N 402.332 4.221 50 30 HIGC CCOc1cc(C=C(C#N)C(=O)Nc2ccccc2F)cc(Br)c1O 2265321743 CSVMYNQURXWUGY-UHFFFAOYSA-N 405.223 4.238 50 30 HIGC Nc1c(C(=O)N/N=C/c2cccnc2)oc2nc(-c3ccccc3)cc(-c3ccco3)c12 1035478 XPSUEJCKLSFOGT-MZJWZYIUSA-N 423.432 4.496 50 30 HIGC