smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(C)cc1C 216924825 QCRPGVLMNQBKRY-QGZVFWFLSA-N 288.435 3.213 70 40 CGIB CSc1ccccc1NC(=O)CC1CCN(C)CC1 216895638 STCCPDOISLBEIN-UHFFFAOYSA-N 278.421 3.079 70 40 CGIB Fc1ccccc1Cn1ccc(-c2ccncc2)n1 216694814 LNTLHZWISCVSSG-UHFFFAOYSA-N 253.280 3.133 70 40 CGIB O=S(=O)(Cl)c1c(C(F)(F)F)ccc(Cl)c1F 103626040 OOCXKIVHRIJBCM-UHFFFAOYSA-N 297.056 3.425 70 40 CGIB Cc1cc(C(=O)NC[C@@H]2CCCN2c2ccccc2)c(C)o1 217807852 HPDPDXNPALXYTI-INIZCTEOSA-N 298.386 3.295 70 40 CGIB [N-]=[N+]=NC(=O)c1ccccc1NC(=O)c1ccccc1 196432101 NWBCASBVZAUNGT-UHFFFAOYSA-N 266.260 3.389 70 40 CGIB CCC[C@@H](OCC)c1ccc(S(=O)(=O)Cl)cc1 103670519 CBLSNTWEIUHOMR-GFCCVEGCSA-N 276.785 3.492 70 40 CGIB Brc1cccc(-n2ccc(C3OCCO3)c2)c1 216700551 YSWCPLFWGGZJRC-UHFFFAOYSA-N 294.148 3.285 70 40 CGIB CC(C)(C)COc1ccc(S(=O)(=O)Cl)cc1 103612750 JIXCNZRJDMCRPN-UHFFFAOYSA-N 262.758 3.039 70 40 CGIB O=S(=O)(Cl)c1ccsc1-c1ccccc1 100004472 HWTCQMPLZXWABG-UHFFFAOYSA-N 258.751 3.343 70 40 CGIB CN1CCC[C@H](C(=O)Nc2ccc3ccccc3c2)C1 216905703 FJEZKJIPJHBBOQ-HNNXBMFYSA-N 268.360 3.120 70 40 CGIB CC[C@@H](OC(C)C)c1cccc(S(=O)(=O)Cl)c1 103633345 UJVUMIZWDMBNAY-GFCCVEGCSA-N 276.785 3.490 70 40 CGIB CCC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 217559109 QYXCATHACHLART-ULAZLLGUSA-N 293.366 3.335 70 40 CGIB Clc1cccc(Cc2nc(-c3cccnc3)no2)c1 216670037 CGKGDCLTMUWRDI-UHFFFAOYSA-N 271.707 3.376 70 40 CGIB COc1ccc([C@H]2SCCN2C(=O)c2ccco2)cc1 217627810 UQLMYURIIOKQEM-OAHLLOKOSA-N 289.356 3.176 70 40 CGIB CSc1cccc(NC(=O)CC2CCN(C)CC2)c1 216893978 JKSAFZMGPRPIKW-UHFFFAOYSA-N 278.421 3.079 70 40 CGIB COc1ccccc1CCCNC(=O)CCc1ccccc1 218171081 LNAHQKAQULVOKQ-UHFFFAOYSA-N 297.398 3.377 70 40 CGIB CCCCOc1cc(F)c(S(=O)(=O)Cl)c(F)c1 103624763 ISSVHISYDYYKED-UHFFFAOYSA-N 284.711 3.071 70 40 CGIB C[C@@H]1CC[C@@H]1COc1ccc(S(=O)(=O)Cl)cc1 242495355 GCPBSBKANSPVPS-NXEZZACHSA-N 274.769 3.039 70 40 CGIB CCOc1ccc(C(C)C)cc1S(=O)(=O)Cl 95698141 LHEBJMMNCSBOCQ-UHFFFAOYSA-N 262.758 3.136 70 40 CGIB Nc1nnc(-c2cccc(OCc3ccccc3F)c2)o1 216801254 LQXDXSWFDMUHPI-UHFFFAOYSA-N 285.278 3.037 70 40 CGIB [N-]=[N+]=NC(=O)/C=C\c1ccc(/C=C\C(=O)N=[N+]=[N-])cc1 13402648 QGGOIEWGOFUEFT-SFECMWDFSA-N 268.236 3.387 70 40 CGIB C[C@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(CO)[C@H](C)[C@@H]32 217360698 QGYCBFBDEJEBLL-UBXVHVAWSA-N 288.387 3.180 70 40 CGIB COc1ccc([C@H]2SCCN2C(=O)NC(C)(C)C)cc1 217629141 DLWOZGBESVIOIX-CYBMUJFWSA-N 294.420 3.251 70 40 CGIB CC(C)(C)C(=O)NC[C@](C)(O)c1cc2ccccc2s1 217497203 JYLWQUCGMGMGCL-INIZCTEOSA-N 291.416 3.271 70 40 CGIB N=C(N)CC(=O)Nc1ccccc1Sc1ccccc1 217751986 NMCLJFTUQBZZFK-UHFFFAOYSA-N 285.372 3.102 70 40 CGIB Cc1[nH]c2ccccc2c(=O)c1CNc1ccccc1 217428458 QFMWIFXNJYOXOK-UHFFFAOYSA-N 264.328 3.449 70 40 CGIB CN(C)CCOC(=O)[C@@]12C[C@@H]3C[C@@](C)(C[C@@](C)(C3)C1)C2 217763067 RXPHWWJZBKFPIP-BGOPPPGBSA-N 279.424 3.088 70 40 CGIB O=C(OCCCCCCCCCCC[SiH3])C(F)(F)F 627274943 PGPGWHSBNSRQEE-UHFFFAOYSA-N 298.421 3.387 70 40 CGIB Cc1ccccc1Cn1cc(C(N)=O)c2ccccc21 216946300 YZVYDQBGDVBOQJ-UHFFFAOYSA-N 264.328 3.097 70 40 CGIB Cn1c2ccccc2c2cc(S(=O)(=O)Cl)ccc21 59996628 HUGGWTFEJQFFBF-UHFFFAOYSA-N 279.748 3.259 70 40 CGIB Cc1ccccc1COc1ccc(-c2nnc(N)o2)cc1 216807932 NFINHXQZFKDEOG-UHFFFAOYSA-N 281.315 3.206 70 40 CGIB Cc1ncc(-c2ncc(-c3ccccc3Cl)[nH]2)cn1 216625921 LAXRBVXMKAADSN-UHFFFAOYSA-N 270.723 3.496 70 40 CGIB C[C@](O)(CNC(=O)[C@H]1CC=CCC1)c1cc2ccccc2o1 217992662 KOXDVVYXSVMVMY-UGSOOPFHSA-N 299.370 3.113 70 40 CGIB CCCOc1ccc(SC)cc1S(=O)(=O)Cl 103702949 VLWHFKARHPJNPF-UHFFFAOYSA-N 280.798 3.125 70 40 CGIB CC[C@H](C(=O)Nc1ccn2nccc2c1)c1ccccc1 217954936 VXZVYZRXTMURRF-INIZCTEOSA-N 279.343 3.467 70 40 CGIB CC(C)(C)c1nc2ccc(S(=O)(=O)Cl)cc2o1 105538434 YOHZOWIJNJRHFO-UHFFFAOYSA-N 273.741 3.053 70 40 CGIB Cc1ccc(Cl)c(S(=O)(=O)Cl)c1Cl 100501884 MECQULFAAYGDDW-UHFFFAOYSA-N 259.541 3.229 70 40 CGIB Cc1ccc(CCC(=O)NCCOc2ccc(C)cc2)cc1 218533389 BNJDHDBTLJDFNV-UHFFFAOYSA-N 297.398 3.431 70 40 CGIB CC(C)COc1cc(S(=O)(=O)Cl)ccc1Cl 225784182 VUMISYYOOPDQHM-UHFFFAOYSA-N 283.176 3.302 70 40 CGIB C[C@](O)(CNC(=O)CC1CC1)c1cc2ccccc2s1 217508645 ALKRQDXMPWGACR-INIZCTEOSA-N 289.400 3.025 70 40 CGIB COc1ccc2cc(S(=O)(=O)Cl)ccc2c1Cl 100187503 GEQWITQJYWFQMK-UHFFFAOYSA-N 291.155 3.429 70 40 CGIB O=C(/C=C/c1ccsc1)NCC[C@@H](O)c1ccsc1 217533459 PEQQGEYQFQSLIC-ZIYVKSGCSA-N 293.413 3.063 70 40 CGIB Brc1ccccc1-n1ccc(C2OCCO2)c1 216701193 FKUOKJRZGPZQBH-UHFFFAOYSA-N 294.148 3.285 70 40 CGIB CCCc1sc2ncccc2c1S(=O)(=O)Cl 218818216 VGQZNGPZOHSDSY-UHFFFAOYSA-N 275.782 3.176 70 40 CGIB CC(C)CO[C@@H](C)c1ccc(S(=O)(=O)Cl)cc1 103670626 XWLRPONVBCXQPR-JTQLQIEISA-N 276.785 3.348 70 40 CGIB Nc1nnc(-c2ccc(OCc3cccc(F)c3)cc2)o1 216808099 MQAIZLXPILEIGO-UHFFFAOYSA-N 285.278 3.037 70 40 CGIB Cc1ccccc1Cn1c(C)c(C(N)=O)c2ccccc21 216946490 SPHOANMJBLDKRH-UHFFFAOYSA-N 278.355 3.405 70 40 CGIB Cl[Si](Cl)(Cl)c1cccc(Br)c1 196682465 CVRPQBVHLGGDBH-UHFFFAOYSA-N 290.447 3.311 70 40 CGIB CC(C)COc1ccc(S(=O)(=O)Cl)c(Cl)c1 100588444 ZQLDUTOXUCWVDO-UHFFFAOYSA-N 283.176 3.302 70 40 CGIB CC(C)O[C@@H](C)c1ccc(S(=O)(=O)Cl)cc1 103670546 FFJBYMJNGOMARM-VIFPVBQESA-N 262.758 3.100 70 40 CGIB CC[C@H](NC(=O)C1CCN(C)CC1)c1ccc(C)cc1C 216924846 QCRPGVLMNQBKRY-KRWDZBQOSA-N 288.435 3.213 70 40 CGIB CCCCn1cc(-c2ccc(S(=O)(=O)Cl)cc2)cn1 103701049 WGCJSQJLYGMISV-UHFFFAOYSA-N 298.795 3.278 70 40 CGIB CO[C@@H](CC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670479 QYFYDYPKVAQVSZ-LBPRGKRZSA-N 276.785 3.348 70 40 CGIB CC[C@]12C[C@@H]3C[C@H](C1)C[C@@](C(=O)OCCN(C)C)(C3)C2 217403993 DQKPQHOBMBCXJN-ZHZCFWQKSA-N 279.424 3.088 70 40 CGIB COc1cccc(-n2ccc([C@@H]3OCCS3)c2)c1 216702447 LLLNIPODSFXXHR-CQSZACIVSA-N 261.346 3.248 70 40 CGIB CCCOc1ccc(Cl)c(S(=O)(=O)Cl)c1 103700336 WHIHEXFQDMIITB-UHFFFAOYSA-N 269.149 3.056 70 40 CGIB CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Cl 100757746 WFWLRDPTSNKLKJ-UHFFFAOYSA-N 276.785 3.445 70 40 CGIB Cc1cccc(C(=O)n2c(C)c(C(N)=O)c3ccccc32)c1 