smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)C(=O)c1ccsc1N 2548192 DDWJLNLMGDGIEI-UHFFFAOYSA-N 183.276 2.559 10 50 AFCA in-vitro Nc1ccc(CCC(F)(F)F)cc1 74941822 VJUGSERGPJFCPL-UHFFFAOYSA-N 189.180 2.764 10 50 AFCA in-vitro C[C@H]1CCCN(c2ccc(N)cc2)C1 819577 IKOVMWFMUDURMX-JTQLQIEISA-N 190.290 2.505 10 50 AFCA Cc1ccc(C)c(C(=O)O)c1N=N 390987 BOOSXUNQUZUHSG-UHFFFAOYSA-N 178.191 2.664 10 50 AFCA CCCNCc1c(O)cccc1Cl 83551140 CTJGIQRLETWLIT-UHFFFAOYSA-N 199.681 2.545 10 50 AFCA CCN(c1ccc(N)cc1)C(C)C 57546 HKGOSYWNUBEMMH-UHFFFAOYSA-N 178.279 2.504 10 50 AFCA in-vitro Nc1ccc(COc2ccccc2)cc1 11804807 PPRFHWKLSQQYEM-UHFFFAOYSA-N 199.253 2.848 10 50 AFCA in-vitro Cc1ccc2c(c1)C(=O)c1cccnc1-2 281661 VLDRRMZGWBOCNV-UHFFFAOYSA-N 195.221 2.601 10 50 AFCA c1ccc(N=Nc2ccccn2)nc1 242688184 VJTJVFFICHLTKX-UHFFFAOYSA-N 184.202 2.892 10 50 AFCA CC[C@@H](C)c1ccc(O)c(O)c1 13510605 WGGXNHOXAQXOAQ-SSDOTTSWSA-N 166.220 2.611 10 50 AFCA Cc1ccc(C)n1-c1ccccc1O 8413523 QODVKUWPXOZREZ-UHFFFAOYSA-N 187.242 2.800 10 50 AFCA c1cc(N=Nc2ccncc2)ccn1 254399745 XUPMSLUFFIXCDA-UHFFFAOYSA-N 184.202 2.892 10 50 AFCA CC1CCN(c2ccc(N)cc2)CC1 445022 UZQJQJNKYMSTCP-UHFFFAOYSA-N 190.290 2.505 10 50 AFCA in-vitro [N-]=[N+]=NCCC(=O)c1ccc(F)cc1 75457362 QKPJXYITELFOJV-UHFFFAOYSA-N 193.181 2.709 10 50 AFCA CC(=O)c1sc2ccccc2c1O 18030817 XQNRBPYRMAXIOB-UHFFFAOYSA-N 192.239 2.810 10 50 AFCA in-vitro Cc1cc(C(C)(C)C)cc(O)c1O 393851 PMRGVXIRSTVLJS-UHFFFAOYSA-N 180.247 2.704 10 50 AFCA in-vitro Cc1ccc(C)n1-c1cccc(N)c1 267014 PFZUTDHSWLXVSZ-UHFFFAOYSA-N 186.258 2.676 10 50 AFCA in-vitro [N-]=[N+]=NCc1ccc(Cl)nc1 21993116 AAWLCFHBPQEWCG-UHFFFAOYSA-N 168.587 2.545 10 50 AFCA [N-]=[N+]=NCc1ccc(F)cc1 36377870 UEQMFQIPTDUPPJ-UHFFFAOYSA-N 151.144 2.636 10 50 AFCA in-vitro COc1c(C)cnc(CN=[N+]=[N-])c1C 20426942 DOIVWEUSKRITNF-UHFFFAOYSA-N 192.222 2.517 10 50 AFCA Nc1ccc(OCc2ccccc2)cc1 119304 FIIDVVUUWRJXLF-UHFFFAOYSA-N 199.253 2.848 10 50 AFCA CC[C@H](C)c1ccc(O)c(O)c1 13510608 WGGXNHOXAQXOAQ-ZETCQYMHSA-N 166.220 2.611 10 50 AFCA Cc1ccc(CN=[N+]=[N-])cc1 36379521 NBXGSUCKCKGTCH-UHFFFAOYSA-N 147.181 2.805 10 50 AFCA in-vitro Cc1ccc(C)n1-c1cccc(O)c1 162591 NUXXAUZJUIVRKY-UHFFFAOYSA-N 187.242 2.800 10 50 AFCA in-vitro Cc1cc(C=O)c(C)n1-c1ccccc1 40934 LNROIXNEIZSESG-UHFFFAOYSA-N 199.253 2.907 10 50 AFCA in-vitro Nc1ccc(Nc2ccc(N)cc2)cc1 3860333 QZHXKQKKEBXYRG-UHFFFAOYSA-N 199.257 2.595 10 50 AFCA in-vitro CC[C@@H](C)[C@H](C)N=[N+]=[N-] 306344064 MVTMQZNDLWLDTM-RITPCOANSA-N 127.191 2.731 10 50 AFCA CCNc1ccccc1NCC 39214557 LZIKMXSHWSOFON-UHFFFAOYSA-N 164.252 2.550 10 50 AFCA Cc1ccc(C)n1-c1ccc(C=O)cc1 153495 BYUCOWZETDGUAS-UHFFFAOYSA-N 199.253 2.907 10 50 AFCA in-vitro Nc1ccc(Oc2nccs2)cc1 16677891 YKEZUUNVYCTDRU-UHFFFAOYSA-N 192.243 