smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1csc(CCNC(=O)N[C@H]2CC[C@@H]2C(=O)O)n1 | 2,140,927,455 | QYSQXWRYAIFUNB-IUCAKERBSA-N | 283.353 | 1.156 | 0 | 10 | CDAE | null | Cc1csc(CCNC(=O)N[C@H]2CC[C@@H]2C(=O)O)n1 | true | CC1CCC(CCCC(C)CC2CCC2C(C)C)C1 | O=C(NCCc1nccs1)NC1CCC1 | 283.353 | 71.2372 | 1.15642 | 4 | 3 |
CCN[C@@H](CSCCOCC)c1cn(CC)nn1 | 2,064,289,888 | XZAAPMAARQQTLG-LBPRGKRZSA-N | 272.418 | 1.718 | 0 | 10 | CDAE | null | CCN[C@@H](CSCCOCC)c1cn(CC)nn1 | true | CCCCCCCC(CCC)C1CCC(CC)C1 | c1c[nH]nn1 | 272.418 | 75.9317 | 1.7183 | 6 | 1 |
CN(C)CCCN(CCN)C(=O)C1(CC2CC2)CC1 | 2,265,849,638 | PMCWWZAEHCHZBO-UHFFFAOYSA-N | 267.417 | 1.306 | 0 | 10 | CDAE | null | CN(C)CCCN(CCN)C(=O)C1(CC2CC2)CC1 | true | CCCC(CCCC(C)C)C(C)C1(CC2CC2)CC1 | C1CC1CC1CC1 | 267.417 | 77.8134 | 1.3057 | 3 | 1 |
O=C(O)c1cn[nH]c(=NCc2ccc3nc[nH]c3c2)c1 | 2,289,733,190 | LKTFXBHBQQEBIB-UHFFFAOYSA-N | 269.264 | 1.085 | 0 | 10 | CDAE | null | O=C(O)c1cn[nH]c(=NCc2ccc3nc[nH]c3c2)c1 | true | CC(C)C1CCCC(CCC2CCC3CCCC3C2)C1 | c1cn[nH]c(=NCc2ccc3nc[nH]c3c2)c1 | 269.264 | 70.9077 | 1.0851 | 4 | 3 |
NC(=O)[C@@H]1CNC[C@]1(c1ccccc1)C1CCCC1 | 2,278,382,246 | HVGBIXCRUIDLHN-HOCLYGCPSA-N | 258.365 | 1.819 | 0 | 10 | CDAE | null | NC(=O)[C@@H]1CNC[C@]1(c1ccccc1)C1CCCC1 | true | CC(C)C1CCCC1(C1CCCCC1)C1CCCC1 | c1ccc(C2(C3CCCC3)CCNC2)cc1 | 258.365 | 75.6321 | 1.8193 | 2 | 2 |
Cc1ccc([C@@H](C)N(C)C(=O)c2ccc(=NN)[nH]n2)s1 | 387,193,036 | BLWVTBLWXIXJMZ-SECBINFHSA-N | 291.38 | 1.387 | 0 | 10 | CDAE | null | Cc1ccc([C@@H](C)N(C)C(=O)c2ccc(=NN)[nH]n2)s1 | true | CCC1CCC(C(C)C(C)C(C)C2CCC(C)C2)CC1 | N=c1ccc(C(=O)NCc2cccs2)n[nH]1 | 291.38 | 77.9026 | 1.38722 | 5 | 2 |
C[C@@H]1C[C@H]1[C@@H](C)NCc1c(P(C)(C)=O)cnn1C | 2,320,039,942 | VOGVGDKVDAIWEL-GMTAPVOTSA-N | 269.329 | 1.802 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1[C@@H](C)NCc1c(P(C)(C)=O)cnn1C | true | CC(CCC1C(C)CCC1C(C)(C)C)C1CC1C | c1cc(CNCC2CC2)[nH]n1 | 269.329 | 75.8692 | 1.8022 | 4 | 1 |