216949922 JQVBFYYUOWQYNI-UHFFFAOYSA-N 292.338 3.046 70 40 CGIB O=C(N1CCCC1)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2 217770648 LCNCIHUTOLLQBK-IKARSPCKSA-N 267.800 3.187 70 40 CGIB O=C(NCCOc1ccccc1Cl)c1cccc(F)c1 159448576 NJWDNRJFNWNEEU-UHFFFAOYSA-N 293.725 3.288 70 40 CGIB CSc1nc(N)cc(-c2ccccc2Cl)n1 217367245 KMARXLDVTLNZLW-UHFFFAOYSA-N 251.742 3.101 70 40 CGIB CC(C)n1cc(-c2ccc(S(=O)(=O)Cl)cc2)cn1 103701056 LYACRMNJZHNUTG-UHFFFAOYSA-N 284.768 3.059 70 40 CGIB O=S(=O)(Cl)c1ccc2c(Cl)cnc(Cl)c2c1 100134696 UVTOICZCRRXFKE-UHFFFAOYSA-N 296.562 3.469 70 40 CGIB in-vitro Fc1ccc(Cl)c(Br)c1[B-](F)(F)F 258836805 PXVIQARGOGGUIL-UHFFFAOYSA-N 276.243 3.296 70 40 CGIB CCCCCCn1nc(C)c(S(=O)(=O)Cl)c1C 103116063 AGVUASMYGLHAEF-UHFFFAOYSA-N 278.805 3.008 70 40 CGIB Cc1c(C(N)=O)c2ccccc2n1Cc1cccc(F)c1 216946688 LPNOECZKWGZSKK-UHFFFAOYSA-N 282.318 3.236 70 40 CGIB CC(C)CCOc1ccc(S(=O)(=O)Cl)cc1 100562965 QZMKMIOBMCHVJC-UHFFFAOYSA-N 262.758 3.039 70 40 CGIB in-vitro CC(C)(C)c1ccc(CCS(=O)(=O)Cl)cc1 100647159 PQLNRZFNTXVCQW-UHFFFAOYSA-N 260.786 3.095 70 40 CGIB Cc1ccc(-c2cnc(-c3cnc(C)nc3)[nH]2)cc1 216625861 AIBHRZGVNNXBRZ-UHFFFAOYSA-N 250.305 3.151 70 40 CGIB O=S(=O)(Cl)c1ccc2ccc(Cl)cc2c1 100186486 XZHQZGPVPIOPFH-UHFFFAOYSA-N 261.129 3.421 70 40 CGIB COC(=O)c1cccc(Cn2ccc(-c3cccs3)n2)c1 216692075 NRAUXDDSCOKLBL-UHFFFAOYSA-N 298.367 3.447 70 40 CGIB COc1ccccc1Cc1nnc(-c2cccs2)o1 216669393 MOZRCFHSLBZEBB-UHFFFAOYSA-N 272.329 3.398 70 40 CGIB CCC(=O)N1CCC(c2nnc(-c3ccc(C)cc3)o2)CC1 216633053 JECMZIFSXNJEGH-UHFFFAOYSA-N 299.374 3.161 70 40 CGIB COc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 216703035 WBRPNSBIDPZMFQ-AWEZNQCLSA-N 261.346 3.248 70 40 CGIB COc1ccccc1-c1cnc(-c2ccncc2)[nH]1 216625803 VTBIWGJCJYSZIZ-UHFFFAOYSA-N 251.289 3.147 70 40 CGIB CCCn1nc(-c2ccccc2)c2ccccc2c1=O 218449495 JNFKHODVQBXHCR-UHFFFAOYSA-N 264.328 3.474 70 40 CGIB Fc1ccc(CSc2nnc(C(F)F)[nH]2)cc1 216902068 NVGSQNPPZUMNTM-UHFFFAOYSA-N 259.256 3.174 70 40 CGIB Fc1cccc(CSc2nnc(C(F)F)[nH]2)c1 216902118 WGCXCVZBHQSWAO-UHFFFAOYSA-N 259.256 3.174 70 40 CGIB CC(C)Oc1ccc(Cl)c(S(=O)(=O)Cl)c1 103700341 MIYYOSBYTFNPJH-UHFFFAOYSA-N 269.149 3.055 70 40 CGIB O=S(=O)(OC1=CCCCCCC1)C(F)(F)F 44280623 YLZNQFXAEQJJNR-UHFFFAOYSA-N 258.261 3.091 70 40 CGIB [N-]=[N+]=NC(=O)C=Cc1ccc(C=CC(=O)N=[N+]=[N-])cc1 2049238504 QGGOIEWGOFUEFT-UHFFFAOYSA-N 268.236 3.387 70 40 CGIB Cc1ccc(Cn2cc(C(N)=O)c3ccccc32)cc1 216947114 BHTMWXFKCPRQFW-UHFFFAOYSA-N 264.328 3.097 70 40 CGIB O=S(=O)(Cl)c1cccc(C(F)(F)F)c1Cl 97971806 QHZPYQQXLBLSLZ-UHFFFAOYSA-N 279.066 3.286 70 40 CGIB CCOc1ccc2ccc(S(=O)(=O)Cl)cc2c1 100187965 MBROCIXIVKLWLO-UHFFFAOYSA-N 270.737 3.166 70 40 CGIB in-vitro C[C@@](O)(CNC(=O)[C@@H]1CC=CCC1)c1cc2ccccc2o1 217992748 KOXDVVYXSVMVMY-FZKQIMNGSA-N 299.370 3.113 70 40 CGIB CC[C@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(C)cc1C 216919212 QNANCMKDVHBVLZ-RDJZCZTQSA-N 288.435 3.213 70 40 CGIB CCCO[C@H](CC)c1ccc(S(=O)(=O)Cl)cc1 103670594 CCZXYUWHPCYATO-GFCCVEGCSA-N 276.785 3.492 70 40 CGIB CC[C@@H](OC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670557 BJWFPYPNPQFGIS-GFCCVEGCSA-N 276.785 3.490 70 40 CGIB CCN1C(=O)CS[C@H]1c1ccn(-c2ccccc2C)c1 216706975 IJIBAWLLOYJFOI-INIZCTEOSA-N 286.400 3.380 70 40 CGIB CCN1C(=O)CS[C@@H]1c1ccn(-c2cccc(F)c2)c1 216709160 WNLNLNSYFRBMCT-OAHLLOKOSA-N 290.363 3.210 70 40 CGIB Cl[Si](Cl)(Cl)c1ccccc1Br 196682235 PLNNDWMRUGUSCT-UHFFFAOYSA-N 290.447 3.311 70 40 CGIB CC(C)COc1ccc(Cl)c(S(=O)(=O)Cl)c1 103700345 JXBMEQIMHJQUSM-UHFFFAOYSA-N 283.176 3.302 70 40 CGIB COc1ccc(-c2ncc(-c3cccnc3)[nH]2)cc1 216628357 BKCOFFYBLICGHU-UHFFFAOYSA-N 251.289 3.147 70 40 CGIB COc1cccc(-c2ccc(S(=O)(=O)Cl)cc2)c1 98009746 DVQBUJTYQXKLKZ-UHFFFAOYSA-N 282.748 3.290 70 40 CGIB NNc1nc2ccc(Oc3ccccc3)cc2s1 216765684 SSWGGVZJFNRVDM-UHFFFAOYSA-N 257.318 3.374 70 40 CGIB CN1CCC[C@@H](C(=O)Nc2cccc3ccccc23)C1 216782150 PEUSNOZAHFDKAA-CQSZACIVSA-N 268.360 3.120 70 40 CGIB CCC(=O)N1CCC(c2nnc(-c3ccccc3C)o2)CC1 216631816 SXKNHIANVKIVIX-UHFFFAOYSA-N 299.374 3.161 70 40 CGIB CC(C)CO[C@H](C)c1ccc(S(=O)(=O)Cl)cc1 103670631 XWLRPONVBCXQPR-SNVBAGLBSA-N 276.785 3.348 70 40 CGIB Cc1ccc([C@H](C)NC(=O)CC2CCN(C)CC2)c(C)c1 216901759 MTRNASDKFNQINB-HNNXBMFYSA-N 288.435 3.213 70 40 CGIB O=S(=O)(Cl)c1cc(C(F)(F)F)cc(Cl)c1F 103626035 BILXQEGTYVLEIP-UHFFFAOYSA-N 297.056 3.425 70 40 CGIB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(C)C1 216908297 GJBOMMVLZMOGBS-OAHLLOKOSA-N 274.408 3.092 70 40 CGIB CN1C(=O)CS[C@@H]1c1ccn(-c2ccccc2Cl)c1 216704571 LKBASHSGBDVFKI-CQSZACIVSA-N 292.791 3.335 70 40 CGIB CC[SiH](CC)/N=C(\O[SiH](CC)CC)C(F)(F)F 169808802 LPLAQBSRRFFGRJ-ZROIWOOFSA-N 285.458 3.491 70 40 CGIB FC(F)(F)c1cncnc1NCc1ccccc1 218729914 SUQMFHFOGGUPIF-UHFFFAOYSA-N 253.227 3.108 70 40 CGIB Cc1ccc(C)c(C(=O)NCC[C@H](O)c2ccsc2)c1 217525578 OGTUXCVMRKRUQJ-HNNXBMFYSA-N 289.400 3.218 70 40 CGIB Cc1cc(S(=O)(=O)Cl)cc(C(F)(F)F)c1F 103626067 AXEBTPWUQLABQB-UHFFFAOYSA-N 276.638 3.080 70 40 CGIB Cc1ccc2nc(-n3ncc4ccccc4c3=O)sc2c1 216736091 ZDEJUUBYNOJYIN-UHFFFAOYSA-N 293.351 3.304 70 40 CGIB Cc1ccc(Cn2c(C)c(C(N)=O)c3ccccc32)cc1 216947147 AIUQDNHIDIXEGB-UHFFFAOYSA-N 278.355 3.405 70 40 CGIB COc1cccc([C@H]2SCCN2C(=O)c2ccoc2)c1 217638905 ZUUOSIQKEHBOCR-OAHLLOKOSA-N 289.356 3.176 70 40 CGIB CCCCC1(COS(=O)(=O)C(F)(F)F)CCC1 110753535 BXFSOGYNACZFHU-UHFFFAOYSA-N 274.304 3.213 70 40 CGIB CC(C)Oc1cccc(NC(=O)CC2CCN(C)CC2)c1 216896109 LNKIVSNMBGKOTF-UHFFFAOYSA-N 290.407 3.144 70 40 CGIB O=S(=O)(Cl)c1ccc2c(c1)Cc1ccccc1-2 97957250 OOCRPNTZVSMEIJ-UHFFFAOYSA-N 264.733 3.185 70 40 CGIB in-vitro C[C@@](O)(CNC(=O)CC1CC1)c1cc2ccccc2s1 217508561 ALKRQDXMPWGACR-MRXNPFEDSA-N 289.400 3.025 70 40 CGIB COc1ccc(-c2cnc(-c3coc(C)n3)[nH]2)cc1 216627604 UZKPLYKBRYNDRK-UHFFFAOYSA-N 255.277 3.049 70 40 CGIB COc1cccc(-c2cnc(-c3ccncc3)[nH]2)c1 216625741 IJRRBUGFQRZKMR-UHFFFAOYSA-N 251.289 3.147 70 40 CGIB COC(=O)c1ccc(OC)c(OCc2cccc(F)c2)c1 216804058 