2.518 10 50 AFCA in-vitro CCCCCOc1ccc(N)cc1 2567974 QZLNSNIHXKQIIS-UHFFFAOYSA-N 179.263 2.838 10 50 AFCA CC[C@@H](C)[C@@H](C)N=[N+]=[N-] 306344063 MVTMQZNDLWLDTM-PHDIDXHHSA-N 127.191 2.731 10 50 AFCA CC(C)NCc1c(O)cccc1Cl 83551253 QWSVRTRYPWQOIC-UHFFFAOYSA-N 199.681 2.544 10 50 AFCA Oc1ccc(-c2ccccc2)cc1O 436616 QDNPCYCBQFHNJC-UHFFFAOYSA-N 186.210 2.765 10 50 AFCA in-vivo C[C@H]1CCCCN1c1ccc(N)cc1 4384694 SBFZFFUJVDOEGX-JTQLQIEISA-N 190.290 2.648 10 50 AFCA Oc1cccc(-c2ccccc2)c1O 901387 YKOQAAJBYBTSBS-UHFFFAOYSA-N 186.210 2.765 10 50 AFCA in-vivo [N-]=[N+]=NCc1ccccc1F 37206925 WJSUIHLKOGPGRY-UHFFFAOYSA-N 151.144 2.636 10 50 AFCA in-vitro Nc1ccc(OC2CCCCC2)cc1 2565603 SNTDJOBXSWWDSN-UHFFFAOYSA-N 191.274 2.980 10 50 AFCA in-vitro C[C@@H]1CCCN(c2ccc(N)cc2)C1 819578 IKOVMWFMUDURMX-SNVBAGLBSA-N 190.290 2.505 10 50 AFCA CC[C@H](C)[C@H](C)N=[N+]=[N-] 306344066 MVTMQZNDLWLDTM-WDSKDSINSA-N 127.191 2.731 10 50 AFCA CCCCc1ccc(N)cc1 2041138 OGIQUQKNJJTLSZ-UHFFFAOYSA-N 149.237 2.611 10 50 AFCA biogenic,in-vitro Cc1cccc(CN=[N+]=[N-])c1 15443126 FCVHHYNXTVRWJE-UHFFFAOYSA-N 147.181 2.805 10 50 AFCA in-vitro Cc1ccccc1CN=[N+]=[N-] 37206915 TWZXVFYNRLIXRY-UHFFFAOYSA-N 147.181 2.805 10 50 AFCA in-vitro Cc1cc2n(c1)CCn1c(C)ccc1-2 270671 QLIHBRGJBGRMPH-UHFFFAOYSA-N 186.258 2.587 10 50 AFCA Cc1ccc(C(C)C)c(O)c1O 96035800 LYUBXLHGANLIMX-UHFFFAOYSA-N 166.220 2.530 10 50 AFCA in-vitro Cc1ccc(/N=N/N(C)C)cc1 100243702 PSNZDNVJMNLFKA-ZHACJKMWSA-N 163.224 2.555 10 50 AFCA Nc1ccc(OC2CCCC2)cc1 2566220 BYQMUVAEWOWYTC-UHFFFAOYSA-N 177.247 2.590 10 50 AFCA in-vitro Nc1c2ccccc2nc2ccccc12 19014768 XJGFWWJLMVZSIG-UHFFFAOYSA-N 194.237 2.970 10 50 AFCA in-man Nc1ccc(NCc2ccccc2)cc1 3080686 HLFCOTXLSHLIBK-UHFFFAOYSA-N 198.269 2.881 10 50 AFCA COc1ccc(CCN=[N+]=[N-])cc1 48760375 OUIDYQTXWIONQC-UHFFFAOYSA-N 177.207 2.548 10 50 AFCA C[C@@H]1CCCCN1c1ccc(N)cc1 4384693 SBFZFFUJVDOEGX-SNVBAGLBSA-N 190.290 2.648 10 50 AFCA Cc1ccc(C)n1-c1ccccc1N 168041 ZCCGWYQXOIOJRO-UHFFFAOYSA-N 186.258 2.676 10 50 AFCA in-vitro CCCN(CCC)c1ccc(N)cc1 21959573 UOWYGPTYSRURDP-UHFFFAOYSA-N 192.306 2.895 10 50 AFCA in-vitro Nc1ccc(Cc2ccccc2)cc1 1675835 WDTRNCFZFQIWLM-UHFFFAOYSA-N 183.254 2.860 10 50 AFCA in-vitro Cc1ccc(C)n1-c1ccc(N)cc1 267012 OGCFQHCSVLMKFD-UHFFFAOYSA-N 186.258 2.676 10 50 AFCA in-vitro CC[C@H](C)[C@@H](C)N=[N+]=[N-] 306344062 MVTMQZNDLWLDTM-NTSWFWBYSA-N 127.191 2.731 10 50 AFCA [N-]=[N+]=NCc1cccc(F)c1 36379524 BMKYIDKVBAKRAK-UHFFFAOYSA-N 151.144 2.636 10 50 AFCA in-vitro Nc1ccc(N2CCCCCC2)cc1 352045 RDUONPQXZRHVKQ-UHFFFAOYSA-N 190.290 2.649 10 50 AFCA CC(C)CCOc1ccc(N)cc1 2037377 LXWFHMREWLOKLM-UHFFFAOYSA-N 179.263 2.694 10 50 AFCA in-vitro Cc1ccc(C(C)(C)C)c(O)c1O 393984 GXVJJTLDTNWPON-UHFFFAOYSA-N 180.247 2.704 10 50 AFCA