CC[C@@H]1CCNC[C@]1(OCCC(=O)O)c1nc(C)ns1 | 2,291,033,965 | PCRVBRWLYGYOMH-ZWNOBZJWSA-N | 299.396 | 1.553 | 0 | 10 | CDAE | null | CC[C@@H]1CCNC[C@]1(OCCC(=O)O)c1nc(C)ns1 | true | CCC1CCCCC1(CCCC(C)C)C1CCC(C)C1 | c1nsc(C2CCCNC2)n1 | 299.396 | 75.7965 | 1.55262 | 6 | 2 |
CCOC(=O)c1c(C)nc(OC[C@@H](CC)NC)nc1C | 2,176,317,647 | DYRUUNZICIGRHL-LLVKDONJSA-N | 281.356 | 1.647 | 0 | 10 | CDAE | null | CCOC(=O)c1c(C)nc(OC[C@@H](CC)NC)nc1C | true | CCCC(C)C1C(C)CC(CCC(CC)CC)CC1C | c1cncnc1 | 281.356 | 76.0962 | 1.64694 | 6 | 1 |
CC(C)CNC[C@]1(C[C@H](O)CO)CCO[C@@H](C)C1 | 2,043,363,825 | SWQWNUVPAFHDRB-MELADBBJSA-N | 259.39 | 1.161 | 0 | 10 | CDAE | null | CC(C)CNC[C@]1(C[C@H](O)CO)CCO[C@@H](C)C1 | true | CCC(C)CC1(CCCC(C)C)CCCC(C)C1 | C1CCOCC1 | 259.39 | 72.4983 | 1.1606 | 4 | 3 |
C[C@@H]1C[C@@H](C(=O)N2CC(F)(F)C[C@H]2C(=O)O)CCS1 | 1,966,675,111 | CCKHCDAOJFXSFM-VGMNWLOBSA-N | 293.335 | 1.839 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C(=O)N2CC(F)(F)C[C@H]2C(=O)O)CCS1 | true | CC1CCCC(C(C)C2CC(C)(C)CC2C(C)C)C1 | O=C(C1CCSCC1)N1CCCC1 | 293.335 | 67.3448 | 1.8389 | 3 | 1 |
CC(C)Cn1ncnc1CN1[C@H]2CC[C@@H](C2)[C@H]1CO | 1,966,566,310 | AVPKQRBBBAGCJR-RWMBFGLXSA-N | 264.373 | 1.279 | 0 | 10 | CDAE | null | CC(C)Cn1ncnc1CN1[C@H]2CC[C@@H](C2)[C@H]1CO | true | CCC1C2CCC(C2)C1CC1CCCC1CC(C)C | c1n[nH]c(CN2CC3CCC2C3)n1 | 264.373 | 72.4058 | 1.2793 | 5 | 1 |
CC[C@@H]1OCC[C@H]1CNC(=O)N1CC([C@H](C)C(=O)O)C1 | 300,638,855 | QXZHQTHJLVGMHS-NHCYSSNCSA-N | 284.356 | 1.164 | 0 | 10 | CDAE | null | CC[C@@H]1OCC[C@H]1CNC(=O)N1CC([C@H](C)C(=O)O)C1 | true | CCC1CCCC1CCC(C)C1CC(C(C)C(C)C)C1 | O=C(NCC1CCOC1)N1CCC1 | 284.356 | 73.3995 | 1.1636 | 3 | 2 |
CC[C@H](C)N(CC)C(=O)N1CCCN(CC(=O)O)CC1 | 61,145,659 | CNUZVAKDHONIJK-LBPRGKRZSA-N | 285.388 | 1.319 | 0 | 10 | CDAE | null | CC[C@H](C)N(CC)C(=O)N1CCCN(CC(=O)O)CC1 | true | CCC(C)C(CC)C(C)C1CCCC(CC(C)C)CC1 | C1CNCCNC1 | 285.388 | 77.7948 | 1.3191 | 3 | 1 |