RNQWUZGZBYBTDN-UHFFFAOYSA-N 290.290 3.200 70 40 CGIB O=S(=O)(Cl)c1ccc(-c2ccccc2)nc1Cl 256054680 XIJUCRULHWASOO-UHFFFAOYSA-N 288.155 3.330 70 40 CGIB Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)OC(C)(C)C 217457929 TYIFLCXRLDEEGR-NSHDSACASA-N 265.357 3.099 70 40 CGIB CCO[C@@H](c1ccc(S(=O)(=O)Cl)cc1)C(C)C 103670505 UVMWXRIMNYDYLZ-GFCCVEGCSA-N 276.785 3.348 70 40 CGIB Cc1nc(S(=O)(=O)Cl)c(-c2ccccc2)s1 100103135 ASNISBPRUHTOPC-UHFFFAOYSA-N 273.766 3.046 70 40 CGIB in-vitro CC1CC(COc2ccc(S(=O)(=O)Cl)cc2)C1 110753512 XBNOFQUVTFKFNV-UHFFFAOYSA-N 274.769 3.039 70 40 CGIB COc1ccccc1NCc1c(C)[nH]c2ccccc2c1=O 217427922 KLVYZQMXBLPOSP-UHFFFAOYSA-N 294.354 3.457 70 40 CGIB Fc1ccccc1CSc1nnc(C(F)F)[nH]1 216901868 RCEMTIDUQWYBOW-UHFFFAOYSA-N 259.256 3.174 70 40 CGIB CC(=O)c1cccc(OCc2nc(C)cc(Cl)n2)c1 217395855 PSZIWHMGUGPTPW-UHFFFAOYSA-N 276.723 3.220 70 40 CGIB COc1ccccc1-c1cc(-c2cccnc2)on1 216699102 HHZZVXAVDFNITG-UHFFFAOYSA-N 252.273 3.412 70 40 CGIB CC(=O)c1ccc(OCc2nc(C)cc(Cl)n2)cc1 217396094 VVVZBTUHQDDWGT-UHFFFAOYSA-N 276.723 3.220 70 40 CGIB C[C@H]1C[C@]2(C)Oc3ccccc3[C@H]3OC[C@@]1(CO)[C@H](C)[C@@H]32 217360768 QGYCBFBDEJEBLL-WTTSGHAPSA-N 288.387 3.180 70 40 CGIB O=S(=O)(Cl)c1ccc2[nH]c3c(c2c1)CCCCC3 100485104 ZLXRXUUYEGNTOH-UHFFFAOYSA-N 283.780 3.364 70 40 CGIB O=S(=O)(Cl)c1c(Cl)cccc1C(F)(F)F 59221913 CFRDWFNMFKQQBA-UHFFFAOYSA-N 279.066 3.286 70 40 CGIB O=C(NCC[C@@H](O)c1ccsc1)c1cccc(Cl)c1 217526893 JPQOUHPGBJGCGA-CYBMUJFWSA-N 295.791 3.255 70 40 CGIB CCCc1ccc(CNC(=O)OC(C)(C)C)cn1 217781706 WCIBRZIOFHAIBJ-UHFFFAOYSA-N 250.342 3.059 70 40 CGIB CCc1ccc(-n2ccc([C@H]3SCC(=O)N3C)c2)cc1 216705958 JAETWGZNWYQPDZ-MRXNPFEDSA-N 286.400 3.244 70 40 CGIB CC[C@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(C)c(C)c1 216919104 SVPQUZJJMYONGU-IRXDYDNUSA-N 288.435 3.213 70 40 CGIB Cc1ccccc1COc1cccc(-c2nnc(N)o2)c1 216801012 XIZXJAZWGLSYJV-UHFFFAOYSA-N 281.315 3.206 70 40 CGIB COC(=O)c1ccc(OC)c(OCc2ccc(F)cc2)c1 216804112 CBVHNUWWHBHBAN-UHFFFAOYSA-N 290.290 3.200 70 40 CGIB O=C(/C=C/c1ccccc1)c1ccc(S(=O)(=O)F)cc1 96022896 WJWBMEVXILJEBV-IZZDOVSWSA-N 290.315 3.241 70 40 CGIB CC[C@@H](NC(=O)CC1CCN(C)CC1)c1ccc(C)cc1 216901899 QDTTYEZYOAZOCU-QGZVFWFLSA-N 288.435 3.294 70 40 CGIB Cc1ccc2ncc(S(=O)(=O)Cl)c(Cl)c2c1 242498676 HNEHQBSZVVCGGE-UHFFFAOYSA-N 276.144 3.124 70 40 CGIB CCN1C(=O)CS[C@H]1c1ccn(-c2cccc(F)c2)c1 216709215 WNLNLNSYFRBMCT-HNNXBMFYSA-N 290.363 3.210 70 40 CGIB COC(=O)c1c(C)n(C(=O)c2cccs2)c2ccccc12 216951290 KWIDFQJTJCMIJD-UHFFFAOYSA-N 299.351 3.486 70 40 CGIB CC(C)C[C@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccccc1 216915165 FRVZJSFGLNFDBP-SJORKVTESA-N 288.435 3.232 70 40 CGIB O=C(c1ccc(C(F)(F)F)nc1)N1[C@H]2C=CC[C@H]1CC2 218746915 ZSSLOFVURYPVEA-QWRGUYRKSA-N 282.265 3.034 70 40 CGIB [N-]=[N+]=NC(=O)/C=C\c1ccc(/C=C/C(=O)N=[N+]=[N-])cc1 13402656 QGGOIEWGOFUEFT-CGXWXWIYSA-N 268.236 3.387 70 40 CGIB Cc1cc(C(=O)NC[C@H]2CCCN2c2ccccc2)c(C)o1 217807922 HPDPDXNPALXYTI-MRXNPFEDSA-N 298.386 3.295 70 40 CGIB O=S(=O)(Cl)c1cc(Cl)c(Br)s1 100444236 BOTXTRFDSZKAKX-UHFFFAOYSA-N 295.994 3.092 70 40 CGIB in-vitro C[Si](F)(F)C[Si](F)(F)C[Si](C)(F)F 238459118 NOLAJWLTKBQZSF-UHFFFAOYSA-N 256.370 3.468 70 40 CGIB Cc1nc(NC(=O)CC2=CCCCC2)cc(C2CC2)n1 159989745 RAYHDAITOQCKCP-UHFFFAOYSA-N 271.364 3.491 70 40 CGIB CC[C@H](NC(=O)C1CCN(C)CC1)c1ccc(C)c(C)c1 216924792 PWWWAEFFTSLFCS-KRWDZBQOSA-N 288.435 3.213 70 40 CGIB COc1cccc(-c2ncc(-c3cccnc3)[nH]2)c1 216628230 VZQNXVQOGLVYOY-UHFFFAOYSA-N 251.289 3.147 70 40 CGIB Clc1ncnc(N2CCCC2)c1-c1ccccc1 217693809 QIPCPERVQKJCRA-UHFFFAOYSA-N 259.740 3.397 70 40 CGIB COC(=O)c1ccc(OC)c(OCc2ccccc2C)c1 216803313 WKZSHTCRPPUAPH-UHFFFAOYSA-N 286.327 3.369 70 40 CGIB c1ccc2c([SiH2]c3cccc4ccccc34)cccc2c1 226345461 FVMZWZKACMTFOY-UHFFFAOYSA-N 284.434 3.113 70 40 CGIB O=C(NCC[C@H](O)c1ccsc1)c1ccccc1Cl 217526568 GEPIUTMWSOOXSA-ZDUSSCGKSA-N 295.791 3.255 70 40 CGIB CC[C@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(C)cc1C 216919167 QNANCMKDVHBVLZ-WBVHZDCISA-N 288.435 3.213 70 40 CGIB O=C1C[C@]2(C[C@H]3C=C[C@@H]2C3)C(=O)N1c1ccc(Cl)cc1 217548066 ZPSZPLQIOMGYOA-USBNGQNGSA-N 287.746 3.186 70 40 CGIB C[C@](O)(CNC(=O)[C@@H]1CC=CCC1)c1cc2ccccc2o1 217992820 KOXDVVYXSVMVMY-ACJLOTCBSA-N 299.370 3.113 70 40 CGIB COc1ccc(-c2cnc(-c3ccccn3)[nH]2)cc1 216624460 VMLLYWJLGQXAEN-UHFFFAOYSA-N 251.289 3.147 70 40 CGIB COC(=O)c1cc(C)c(OC(=O)c2ccccc2)c(C)c1 216726043 XVVMDCURKXTZNJ-UHFFFAOYSA-N 284.311 3.309 70 40 CGIB COc1cccc(-c2cccc(S(=O)(=O)Cl)c2)c1 100496137 SUDPABADFWCZOB-UHFFFAOYSA-N 282.748 3.290 70 40 CGIB CC[C@H](OC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670553 BJWFPYPNPQFGIS-LBPRGKRZSA-N 276.785 3.490 70 40 CGIB COc1ccc(-c2cc(-c3cccnc3)on2)cc1 216781642 SRAWKHJFOZMCIM-UHFFFAOYSA-N 252.273 3.412 70 40 CGIB O=C(Cc1cccs1)NCCOc1ccccc1Cl 159384068 FJWNZZFKLKIXBU-UHFFFAOYSA-N 295.791 3.139 70 40 CGIB Brc1ccc(-c2noc([C@@H]3CCCO3)n2)cc1 216668522 CIMGXLNDQIPKNX-JTQLQIEISA-N 295.136 3.351 70 40 CGIB COc1ccccc1-c1cccc(S(=O)(=O)Cl)c1 100504937 MQVCQOOXHWVUDD-UHFFFAOYSA-N 282.748 3.290 70 40 CGIB Nc1nnc(/C=C/c2cccc(OCc3ccccc3)c2)o1 216905627 KAVKBUPNPOIKJG-MDZDMXLPSA-N 293.326 3.401 70 40 CGIB O=C(CCSc1ccccc1)Nc1ccn2nccc2c1 217956544 UFELQOLYTDAGRT-UHFFFAOYSA-N 297.383 3.455 70 40 CGIB CCCOc1ccc(N(CC)C(=O)C(F)(F)F)cc1 216874358 HBZXAAJYGJNCLI-UHFFFAOYSA-N 275.270 3.391 70 40 CGIB COc1ccc(C)c2sc(-n3nc(C)cc3C)nc12 216876582 UJOHOWDDYBKNBR-UHFFFAOYSA-N 273.361 3.416 70 40 CGIB O=S(=O)(Cl)c1ccc(-c2cccc(F)c2)cc1 100234863 OAUCSSDUDDQKLW-UHFFFAOYSA-N 270.712 3.420 70 40 CGIB Brc1ccc(-c2noc([C@H]3CCCO3)n2)cc1 216668571 CIMGXLNDQIPKNX-SNVBAGLBSA-N 295.136 3.351 70 40 CGIB COc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(SC)C3)c1 217641434 IFHZAMKNTROAOO-STQMWFEESA-N 291.416 3.194 70 40 CGIB CN1C(=O)CS[C@H]1c1ccn(-c2cccc(Cl)c2)c1 216704716 OVEUWACUICIGJZ-AWEZNQCLSA-N 292.791 3.335 70 40 CGIB CCC[C@H](OCC)c1ccc(S(=O)(=O)Cl)cc1 103670514 CBLSNTWEIUHOMR-LBPRGKRZSA-N 276.785 3.492 70 40 CGIB Cc1cccc2sc(-n3ncc4ccccc4c3=O)nc12 216736574 DMZLXHWPQZXIOX-UHFFFAOYSA-N 293.351 3.304 70 40 CGIB CCc1cccc(CC)c1NC(=O)[C@H]1CCCN(C)C1 216908331 GJBOMMVLZMOGBS-HNNXBMFYSA-N 274.408 3.092 70 40 CGIB CCCn1c(C)c(S(=O)(=O)Cl)c2ccccc21 100656141 WXXWHNWXQJATOC-UHFFFAOYSA-N 271.769 3.287 70 40 CGIB COC(=O)c1c(C)n(C(=O)c2ccco2)c2ccccc12 216951615 UYJSOXTZZCHHEV-UHFFFAOYSA-N 283.283 3.018 70 40 CGIB O=C(NCCOc1ccccc1Cl)c1ccc(F)cc1 159489881 RDWYJMPSOZFTAU-UHFFFAOYSA-N 293.725 3.288 70 40 CGIB O=S(=O)(Cl)c1ccc(-c2cccs2)cc1 100013841 IRDZCMUQNGEQEP-UHFFFAOYSA-N 258.751 3.343 70 40 CGIB Cc1cc(S(=O)(=O)Cl)c(C)cc1OCC(C)C 59093384 AFUNSBUBXKTVSL-UHFFFAOYSA-N 276.785 3.266 70 40 CGIB CCOC(=O)c1c(OC)ccc2ccc(OC)cc12 216825454 VPONTRGOQMJDQD-UHFFFAOYSA-N 260.289 3.034 70 40 CGIB Cc1ccc(CSc2nnc(C(F)F)[nH]2)cc1 216902022 OPZDFCRNSLOFMT-UHFFFAOYSA-N 255.293 3.343 70 40 CGIB CCCCNC(=O)COc1cc(C)nc2c(C)cccc12 217430222 ZNJFFBBHGZSFKR-UHFFFAOYSA-N 286.375 3.147 70 40 CGIB CN1C(=O)CS[C@H]1c1ccn(-c2ccc(Cl)cc2)c1 216704832 YTJKERRLCTVTDL-AWEZNQCLSA-N 292.791 3.335 70 40 CGIB Cc1cccc(Cn2c(C)c(C(N)=O)c3ccccc32)c1 216946706 AHBXWSHBMLVMLM-UHFFFAOYSA-N 278.355 3.405 70 40 CGIB C[C@H]1CC[C@@H]1COc1ccc(S(=O)(=O)Cl)cc1 242495357 GCPBSBKANSPVPS-VHSXEESVSA-N 274.769 3.039 70 40 CGIB O=S(=O)(Cl)c1cccc(-c2cccc(F)c2)c1 100504970 WGMXTXBMHCFXSU-UHFFFAOYSA-N 270.712 3.420 70 40 CGIB O=S(=O)(Cl)c1ccc(-c2ccc(F)cc2)s1 106674957 LRDGGAVOMFZQOL-UHFFFAOYSA-N 276.741 3.482 70 40 CGIB C[C@@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(CO)[C@H](C)[C@@H]32 217360839 QGYCBFBDEJEBLL-OJYWELSWSA-N 288.387 3.180 70 40 CGIB COc1ccc([C@@H]2SCCN2C(=O)NC(C)(C)C)cc1 217629216 DLWOZGBESVIOIX-ZDUSSCGKSA-N 294.420 3.251 70 40 CGIB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1[C@H]2C=CC[C@H]1CC2 218742425 XPTMHMRKGDQJTJ-KBPBESRZSA-N 297.333 3.149 70 40 CGIB CN1CCC[C@@H](C(=O)Nc2ccc3ccccc3c2)C1 216905663 FJEZKJIPJHBBOQ-OAHLLOKOSA-N 268.360 3.120 70 40 CGIB CC[C@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(C)c(C)c1 216919058 SVPQUZJJMYONGU-SJORKVTESA-N 288.435 3.213 70 40 CGIB C[C@@](O)(CNC(=O)c1ccccc1)c1cc2ccccc2o1 217983318 VYEYLMGPPNSZCL-GOSISDBHSA-N 295.338 3.070 70 40 CGIB CCCC1(COS(=O)(=O)C(F)(F)F)CC(C)C1 110753567 QLQJTVXJPJOKRU-UHFFFAOYSA-N 274.304 3.069 70 40 CGIB [N-]=[N+]=NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O 12338561 HEANEAFCPLNULV-UHFFFAOYSA-N 288.694 3.001 70 40 CGIB O=S(=O)(Cl)c1ccc(C(F)(F)F)c(Cl)c1 82229578 YEKUNAGQKGXFEN-UHFFFAOYSA-N 279.066 3.286 70 40 CGIB O=C(NCCOc1ccccc1Cl)C1CCCCC1 159449097 ZFRZILNNEJYPKC-UHFFFAOYSA-N 281.783 3.415 70 40 CGIB COc1cccc(Cn2ccc(-c3cccnc3)n2)c1 216694165 XYSTURDHQUMPDO-UHFFFAOYSA-N 265.316 3.002 70 40 CGIB CC[C@H](NC(=O)CC1CCN(C)CC1)c1ccc(C)cc1 216901936 QDTTYEZYOAZOCU-KRWDZBQOSA-N 288.435 3.294 70 40 CGIB CCCO[C@@H](CC)c1ccc(S(=O)(=O)Cl)cc1 103670590 CCZXYUWHPCYATO-LBPRGKRZSA-N 276.785 3.492 70 40 CGIB CCCCCOc1cc(S(=O)(=O)Cl)ccc1C#N 117593627 KSKFFHSJRCUVBQ-UHFFFAOYSA-N 287.768 3.055 70 40 CGIB Cc1ccccc1C(=O)n1c(C)c(C(N)=O)c2ccccc21 216949750 UVAKRBHNKXGNKY-UHFFFAOYSA-N 292.338 3.046 70 40 CGIB CCN1C(=O)CS[C@@H]1c1ccn(-c2ccccc2F)c1 216707605 BYQUEOBPUCETNQ-OAHLLOKOSA-N 290.363 3.210 70 40 CGIB CC(C)(C)OC(=O)NCc1cnc2c(c1)CCCCC2 217782799 USRSAYFMGINVEL-UHFFFAOYSA-N 276.380 3.375 70 40 CGIB CCCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2C 217760672 MCARVTNKWDVXJM-UHFFFAOYSA-N 275.348 3.452 70 40 CGIB CC(C)c1nc(Cl)c(Cl)cc1S(=O)(=O)Cl 225740035 APOLZJIAUHAFIH-UHFFFAOYSA-N 288.583 3.439 70 40 CGIB CO[C@H](CC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670483 QYFYDYPKVAQVSZ-GFCCVEGCSA-N 276.785 3.348 70 40 CGIB O=S(=O)(Cl)c1ccc(-c2ccccc2F)cc1 100504991 MPLJHIJTJRARGN-UHFFFAOYSA-N 270.712 3.420 70 40 CGIB CCCOc1c(C)ccc(S(=O)(=O)Cl)c1C 103604162 XXSIPKDDEOTJLP-UHFFFAOYSA-N 262.758 3.020 70 40 CGIB C[C@H]1[C@H]2[C@@H]3OC[C@@]1(CO)[C@H](C)C[C@]2(C)Oc1ccccc13 217356224 QGYCBFBDEJEBLL-URWOFZPHSA-N 288.387 3.180 70 40 CGIB Fc1ccc(Br)c(Cl)c1[B-](F)(F)F 258833517 KKUHTTCDQLXZJA-UHFFFAOYSA-N 276.243 3.296 70 40 CGIB O=S(=O)(Cl)c1ccc(-c2cnc(C3CC3)o2)cc1 100485485 VBNBVYARAONGQF-UHFFFAOYSA-N 283.736 3.147 70 40 CGIB O=S(=O)(F)c1sc2ccccc2c1Br 1535543929 ZQIGHBQFOULNCW-UHFFFAOYSA-N 295.154 3.322 70 40 CGIB COc1cccc(-c2cc(-c3cccnc3)on2)c1 216667543 SFNYEFVLYDHLBE-UHFFFAOYSA-N 252.273 3.412 70 40 CGIB COc1ccc([C@@H]2SCCN2C(=O)c2ccco2)cc1 217627893 UQLMYURIIOKQEM-HNNXBMFYSA-N 289.356 3.176 70 40 CGIB Cc1c(C(N)=O)c2ccccc2n1Cc1ccccc1 216946322 UAKXASQHRCLKDF-UHFFFAOYSA-N 264.328 3.097 70 40 CGIB Cc1ccc(OC2CCCC2)cc1S(=O)(=O)Cl 103603754 MMBCWOKMMDFFPA-UHFFFAOYSA-N 274.769 3.244 70 40 CGIB O=S(=O)(Cl)c1ccc(-c2cnc(C3CC3)o2)s1 100021575 JIEJQZVGECDYDL-UHFFFAOYSA-N 289.765 3.208 70 40 CGIB Cc1ccc(C)c([C@@H](C)NC(=O)CC2CCN(C)CC2)c1 216898540 DQAFXUUZTUNDTD-OAHLLOKOSA-N 288.435 3.213 70 40 CGIB CCCC[C@H](OC)c1ccc(S(=O)(=O)Cl)cc1 103670468 KGNLKHSGONIGNN-LBPRGKRZSA-N 276.785 3.492 70 40 CGIB O=S(=O)(Cl)c1cnc2ccc(Cl)cc2c1Cl 242687868 UYRHIKUFTYVVHD-UHFFFAOYSA-N 296.562 3.469 70 40 CGIB O=S(=O)(Oc1ccc2ccsc2c1)C(F)(F)F 100045840 ZDGDNIGWXSGNOV-UHFFFAOYSA-N 282.264 3.130 70 40 CGIB Cc1ccc(COc2cccc(-c3nnc(N)o3)c2)cc1 216801068 AXEOIYJUAZAUQW-UHFFFAOYSA-N 281.315 3.206 70 40 CGIB O=S(=O)(Cl)c1ccc2cc(Cl)nc(Cl)c2c1 100642779 ITORBCGERYBPLT-UHFFFAOYSA-N 296.562 3.469 70 40 CGIB Brc1ccc(-n2ccc(C3OCCO3)c2)cc1 216700673 SRMBSFKCGNJRTO-UHFFFAOYSA-N 294.148 3.285 70 40 CGIB Clc1ccccc1Cc1nc(-c2cccnc2)no1 216669981 CVKUNIKRSBDBHU-UHFFFAOYSA-N 271.707 3.376 70 40 CGIB CC[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(C)c(C)c1 216924769 PWWWAEFFTSLFCS-QGZVFWFLSA-N 288.435 3.213 70 40 CGIB Cc1ccccc1CSc1nnc(C(F)(F)F)[nH]1 216860778 ZKCQBFNYVVGPBO-UHFFFAOYSA-N 273.283 3.424 70 40 CGIB CC[C@@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(C)c(C)c1 216919080 SVPQUZJJMYONGU-DLBZAZTESA-N 288.435 3.213 70 40 CGIB