C[C@@H]1NCC[C@]1(NC1C[C@H]2CCCC[C@@H]2C1)C(=O)O | 2,348,930,163 | IPDXEKJYYNXLJG-FUTJPDQTSA-N | 266.385 | 1.75 | 0 | 10 | CDAE | null | C[C@@H]1NCC[C@]1(NC1C[C@H]2CCCC[C@@H]2C1)C(=O)O | true | CC(C)C1(CC2CC3CCCCC3C2)CCCC1C | C1CCC2CC(NC3CCNC3)CC2C1 | 266.385 | 74.0542 | 1.75 | 3 | 3 |
CCC[C@H]1CCCN1C(=O)N[C@@H](C)c1nnc(O)n1C | 1,773,502,962 | HCNJQQRUTMUWPG-UWVGGRQHSA-N | 281.36 | 1.556 | 0 | 10 | CDAE | null | CCC[C@H]1CCCN1C(=O)N[C@@H](C)c1nnc(O)n1C | true | CCCC1CCCC1C(C)CC(C)C1CCC(C)C1C | O=C(NCc1nnc[nH]1)N1CCCC1 | 281.36 | 74.2505 | 1.5558 | 5 | 2 |
O=C(NCC1(Cl)CCC1)N[C@@H]1C[C@@H]2C[C@@]2(C(=O)O)C1 | 1,888,493,870 | WNJLVTUZGHMZTH-JRKPZEMJSA-N | 286.759 | 1.7 | 0 | 10 | CDAE | null | O=C(NCC1(Cl)CCC1)N[C@@H]1C[C@@H]2C[C@@]2(C(=O)O)C1 | true | CC(CCC1(C)CCC1)CC1CC2CC2(C(C)C)C1 | O=C(NCC1CCC1)NC1CC2CC2C1 | 286.759 | 70.1672 | 1.7004 | 2 | 3 |
NC[C@@]1(N2CC[C@@H](N3CCC3)C2)C[C@@H]2CCCC[C@@H]21 | 712,441,609 | AHCFLRPDUAZCPB-FZKCQIBNSA-N | 263.429 | 1.674 | 0 | 10 | CDAE | null | NC[C@@]1(N2CC[C@@H](N3CCC3)C2)C[C@@H]2CCCC[C@@H]21 | true | CCC1(C2CCC(C3CCC3)C2)CC2CCCCC21 | C1CCC2C(C1)CC2N1CCC(N2CCC2)C1 | 263.429 | 78.0184 | 1.674 | 3 | 1 |
CNC(=O)[C@@H](C)Nc1nccc2c(OC)cccc12 | 234,343,878 | OAMBKFRVIOQRSD-SECBINFHSA-N | 259.309 | 1.79 | 0 | 10 | CDAE | null | CNC(=O)[C@@H](C)Nc1nccc2c(OC)cccc12 | true | CCC(C)C(C)CC1CCCC2C(CC)CCCC12 | c1ccc2cnccc2c1 | 259.309 | 75.4464 | 1.7898 | 4 | 2 |
COc1cc(O[C@]2(C)[C@@H]3CNC[C@H]2C3)c(F)cc1N | 2,270,722,840 | IWRVLHIQDXEUFP-QRJZZWFUSA-N | 266.316 | 1.793 | 0 | 10 | CDAE | null | COc1cc(O[C@]2(C)[C@@H]3CNC[C@H]2C3)c(F)cc1N | true | CCC1CC(CC2(C)C3CCCC2C3)C(C)CC1C | c1ccc(OC2C3CNCC2C3)cc1 | 266.316 | 70.8641 | 1.7933 | 4 | 2 |
Cc1n[nH]c(C)c1[C@H](O)c1ccc2c(n1)CCOC2 | 2,277,586,661 | DLPQGTKYZASBIX-CQSZACIVSA-N | 259.309 | 1.576 | 0 | 10 | CDAE | null | Cc1n[nH]c(C)c1[C@H](O)c1ccc2c(n1)CCOC2 | true | CC1CCC(C)C1C(C)C1CCC2CCCCC2C1 | c1n[nH]cc1Cc1ccc2c(n1)CCOC2 | 259.309 | 69.7205 | 1.57594 | 4 | 2 |