COC(=O)c1ccc(Cn2ccc(-c3cccs3)n2)cc1 216692147 CBTAQBCDUBLYBO-UHFFFAOYSA-N 298.367 3.447 70 40 CGIB CCN(CC)C(=O)Nc1ccc2nc(C)c(C)nc2c1 217302091 ULAZERXFEAJWOW-UHFFFAOYSA-N 272.352 3.120 70 40 CGIB CCn1c2c(c3cc(S(=O)(=O)Cl)ccc31)CCCC2 110756750 JVZGPGOALOGQMC-UHFFFAOYSA-N 297.807 3.468 70 40 CGIB [N-]=[N+]=NC(=O)c1cccc2c1C(=O)c1cc([N+](=O)[O-])ccc1-2 16926685 FKDFRWKUKAOYAX-UHFFFAOYSA-N 294.226 3.257 70 40 CGIB CCc1ccc(-n2ccc([C@@H]3SCC(=O)N3C)c2)cc1 216705908 JAETWGZNWYQPDZ-INIZCTEOSA-N 286.400 3.244 70 40 CGIB O=S(=O)(Cl)c1ccc(Cl)c(F)c1Cl 100465759 PPSZJQIIDGWZJG-UHFFFAOYSA-N 263.504 3.060 70 40 CGIB in-vitro CC(C)Cc1sc2ncccc2c1S(=O)(=O)Cl 218818312 ZKXBNMOGHMXGSB-UHFFFAOYSA-N 289.809 3.422 70 40 CGIB CCc1cc(S(=O)(=O)Cl)ccc1OCC(C)C 110749282 ZERIZLLLQNHOGZ-UHFFFAOYSA-N 276.785 3.211 70 40 CGIB Cc1cc(OCC2CCC2)ccc1S(=O)(=O)Cl 103695050 DSJMGYLLWUCWQC-UHFFFAOYSA-N 274.769 3.101 70 40 CGIB CCc1ccccc1-n1ccc([C@@H]2SCC(=O)N2C)c1 216706240 OBOQMBVHKBWGAW-INIZCTEOSA-N 286.400 3.244 70 40 CGIB COc1ccccc1-c1cnc(-c2ccccn2)[nH]1 216624528 YAYXSZPWCQIKQM-UHFFFAOYSA-N 251.289 3.147 70 40 CGIB Cc1ccc(S(=O)(=O)Cl)cc1OC1CCCC1 103604353 LSLUXPWSTSLSPY-UHFFFAOYSA-N 274.769 3.244 70 40 CGIB CCCC[C@@H](OC)c1ccc(S(=O)(=O)Cl)cc1 103670475 KGNLKHSGONIGNN-GFCCVEGCSA-N 276.785 3.492 70 40 CGIB O=S(=O)(Cl)C1=Cc2ccc(OC(F)F)cc2CC1 100607532 JVXQPJMLOWBCTI-UHFFFAOYSA-N 294.706 3.144 70 40 CGIB CCCSc1ccc(S(=O)(=O)Cl)cc1 110768812 FPSZCKSRMRVUAD-UHFFFAOYSA-N 250.772 3.116 70 40 CGIB CCN1C(=O)CS[C@@H]1c1ccn(-c2cccc(C)c2)c1 216707047 MSEANOGEBATJAB-MRXNPFEDSA-N 286.400 3.380 70 40 CGIB CC(C)C[C@@H](NC(=O)[C@H]1CCCN(C)C1)c1ccccc1 216915186 FRVZJSFGLNFDBP-DLBZAZTESA-N 288.435 3.232 70 40 CGIB COC(=O)c1cn(C(=O)c2ccccc2C)c2ccccc12 216949808 NAVLQERVVNRCRO-UHFFFAOYSA-N 293.322 3.425 70 40 CGIB CC[C@@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(C)cc1C 216919141 QNANCMKDVHBVLZ-NVXWUHKLSA-N 288.435 3.213 70 40 CGIB CC(C)C[C@H](NC(=O)[C@H]1CCCN(C)C1)c1ccccc1 216915213 FRVZJSFGLNFDBP-IRXDYDNUSA-N 288.435 3.232 70 40 CGIB Cc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)no1 217690479 NMKXQYRGAXSMRP-UHFFFAOYSA-N 299.355 3.037 70 40 CGIB CC[C@@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(C)c(C)c1 216919033 SVPQUZJJMYONGU-IAGOWNOFSA-N 288.435 3.213 70 40 CGIB CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccccc1 216915142 FRVZJSFGLNFDBP-IAGOWNOFSA-N 288.435 3.232 70 40 CGIB COc1cccc(CCCNC(=O)/C=C/c2ccccc2)c1 217882845 OJOJPUFRRFLKJK-OUKQBFOZSA-N 295.382 3.457 70 40 CGIB O=S(=O)(Cl)c1ccc(OC2CCCC2)c(F)c1 59112887 ISBLEQVPUPJPGD-UHFFFAOYSA-N 278.732 3.075 70 40 CGIB in-vitro C[C@@](O)(CNC(=O)[C@H]1CC=CCC1)c1cc2ccccc2o1 217992591 KOXDVVYXSVMVMY-SCLBCKFNSA-N 299.370 3.113 70 40 CGIB CCN1C(=O)CS[C@@H]1c1ccn(-c2ccc(F)cc2)c1 216707715 JPAWUWRBQVXJBT-OAHLLOKOSA-N 290.363 3.210 70 40 CGIB C[C@H]1[C@@H]2[C@H]3OC[C@@]1(CO)[C@H](C)C[C@]2(C)Oc1ccccc13 217356045 QGYCBFBDEJEBLL-QPBRWFPCSA-N 288.387 3.180 70 40 CGIB O=S(=O)(O/C1=C\CCCCCC1)C(F)(F)F 104190595 YLZNQFXAEQJJNR-VURMDHGXSA-N 258.261 3.091 70 40 CGIB CCOC(=O)c1c(C)n(C)c2ccc(OC(C)C)cc12 217761644 RANVAHCKEJXNOE-UHFFFAOYSA-N 275.348 3.451 70 40 CGIB COC(=O)c1c(C)n(C(=O)c2ccccc2)c2ccccc12 216949543 UXPZLHRVLYIKKL-UHFFFAOYSA-N 293.322 3.425 70 40 CGIB Cc1ccc([C@H]2[C@@H](C)CCCN2C(=O)CCCN)cc1 161236802 IMKHIKSOLMHRCH-WMLDXEAASA-N 274.408 3.034 70 40 CGIB Cc1ccc2c(c1)cc([SiH](C)C)n2C(=O)OC(C)(C)C 170029855 RIECPYZYOLVSJK-UHFFFAOYSA-N 289.451 3.427 70 40 CGIB O=S(=O)(F)c1cc2c(Br)cccc2s1 1535543880 YBBROTWLHRYKGH-UHFFFAOYSA-N 295.154 3.322 70 40 CGIB Cc1ccc([Si](Cl)(Cl)c2ccc(C)cc2)cc1 195755470 JRAHXNQYHZPMCW-UHFFFAOYSA-N 281.258 3.337 70 40 CGIB CCC(=O)N1CCC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1 216649397 UMXKWRFKDWKVMJ-AWEZNQCLSA-N 299.374 3.161 70 40 CGIB COc1cccc(Cn2ccc(-c3ccncc3)n2)c1 216695264 MLUYPGCRJXECQO-UHFFFAOYSA-N 265.316 3.002 70 40 CGIB CC[C@@H](C)Oc1ccc(S(=O)(=O)Cl)c(Cl)c1 103703339 VEILANUGXMFILI-SSDOTTSWSA-N 283.176 3.445 70 40 CGIB CCOc1ccc(NC(=O)Nc2ccn3nccc3c2)cc1 217958892 GOZBRPFFUWYPHL-UHFFFAOYSA-N 296.330 3.377 70 40 CGIB CCN1C(=O)CS[C@H]1c1ccn(-c2ccccc2)c1 216706864 GSIXFEUZOGSODU-HNNXBMFYSA-N 272.373 3.071 70 40 CGIB Cc1cc(-c2noc(-c3ccccc3)n2)ccc1N 216675454 QABJVKTYQGRGNS-UHFFFAOYSA-N 251.289 3.294 70 40 CGIB Cc1c(C(N)=O)c2ccccc2n1Cc1ccc(F)cc1 216947169 JQBYFVIHPSOMMR-UHFFFAOYSA-N 282.318 3.236 70 40 CGIB CN1C(=O)CS[C@@H]1c1ccn(-c2cccc(Cl)c2)c1 216704680 OVEUWACUICIGJZ-CQSZACIVSA-N 292.791 3.335 70 40 CGIB CCO[C@@H](CC)c1cccc(S(=O)(=O)Cl)c1 103633332 FOTNDLPCGRPFLT-NSHDSACASA-N 262.758 3.102 70 40 CGIB CC(C)(C)COc1cccc(S(=O)(=O)Cl)c1 103612746 UCVUDQJCMSMZID-UHFFFAOYSA-N 262.758 3.039 70 40 CGIB CCC[C@H](OC)c1ccc(S(=O)(=O)Cl)cc1 103670457 GVGWMIPEYFMQJS-NSHDSACASA-N 262.758 3.102 70 40 CGIB C[C@H]1CC[C@H]1COc1ccc(S(=O)(=O)Cl)cc1 242495356 GCPBSBKANSPVPS-UWVGGRQHSA-N 274.769 3.039 70 40 CGIB Cc1cccc(CSc2nnc(C(F)F)[nH]2)c1 216927150 JVFNLFGHMQRADX-UHFFFAOYSA-N 255.293 3.343 70 40 CGIB CC(C)c1ccncc1CNC(=O)OC(C)(C)C 217782960 LFKNLGAMNNILMB-UHFFFAOYSA-N 250.342 3.230 70 40 CGIB CCO[C@H](CC)c1ccc(S(=O)(=O)Cl)cc1 103670501 WUCKZXYNSJRDBU-LLVKDONJSA-N 262.758 3.102 70 40 CGIB Cc1cc(S(=O)(=O)Cl)ccc1OC1CCCC1 59108299 DVDZPGLQVLJPMG-UHFFFAOYSA-N 274.769 3.244 70 40 CGIB CC(C)(C)OC(=O)N1CCCC[C@@H]1[B-](F)(F)F 208326258 GQXJGYXQRLJINJ-MRVPVSSYSA-N 252.065 3.163 70 40 CGIB CCN(CC)c1ccc(-c2nn3c(C)nnc3s2)cc1 216885193 VDWHDNXSHMNWKC-UHFFFAOYSA-N 287.392 3.007 70 40 CGIB CCCOc1cc(C)c(Cl)cc1S(=O)(=O)Cl 100757951 LGFXDDQWGRYNSN-UHFFFAOYSA-N 283.176 3.365 70 40 CGIB CC(C)(C)OC(=O)NC1(CCC2OCCO2)CCCCC1 217696655 FZSQWXQZQOSSQQ-UHFFFAOYSA-N 299.411 3.367 70 40 CGIB CSc1nc(N)cc(-c2ccc(Cl)cc2)n1 217367153 JPJRTEZKWYJTFN-UHFFFAOYSA-N 251.742 3.101 70 40 CGIB CCN1C(=O)CS[C@H]1c1ccn(-c2ccc(C)cc2)c1 216707204 DRKGUVZKNCTQDQ-INIZCTEOSA-N 286.400 3.380 70 40 CGIB Nc1nnc(-c2cccc(OCc3cccc(F)c3)c2)o1 216801312 YUHVTELMQDSAHP-UHFFFAOYSA-N 285.278 3.037 70 40 CGIB CCCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1 59108562 ZELJRVZYZDQORL-UHFFFAOYSA-N 283.176 3.446 70 40 CGIB CCN1C(=O)CS[C@H]1c1ccn(-c2ccccc2F)c1 216707647 BYQUEOBPUCETNQ-HNNXBMFYSA-N 290.363 3.210 70 40 CGIB CC(C)Oc1cc(S(=O)(=O)Cl)ccc1Cl 146941076 LLJMMTHBHNICQZ-UHFFFAOYSA-N 269.149 3.055 70 40 CGIB Cc1ccc([C@H]2[C@H](C)CCCN2C(=O)CCCN)cc1 161236573 IMKHIKSOLMHRCH-RHSMWYFYSA-N 274.408 3.034 70 40 CGIB COc1ccccc1-n1ccc([C@H]2OCCS2)c1 216702928 JOLFVUGWRIOOGT-AWEZNQCLSA-N 261.346 3.248 70 40 CGIB COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(SC)C2 217641134 QDRTWUQUBCAHJC-RYUDHWBXSA-N 291.416 3.194 70 40 CGIB O=C(NCC[C@H](O)c1ccsc1)Nc1ccccc1F 217545139 CIWLJZRKGZPGBN-ZDUSSCGKSA-N 294.351 3.132 70 40 CGIB CCO[C@H](CC)c1cccc(S(=O)(=O)Cl)c1 103633336 FOTNDLPCGRPFLT-LLVKDONJSA-N 262.758 3.102 70 40 CGIB Cc1ccc(CCC(=O)NCCN(C)c2ccccc2)cc1 218533817 MQDMCPMMXMBUPR-UHFFFAOYSA-N 296.414 3.180 70 40 CGIB Cc1ccc(N2C(=O)C[C@]3(C[C@H]4C=C[C@@H]3C4)C2=O)cc1C 217565518 SOQBMUXDRYUTDW-IYOUNJFTSA-N 281.355 3.149 70 40 CGIB COCc1nnc2sc(-c3ccc(C(C)C)cc3)nn12 216757148 GMUDRIKYYRSIFV-UHFFFAOYSA-N 288.376 3.123 70 40 CGIB COc1ccc(Cc2ncc(-c3cccnc3)[nH]2)cc1 216627876 QCECPSCWFSRPOO-UHFFFAOYSA-N 265.316 3.071 70 40 CGIB O=S(=O)(Cl)c1cccc2c(Cl)nc(Cl)cc12 100642781 MCAMLDGQQKKPOI-UHFFFAOYSA-N 296.562 3.469 70 40 CGIB CSc1ccc(OCC(C)C)c(S(=O)(=O)Cl)c1 103702939 ZFTSJOWQJHJXHS-UHFFFAOYSA-N 294.825 3.371 70 40 CGIB Nc1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)o1 216808041 CBUCKZAURDEHPF-UHFFFAOYSA-N 285.278 3.037 70 40 CGIB CCO[C@@H](CC)c1ccc(S(=O)(=O)Cl)cc1 103670498 WUCKZXYNSJRDBU-NSHDSACASA-N 262.758 3.102 70 40 CGIB Fc1ccc(Cn2ccc(-c3ccccn3)n2)cc1 216692845 GAPPHCPHIJFZGO-UHFFFAOYSA-N 253.280 3.133 70 40 CGIB O=C(c1cc(-c2ccccc2)on1)N1[C@H]2C=CC[C@H]1CC2 218700905 DYIQOKJXPDCOFL-KBPBESRZSA-N 280.327 3.275 70 40 CGIB CCCOc1cc(S(=O)(=O)Cl)ccc1Cl 100757715 ACVPKWORYZZFPX-UHFFFAOYSA-N 269.149 3.056 70 40 CGIB O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)Cl)cc2)c1 100074581 KTXDVWDRGRWSJW-UHFFFAOYSA-N 297.719 3.189 70 40 CGIB COc1ccc(NCc2c(C)[nH]c3ccccc3c2=O)cc1 217427803 LRMSGSYDKSGBIT-UHFFFAOYSA-N 294.354 3.457 70 40 CGIB O=C(NCCCc1ccccc1)Nc1ccn2nccc2c1 217960975 SJXMVRDBCRWRAR-UHFFFAOYSA-N 294.358 3.089 70 40 CGIB C[C@@H]1CC[C@H]1COc1ccc(S(=O)(=O)Cl)cc1 242495358 GCPBSBKANSPVPS-ZJUUUORDSA-N 274.769 3.039 70 40 CGIB Fc1ccc(Cn2ccc(-c3ccncc3)n2)cc1 216694874 BLKFULQXCYOGSZ-UHFFFAOYSA-N 253.280 3.133 70 40 CGIB O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)F)cc2)cc1 104169885 NCIFNIKXOZQZRP-UHFFFAOYSA-N 297.263 3.045 70 40 CGIB CC(C)(C)C(=O)NC[C@@](C)(O)c1cc2ccccc2s1 217497281 JYLWQUCGMGMGCL-MRXNPFEDSA-N 291.416 3.271 70 40 CGIB O=S(=O)(Cl)c1cccc(OC2CCCCC2)c1 110778675 BYZLOXHAUPHWDX-UHFFFAOYSA-N 274.769 3.326 70 40 CGIB Cc1ccc([C@H](C)NC(=O)CC2CCN(C)CC2)cc1C 216905206 MVRLJJAMOBZPAF-HNNXBMFYSA-N 288.435 3.213 70 40 CGIB CCC(=O)N1CCC[C@H](c2nnc(-c3ccccc3C)o2)C1 216647150 OFORAQMZPWVCBC-ZDUSSCGKSA-N 299.374 3.161 70 40 CGIB Cc1ccccc1CSc1nnc(C(F)F)[nH]1 216901969 JDFXDSURLRCFGM-UHFFFAOYSA-N 255.293 3.343 70 40 CGIB C[C@H]1[C@H]2[C@H]3OC[C@@]1(CO)[C@H](C)C[C@]2(C)Oc1ccccc13 217356130 QGYCBFBDEJEBLL-FPFXBIMZSA-N 288.387 3.180 70 40 CGIB Cc1ccc([C@@H](C)NC(=O)CC2CCN(C)CC2)cc1C 216905173 MVRLJJAMOBZPAF-OAHLLOKOSA-N 288.435 3.213 70 40 CGIB CCOc1ccc2cc(S(=O)(=O)Cl)ccc2c1 100187097 WTGZUEQKHIOABF-UHFFFAOYSA-N 270.737 3.166 70 40 CGIB Nc1nnc(-c2cccc(OCc3ccc(F)cc3)c2)o1 216801131 ZPIURNCUCHAVET-UHFFFAOYSA-N 285.278 3.037 70 40 CGIB Cc1ccc(C)c([C@H](C)NC(=O)CC2CCN(C)CC2)c1 216898572 DQAFXUUZTUNDTD-HNNXBMFYSA-N 288.435 3.213 70 40 CGIB COc1ccc(C(=O)NCCCc2ccccc2OC)cc1 217843554 MLRIWCMPLLRHSO-UHFFFAOYSA-N 299.370 3.066 70 40 CGIB COC(=O)c1ccc(OC)c(OCc2ccccc2F)c1 216803660 XAVKWQMGPMDJHG-UHFFFAOYSA-N 290.290 3.200 70 40 CGIB Fc1ccccc1Cn1ccc(-c2ccccn2)n1 216692783 HCULJFQFXJHFTF-UHFFFAOYSA-N 253.280 3.133 70 40 CGIB O=S(=O)(Cl)c1ccc(OCCC2CCC2)cc1 110753510 GAUSSTLLDUNJPH-UHFFFAOYSA-N 274.769 3.183 70 40 CGIB O=C(NCC[C@H](O)c1ccsc1)c1cccc(Cl)c1 217526787 JPQOUHPGBJGCGA-ZDUSSCGKSA-N 295.791 3.255 70 40 CGIB COc1cccc(-c2cnc(-c3ccccn3)[nH]2)c1 216624394 OPEMQXKRGBLFHQ-UHFFFAOYSA-N 251.289 3.147 70 40 CGIB CN1C(=O)CS[C@H]1c1ccn(-c2ccccc2Cl)c1 216704612 LKBASHSGBDVFKI-AWEZNQCLSA-N 292.791 3.335 70 40 CGIB CC(C)(C)c1ccn(-c2ccc(S(=O)(=O)Cl)cc2)n1 103695087 XVMAPCMWBUXREO-UHFFFAOYSA-N 298.795 3.097 70 40 CGIB CCOc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F 103626059 WAGCOWTWAADBDE-UHFFFAOYSA-N 288.674 3.032 70 40 CGIB CCN1C(=O)CS[C@@H]1c1ccn(-c2ccccc2C)c1 216706927 IJIBAWLLOYJFOI-MRXNPFEDSA-N 286.400 3.380 70 40 CGIB CC(C)c1ncc(-c2ccc(S(=O)(=O)Cl)cc2)o1 100485490 NVTAZWBOTHMWMR-UHFFFAOYSA-N 285.752 3.393 70 40 CGIB O=S(=O)(Cl)c1ccc(SC(F)(F)F)cc1 59338629 HHBAPTJSWGIASE-UHFFFAOYSA-N 276.688 3.226 70 40 CGIB Fc1ccc(CSc2nnc(C(F)(F)F)[nH]2)cc1 216860817 BASQJGDOXXUXHA-UHFFFAOYSA-N 277.246 3.255 70 40 CGIB Cc1ccc([C@@H](C)NC(=O)CC2CCN(C)CC2)c(C)c1 216901728 MTRNASDKFNQINB-OAHLLOKOSA-N 288.435 3.213 70 40 CGIB CCO[C@H](c1ccc(S(=O)(=O)Cl)cc1)C(C)C 103670509 UVMWXRIMNYDYLZ-LBPRGKRZSA-N 276.785 3.348 70 40 CGIB Nc1nnc(/C=C/c2ccc(OCc3ccccc3)cc2)o1 216893150 LILKMGFVCAYPAS-DHZHZOJOSA-N 293.326 3.401 70 40 CGIB Cn1c2c(c3cc(S(=O)(=O)Cl)ccc31)CCCCC2 110756755 MUSHZAFLBGWWSX-UHFFFAOYSA-N 297.807 3.375 70 40 CGIB COc1cccc(-c2cnc(-c3coc(C)n3)[nH]2)c1 216627541 JGQGZIZYGTZODW-UHFFFAOYSA-N 255.277 3.049 70 40 CGIB Nc1nnc(-c2ccc(OCc3ccccc3F)cc2)o1 216807879 UPLKOZLSFIIOOG-UHFFFAOYSA-N 285.278 3.037 70 40 CGIB CC(C)c1ccc(CNC(=O)OC(C)(C)C)cn1 217781579 VLSXDEAZIMAYGL-UHFFFAOYSA-N 250.342 3.230 70 40 CGIB C[C@](O)(CNC(=O)c1ccccc1)c1cc2ccccc2o1 217983381 VYEYLMGPPNSZCL-SFHVURJKSA-N 295.338 3.070 70 40 CGIB Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)OC(C)(C)C 217458006 TYIFLCXRLDEEGR-LLVKDONJSA-N 265.357 3.099 