NC1(C(=O)O[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]([C@H]43)[C@@H]52)CC(C(F)(F)F)C1 | 2,208,356,193 | JKSPSDLCVYXZQN-JMWNALGWSA-N | 287.281 | 1.71 | 0 | 10 | CDAE | null | NC1(C(=O)O[C@H]2[C@@H]3[C@@H]4C[C@H]5[C@@H]([C@H]43)[C@@H]52)CC(C(F)(F)F)C1 | false | CC(CC1C2C3CC4C1C4C32)C1(C)CC(C(C)(C)C)C1 | O=C(OC1C2C3CC4C1C4C32)C1CCC1 | 287.281 | 61.1344 | 1.7097 | 3 | 1 |
Cc1cc([C@H](NN)C2COCCOC2)sc1C | 2,024,258,204 | BRNWYNVJFGXVDB-GFCCVEGCSA-N | 256.371 | 1.532 | 0 | 10 | CDAE | null | Cc1cc([C@H](NN)C2COCCOC2)sc1C | true | CCC(C1CCCCCC1)C1CC(C)C(C)C1 | c1csc(CC2COCCOC2)c1 | 256.371 | 68.9851 | 1.53234 | 5 | 2 |
O[C@@H](c1cncc2ncnn12)[C@H]1C[C@H]2COC[C@H](C2)C1 | 2,206,757,005 | YZCXEDULRLKWCU-FBKDDSFISA-N | 274.324 | 1.22 | 0 | 10 | CDAE | null | O[C@@H](c1cncc2ncnn12)[C@@H]1C[C@@H]2COC[C@@H](C2)C1 | false | CC(C1CC2CCCC(C2)C1)C1CCCC2CCCC21 | c1nc2cncc(CC3CC4COCC(C4)C3)n2n1 | 274.324 | 70.8818 | 1.2204 | 6 | 1 |
CN[C@@H]1CCC(C)(C)C[C@@H]1OC(COC)COC | 385,120,119 | DNPZMEODWWUOEH-OLZOCXBDSA-N | 259.39 | 1.831 | 0 | 10 | CDAE | null | CN[C@@H]1CCC(C)(C)C[C@@H]1OC(COC)COC | true | CCCC(CCC)CC1CC(C)(C)CCC1CC | C1CCCCC1 | 259.39 | 72.8927 | 1.8311 | 4 | 1 |
Cc1cc(F)cnc1C(=O)N[C@@H]1C[C@H]2CNC[C@H]1C2 | 2,266,442,940 | MVYSQGPKFMCRSB-HOSYDEDBSA-N | 263.316 | 1.257 | 0 | 10 | CDAE | null | Cc1cc(F)cnc1C(=O)N[C@@H]1C[C@H]2CNC[C@H]1C2 | true | CC1CCC(C(C)CC2CC3CCCC2C3)C(C)C1 | O=C(NC1CC2CNCC1C2)c1ccccn1 | 263.316 | 69.2699 | 1.25692 | 3 | 2 |
O=C(O)[C@@H]1CC[C@@H](CN[S@@](=O)C2CCCC2)OC1 | 2,253,678,996 | UYNYHSUHOBLISD-JJQCHNSYSA-N | 275.37 | 1.062 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CC[C@@H](CN[S@@](=O)C2CCCC2)OC1 | true | CC(C)C1CCC(CCC(C)C2CCCC2)CC1 | O=S(NCC1CCCCO1)C1CCCC1 | 275.37 | 68.5009 | 1.0621 | 3 | 2 |
O=C(O)Cc1ccc(F)c(CO)c1C(F)(F)F | 2,054,973,061 | IQRDCBAOCQMYQL-UHFFFAOYSA-N | 252.163 | 1.964 | 0 | 10 | CDAE | null | O=C(O)Cc1ccc(F)c(CO)c1C(F)(F)F | true | CCC1C(C)CCC(CC(C)C)C1C(C)(C)C | c1ccccc1 | 252.163 | 48.6646 | 1.9639 | 2 | 2 |
CC[C@@H]1NC[C@@H]1N(C)Cc1cc2c(ncn2C)s1 | 2,076,308,770 | IAGCOGKCNOWCKX-JQWIXIFHSA-N | 264.398 | 1.817 | 0 | 10 | CDAE | null | CC[C@@H]1NC[C@@H]1N(C)Cc1cc2c(ncn2C)s1 | true | CCC1CCC1C(C)CC1CC2CCC(C)C2C1 | c1nc2sc(CNC3CNC3)cc2[nH]1 | 264.398 | 75.9277 | 1.817 | 5 | 1 |