70 40 CGIB O[C@@]12C[C@H]3C[C@@H](C1)C[C@](NC/C=C/c1ccccc1)(C3)C2 217947682 VYTXXFKDTFYBJT-SUKQUCNXSA-N 283.415 3.373 70 40 CGIB Cc1cc(S(=O)(=O)Cl)c(F)cc1C(F)(F)F 103626027 AETNXNFYQZPGIV-UHFFFAOYSA-N 276.638 3.080 70 40 CGIB Fc1c(Br)ccc(Cl)c1[B-](F)(F)F 258836911 QGYAGYILEYCOKL-UHFFFAOYSA-N 276.243 3.296 70 40 CGIB O=C(/C=C/c1ccccc1)NCC[C@H](O)c1ccsc1 217525385 WNMVUMWWNGWTJW-LFAOLKIESA-N 287.384 3.001 70 40 CGIB CCN1C(=O)CS[C@H]1c1ccn(-c2ccc(F)cc2)c1 216707768 JPAWUWRBQVXJBT-HNNXBMFYSA-N 290.363 3.210 70 40 CGIB COc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 216702492 LLLNIPODSFXXHR-AWEZNQCLSA-N 261.346 3.248 70 40 CGIB O=C(NCC[C@@H](O)c1ccsc1)Nc1ccccc1F 217545223 CIWLJZRKGZPGBN-CYBMUJFWSA-N 294.351 3.132 70 40 CGIB CC[C@H](C)Oc1ccc(S(=O)(=O)Cl)c(Cl)c1 103703343 VEILANUGXMFILI-ZETCQYMHSA-N 283.176 3.445 70 40 CGIB O=S(=O)(Cl)c1ccc(OC2CCCCC2)cc1 100649852 AONQJPGUSNTRTD-UHFFFAOYSA-N 274.769 3.326 70 40 CGIB CCCCCOc1ccccc1S(=O)(=O)Cl 103635827 TVSYYPAGUSVHKK-UHFFFAOYSA-N 262.758 3.183 70 40 CGIB CCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1 59113046 KFZTVEXIZZFYPN-UHFFFAOYSA-N 269.149 3.056 70 40 CGIB CC(C)Oc1ccc(S(=O)(=O)Cl)c(Cl)c1 59107071 HIFOZIRKVBUPDI-UHFFFAOYSA-N 269.149 3.055 70 40 CGIB C[SiH](O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C 201850131 JFYVSVZSPWHVHN-UHFFFAOYSA-N 296.664 3.258 70 40 CGIB CCCOc1ccc(N(C)C(=O)C(F)(F)F)cc1 216874285 UUQSJPPFJHLCTQ-UHFFFAOYSA-N 261.243 3.001 70 40 CGIB CCOc1ccc(S(=O)(=O)Cl)cc1C(C)C 59093517 CDCSRFPTTLHNPO-UHFFFAOYSA-N 262.758 3.136 70 40 CGIB Fc1ccccc1Cn1ccc(-c2cccnc2)n1 216693694 ITWMUAOTWGKNDU-UHFFFAOYSA-N 253.280 3.133 70 40 CGIB CSC1C[C@@H]2CC[C@H](C1)N2C(=O)CC(C)(C)C 217588037 CMRYNOPFLGPFIL-FOSCPWQOSA-N 255.427 3.308 70 40 CGIB CCc1ccccc1-n1ccc([C@H]2SCC(=O)N2C)c1 216706285 OBOQMBVHKBWGAW-MRXNPFEDSA-N 286.400 3.244 70 40 CGIB COc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 216702991 WBRPNSBIDPZMFQ-CQSZACIVSA-N 261.346 3.248 70 40 CGIB Cc1c(Cl)sc(Cl)c1S(=O)(=O)Cl 146717084 PFSFHYOUCDSGDM-UHFFFAOYSA-N 265.570 3.291 70 40 CGIB CC(C)O[C@H](C)c1ccc(S(=O)(=O)Cl)cc1 103670550 FFJBYMJNGOMARM-SECBINFHSA-N 262.758 3.100 70 40 CGIB c1sc(C2CC2)nc1CN1CCN(C2CCCC2)CC1 161373822 IJOGJFMHEIXCSA-UHFFFAOYSA-N 291.464 3.081 70 40 CGIB CCCCOc1cc(S(=O)(=O)Cl)ccc1Cl 100757713 BAXKURPDQAAGNY-UHFFFAOYSA-N 283.176 3.446 70 40 CGIB CCN1C(=O)CS[C@@H]1c1ccn(-c2ccccc2)c1 216706811 GSIXFEUZOGSODU-OAHLLOKOSA-N 272.373 3.071 70 40 CGIB Cc1ccc([C@@H]2[C@@H](C)CCCN2C(=O)CCCN)cc1 161236690 IMKHIKSOLMHRCH-YOEHRIQHSA-N 274.408 3.034 70 40 CGIB COc1ccccc1-c1cnc(-c2cccnc2)[nH]1 216624758 KCTQTRKIRTUGMT-UHFFFAOYSA-N 251.289 3.147 70 40 CGIB COc1ccccc1-c1cnc(-c2coc(C)n2)[nH]1 216627675 JIBCJKCHEIXKQM-UHFFFAOYSA-N 255.277 3.049 70 40 CGIB O=C(NCC1(c2ccsc2)CCCC1)C1CCC1 217479558 KBFCDWVZHIEQRK-UHFFFAOYSA-N 263.406 3.476 70 40 CGIB CC(C)CCC1(COS(=O)(=O)C(F)(F)F)CCC1 110753539 WTGIVJRORUWAJZ-UHFFFAOYSA-N 288.331 3.459 70 40 CGIB [N-]=[N+]=NC(=O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O 17429273 TVKQERUDHBLPFS-UHFFFAOYSA-N 294.226 3.257 70 40 CGIB CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl 100136486 MLWWGRKAGTUUGF-UHFFFAOYSA-N 276.785 3.310 70 40 CGIB O=C(/C=C/c1ccsc1)NCC[C@H](O)c1ccsc1 217533378 PEQQGEYQFQSLIC-AORQRIRUSA-N 293.413 3.063 70 40 CGIB CC[C@H](OC(C)C)c1cccc(S(=O)(=O)Cl)c1 103633340 UJVUMIZWDMBNAY-LBPRGKRZSA-N 276.785 3.490 70 40 CGIB O=S(=O)(Cl)c1ccc(OCC2CCCC2)cc1 103612781 JXSWWAWHEBFOQO-UHFFFAOYSA-N 274.769 3.183 70 40 CGIB CCC(=O)N1CCC[C@@H](c2nnc(-c3ccc(C)cc3)o2)C1 216649354 UMXKWRFKDWKVMJ-CQSZACIVSA-N 299.374 3.161 70 40 CGIB [SiH3]CCCCCCCCCCC1OCCCO1 627274942 OONGJQRPZMNKHF-UHFFFAOYSA-N 258.478 3.044 70 40 CGIB Cc1ccc(C(=O)n2c(C)c(C(N)=O)c3ccccc32)cc1 216950118 OMNJFPOSHMXDOU-UHFFFAOYSA-N 292.338 3.046 70 40 CGIB O=C(NCC[C@@H](O)c1ccsc1)c1ccccc1Cl 217526667 GEPIUTMWSOOXSA-CYBMUJFWSA-N 295.791 3.255 70 40 CGIB CC(C)CCOc1ccc(S(=O)(=O)Cl)c(F)c1 59108533 VLJQTWCLCDNFFU-UHFFFAOYSA-N 280.748 3.178 70 40 CGIB FC(F)(F)c1cncnc1OCc1ccccc1 218728910 JUYUTKUPCNZXPV-UHFFFAOYSA-N 254.211 3.074 70 40 CGIB Fc1cccc(CSc2nnc(C(F)(F)F)[nH]2)c1 216860929 VAWSHQQILAAVFV-UHFFFAOYSA-N 277.246 3.255 70 40 CGIB Cc1ccc(/C=C/C(=O)NCCN(C)c2ccccc2)cc1 218178543 DPGKVHJVJAALHK-OUKQBFOZSA-N 294.398 3.261 70 40 CGIB O=S(=O)(Cl)c1ccc2[nH]c(-c3ccccc3)nc2c1 100404950 VQRYFZAADGPXBH-UHFFFAOYSA-N 292.747 3.157 70 40 CGIB Cc1c(C(N)=O)c2ccccc2n1Cc1ccccc1F 216946468 RBDFUKDUTWOYQK-UHFFFAOYSA-N 282.318 3.236 70 40 CGIB Fc1ccccc1CSc1nnc(C(F)(F)F)[nH]1 216860894 IVRDTGUMUVCJML-UHFFFAOYSA-N 277.246 3.255 70 40 CGIB COc1ccccc1CCCNC(=O)c1ccccc1OC 218167827 USKAMDMKVRLUTB-UHFFFAOYSA-N 299.370 3.066 70 40 CGIB CN1CCC[C@H](C(=O)Nc2cccc3ccccc23)C1 216782201 PEUSNOZAHFDKAA-AWEZNQCLSA-N 268.360 3.120 70 40 CGIB Cc1cc(OC2CCCC2)ccc1S(=O)(=O)Cl 59107096 UDMVVHGGRMWHQZ-UHFFFAOYSA-N 274.769 3.244 70 40 CGIB FC(F)(F)C1CCN(CCCN2CCCCC2)CC1 161310238 WPUBHEUTBNOTJO-UHFFFAOYSA-N 278.362 3.137 70 40 CGIB CC[C@@H](C(=O)Nc1ccn2nccc2c1)c1ccccc1 217955019 VXZVYZRXTMURRF-MRXNPFEDSA-N 279.343 3.467 70 40 CGIB COc1ccccc1CCCNC(=O)/C=C/c1ccccc1 217882732 DPPRKKVXGHBPKV-BUHFOSPRSA-N 295.382 3.457 70 40 CGIB S=C(c1cccs1)N1CCc2ccccc2C1 217665944 HLCSDAIMKBAMMO-UHFFFAOYSA-N 259.399 3.482 70 40 CGIB Cc1cccc(NC(=O)NCCSC2CCOCC2)c1 217708603 MUOUVMNVHOLCDY-UHFFFAOYSA-N 294.420 3.029 70 40 CGIB O=S(=O)(Cl)c1ccc(OCC2CCCC2)cc1F 103702946 BACGSVVLJWIQRQ-UHFFFAOYSA-N 292.759 3.322 70 40 CGIB Cc1ccc(COc2ccc(-c3nnc(N)o3)cc2)cc1 216807987 XIBFYZOAYWKFMV-UHFFFAOYSA-N 281.315 3.206 70 40 CGIB CC(C)(C)C(=O)NCc1cncc(-c2ccsc2)c1 217690369 IQMBXPAWTZSLMW-UHFFFAOYSA-N 274.389 3.472 70 40 CGIB COc1cccc([C@@H]2SCCN2C(=O)c2ccoc2)c1 217638999 ZUUOSIQKEHBOCR-HNNXBMFYSA-N 289.356 3.176 70 40 CGIB CSC1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1cccs1 217719047 YFTJTJIXOLRDJI-QYJAPNMZSA-N 296.461 3.316 70 40 CGIB C=CCSc1ccc(OCC)c(S(=O)(=O)Cl)c1 103702943 VHQVMBGAPXLTCG-UHFFFAOYSA-N 292.809 3.291 70 40 CGIB CC(C)Oc1ccc(C(=O)N2[C@H]3C=CC[C@H]2CC3)cc1 218697854 GKZLVAMAYQUEFT-GJZGRUSLSA-N 271.360 3.407 70 40 CGIB Cc1cc(NC(=O)c2ccc(C(C)(C)C)s2)[nH]n1 159637725 NELGEGIOPBJZNG-UHFFFAOYSA-N 263.366 3.329 70 40 CGIB CN(CCCNC(=O)/C=C/c1ccccc1)c1ccccc1 217886609 XIJZEEZWVUNUSC-BUHFOSPRSA-N 294.398 3.343 70 40 CGIB COc1cccc(C(=O)NCCCc2ccccc2OC)c1 217938397 VQZHPYXUTLFPJQ-UHFFFAOYSA-N 299.370 3.066 70 40 CGIB COc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C 97972551 SXUHXPHKETUHCQ-UHFFFAOYSA-N 262.758 3.055 70 40 CGIB CC(C)CC1(COS(=O)(=O)C(F)(F)F)CCC1 110753532 KBQSUENDQGOOQN-UHFFFAOYSA-N 274.304 3.069 70 40 CGIB CC(F)(F)COc1cccc(Br)c1 218041254 PRCHSIGEZRZWEI-UHFFFAOYSA-N 251.070 3.483 70 40 CGIB Cc1ccc([C@@H]2[C@H](C)CCCN2C(=O)CCCN)cc1 161236461 IMKHIKSOLMHRCH-PBHICJAKSA-N 274.408 3.034 70 40 CGIB Cc1cccc(CSc2nnc(C(F)(F)F)[nH]2)c1 216926847 ACDYXFBPSOIGCW-UHFFFAOYSA-N 273.283 3.424 70 40 CGIB O=S(=O)(Cl)c1c(F)ccc(Cl)c1Cl 103624702 AJMMLUHUCSXISX-UHFFFAOYSA-N 263.504 3.060 70 40 CGIB Cc1cccc(B(c2cccc(C)c2)c2cccc(C)c2)c1 169821852 NYSUZIDNILTGNF-UHFFFAOYSA-N 284.211 3.128 70 40 CGIB CCOC(=O)c1c2c(nc3ccccc13)CCCC2 216942068 FCDCFMGDEPEFRP-UHFFFAOYSA-N 255.317 3.290 70 40 CGIB CCN1C(=O)CS[C@@H]1c1ccn(-c2ccc(C)cc2)c1 216707160 DRKGUVZKNCTQDQ-MRXNPFEDSA-N 286.400 3.380 70 40 CGIB CCc1cccc(CC)c1NC(=O)CC1CCN(C)CC1 216894910 OSEPRQZOSDXPNH-UHFFFAOYSA-N 288.435 3.482 70 40 CGIB CC(C)(C)OC(=O)N1CCCC[C@H]1[B-](F)(F)F 208326219 GQXJGYXQRLJINJ-QMMMGPOBSA-N 252.065 3.163 70 40 CGIB CCCCCOc1ccc(S(=O)(=O)Cl)c(F)c1 100587363 ODEVJACNBFUOGD-UHFFFAOYSA-N 280.748 3.322 70 40 CGIB Cc1oncc1C(=O)NCC1(c2ccsc2)CCCC1 217570060 CMMZRXUUQFPMST-UHFFFAOYSA-N 290.388 3.286 70 40 CGIB Cc1c(F)cc(S(=O)(=O)Cl)cc1C(F)(F)F 103626048 KQWOPVDSQJNNKW-UHFFFAOYSA-N 276.638 3.080 70 40 CGIB CCC[C@@H](OC)c1ccc(S(=O)(=O)Cl)cc1 103670462 GVGWMIPEYFMQJS-LLVKDONJSA-N 262.758 3.102 70 40 CGIB c1ccn(-c2cnn(Cc3noc(C4CCCCC4)n3)c2)c1 160907845 GPKLRTZOICLYFN-UHFFFAOYSA-N 297.362 3.153 70 40 CGIB CCOc1ccc(SCC)cc1S(=O)(=O)Cl 103702953 DBMSSNNWCOLFCE-UHFFFAOYSA-N 280.798 3.125 70 40 CGIB Cc1cc2cc(S(=O)(=O)Cl)ccc2nc1Cl 104203939 XOKQNDLNPNPCOJ-UHFFFAOYSA-N 276.144 3.124 70 40 CGIB CSC1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1F 217638772 ATYKJZFABYMNSQ-FOSCPWQOSA-N 279.380 3.324 70 40 CGIB CCSc1ccccc1NC(=O)CC1CCN(C)CC1 216902376 XVGXYJGXVUGIKS-UHFFFAOYSA-N 292.448 3.469 70 40 CGIB CN1C(=O)CS[C@@H]1c1ccn(-c2ccc(Cl)cc2)c1 216704790 YTJKERRLCTVTDL-CQSZACIVSA-N 292.791 3.335 70 40 CGIB O=S(=O)(F)c1ccc(Cl)c(C(F)(F)F)c1 103708777 AQSRBBYQZMBMQG-UHFFFAOYSA-N 262.611 3.017 70 40 CGIB O=S(=O)(Cl)c1cccc(COCc2ccccc2)c1 100908775 OSGKKDUAMGIEBU-UHFFFAOYSA-N 296.775 3.331 70 40 CGIB CCCO[C@H](C)c1ccc(S(=O)(=O)Cl)cc1 103670586 UNQBCBIBILHEBZ-SECBINFHSA-N 262.758 3.102 70 40 CGIB Cc1noc(-c2ccsc2NC(=O)Cc2ccccc2)n1 217648993 XJDRUTHVWDZFCM-UHFFFAOYSA-N 299.355 3.288 70 40 CGIB CO[Si@](Br)(c1ccccc1)C(C)(C)C 1857524503 VFFLZSQFWJXUJJ-CQSZACIVSA-N 273.246 3.177 70 40 CGIB CC[SiH](CC)/N=C(/O[SiH](CC)CC)C(F)(F)F 195751603 LPLAQBSRRFFGRJ-NTEUORMPSA-N 285.458 3.491 70 40 CGIB in-vitro CO[Si@@](Br)(c1ccccc1)C(C)(C)C 1857524502 VFFLZSQFWJXUJJ-AWEZNQCLSA-N 273.246 3.177 70 40 CGIB O=S(=O)(Cl)c1cccc(COc2ccccc2)c1 100908785 WHADNUJYNDSGIW-UHFFFAOYSA-N 282.748 3.193 70 40 CGIB Nc1nnc(COc2ccc(C3CCCCC3)cc2)o1 216746728 VQGXHMDNPNNXLA-UHFFFAOYSA-N 273.336 3.279 70 40 CGIB O=C(CSCc1ccccc1)N1[C@H]2C=CC[C@H]1CC2 218699910 AKORFSAIKVUXRN-GJZGRUSLSA-N 273.401 3.239 70 40 CGIB CC[C@@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(C)cc1C 216919191 QNANCMKDVHBVLZ-DOTOQJQBSA-N 288.435 3.213 70 40 CGIB COc1ccccc1-n1ccc([C@@H]2OCCS2)c1 216702880 JOLFVUGWRIOOGT-CQSZACIVSA-N 261.346 3.248 70 40 CGIB CCCCOc1ccc(S(=O)(=O)Cl)cc1C 59112883 HJYQIZACYNJNRB-UHFFFAOYSA-N 262.758 3.101 70 40 CGIB CSC1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccsc1 217588590 IPYLJDGXURTLFT-FOSCPWQOSA-N 267.419 3.247 70 40 CGIB CCN1C(=O)CS[C@H]1c1ccn(-c2cccc(C)c2)c1 216707095 MSEANOGEBATJAB-INIZCTEOSA-N 286.400 3.380 70 40 CGIB CC(=O)c1ccccc1OCc1nc(C)cc(Cl)n1 217395752 IHGXXIPEXPNFPS-UHFFFAOYSA-N 276.723 3.220 70 40 CGIB O=S(=O)(Cl)c1cccc(-c2ccccc2F)c1 100504562 NJGTVLCCFBKMCS-UHFFFAOYSA-N 270.712 3.420 70 40 CGIB COc1ccccc1-c1ccc(S(=O)(=O)Cl)cc1 100504996 JDAQHEXNULKNCY-UHFFFAOYSA-N 282.748 3.290 70 40 CGIB O=S(=O)(Cl)c1c(Cl)ccc(Cl)c1F 103624746 TWLCGJUQNLZYNG-UHFFFAOYSA-N 263.504 3.060 70 40 CGIB Fc1ccc(Cn2ccc(-c3cccnc3)n2)cc1 216693757 QIDGNYUWCVYRKY-UHFFFAOYSA-N 253.280 3.133 70 40 CGIB Cc1ccc(C)c(C(=O)NCC[C@@H](O)c2ccsc2)c1 217525664 OGTUXCVMRKRUQJ-OAHLLOKOSA-N 289.400 3.218 70 40 CGIB [N-]=[N+]=NC(=O)/C=C/c1ccc(/C=C/C(=O)N=[N+]=[N-])cc1 13402659 QGGOIEWGOFUEFT-KQQUZDAGSA-N 268.236 3.387 70 40 CGIB O=S(=O)(Cl)c1ccc(F)c(SC(F)(F)F)c1 604221652 NQEVYWXWTNGJCJ-UHFFFAOYSA-N 294.678 3.365 70 40 CGIB O=S(=O)(Cl)c1cccc(Cl)c1Br 100550059 LYBRJVPRDVGFLN-UHFFFAOYSA-N 289.965 3.030 70 40 CGIB in-vitro CCCO[C@@H](C)c1ccc(S(=O)(=O)Cl)cc1 103670583 UNQBCBIBILHEBZ-VIFPVBQESA-N 262.758 3.102 70 40 CGIB CCC(=O)N1CCC[C@@H](c2nnc(-c3ccccc3C)o2)C1 216647107 OFORAQMZPWVCBC-CYBMUJFWSA-N 299.374 3.161 70 40 CGIB Cc1nc(-n2cccc2)sc1C(=O)N1[C@H]2C=CC[C@H]1CC2 218742887 MMMKUKDKUHOGNN-STQMWFEESA-N 299.399 3.175 70 40 CGIB O=C(/C=C/c1ccccc1)NCC[C@@H](O)c1ccsc1 217525470 WNMVUMWWNGWTJW-LQYUOIDQSA-N 287.384 3.001 70 40 CGIB COc1cccc(Cn2ccc(-c3ccccn3)n2)c1 216693092 IOXZQXMOCVRQLT-UHFFFAOYSA-N 265.316 3.002 70 40 CGIB O=C(Cc1ccc(Cl)cc1)N1[C@H]2C=CC[C@H]1CC2 218696894 FNWOPLYUTOYNDS-KBPBESRZSA-N 261.752 3.202 70 40 CGIB O=C(NCc1nc2ccccc2[nH]1)C1CCC(F)(F)CC1 160992674 QGLRTQDOOJJLCK-UHFFFAOYSA-N 293.317 3.005 70 40 CGIB Fc1c(Cl)ccc(Br)c1[B-](F)(F)F 258840021 YUAQXSAESOAOMV-UHFFFAOYSA-N 276.243 3.296 70 40 CGIB Cc1ncc(-c2ncc(-c3ccc(Cl)cc3)[nH]2)cn1 216625986 OMXFESZEUMLCKL-UHFFFAOYSA-N 270.723 3.496 70 40 CGIB