CC[C@](CN)(C(C)C)[C@@]1(O)CC[C@H]2CCN[C@H]1C2 | 2,064,523,742 | OIPOHGAGSVAVKC-ZQDZILKHSA-N | 254.418 | 1.891 | 0 | 10 | CDAE | null | CC[C@](CN)(C(C)C)[C@@]1(O)CC[C@H]2CCN[C@H]1C2 | true | CCC(CC)(C(C)C)C1(C)CCC2CCCC1C2 | C1CC2CCNC(C1)C2 | 254.418 | 75.3149 | 1.8906 | 3 | 3 |
C[C@@H]([C@H](NN)c1ccc2nccn2c1)[C@H]1CCCO1 | 2,110,713,332 | RSGSSALKCNRGMS-QKCSRTOESA-N | 260.341 | 1.654 | 0 | 10 | CDAE | null | C[C@@H]([C@H](NN)c1ccc2nccn2c1)[C@H]1CCCO1 | true | CCC(C1CCC2CCCC2C1)C(C)C1CCCC1 | c1cn2cc(CCC3CCCO3)ccc2n1 | 260.341 | 73.3941 | 1.6538 | 5 | 2 |
CC[C@@H]1CN(C)CCCN1Cc1cnn2c1NCC2 | 2,088,819,744 | MALUTJFDZPEXAS-CYBMUJFWSA-N | 263.389 | 1.225 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C)CCCN1Cc1cnn2c1NCC2 | true | CCC1CC(C)CCCC1CC1CCC2CCCC21 | c1nn2c(c1CN1CCCNCC1)NCC2 | 263.389 | 77.3197 | 1.2247 | 5 | 1 |
CCCS[C@H]1CCN([C@@](C)(C(=O)O)C(C)(C)N)C1 | 2,326,137,130 | ASMIARLDOGCTQG-GWCFXTLKSA-N | 274.43 | 1.785 | 0 | 10 | CDAE | null | CCCS[C@H]1CCN([C@@](C)(C(=O)O)C(C)(C)N)C1 | true | CCCCC1CCC(C(C)(C(C)C)C(C)(C)C)C1 | C1CCNC1 | 274.43 | 77.0342 | 1.7845 | 4 | 2 |
O=S(=O)(CC1CC1)N1C[C@H](O)C[C@H]1c1ccccc1 | 334,898,018 | YEMGTDOSZHYSSW-KGLIPLIRSA-N | 281.377 | 1.534 | 0 | 10 | CDAE | null | O=S(=O)(CC1CC1)N1C[C@H](O)C[C@H]1c1ccccc1 | true | CC1CC(C2CCCCC2)C(C(C)(C)CC2CC2)C1 | O=S(=O)(CC1CC1)N1CCCC1c1ccccc1 | 281.377 | 73.0236 | 1.5341 | 3 | 1 |
COC[C@@]1(C(=O)O)CCCCN1c1ncc(C)s1 | 2,033,039,349 | WZUGPWVIJPVMOC-GFCCVEGCSA-N | 270.354 | 1.912 | 0 | 10 | CDAE | null | COC[C@@]1(C(=O)O)CCCCN1c1ncc(C)s1 | true | CCCC1(C(C)C)CCCCC1C1CCC(C)C1 | c1csc(N2CCCCC2)n1 | 270.354 | 70.2908 | 1.91162 | 5 | 1 |
Cc1nc(=N)[nH]cc1CN1CC[C@@H](COC(C)C)C1 | 2,102,838,658 | RYRUNQHCHNXHCG-GFCCVEGCSA-N | 264.373 | 1.444 | 0 | 10 | CDAE | null | Cc1nc(=N)[nH]cc1CN1CC[C@@H](COC(C)C)C1 | true | CC(C)CCC1CCC(CC2CCC(C)CC2C)C1 | N=c1ncc(CN2CCCC2)c[nH]1 | 264.373 | 73.6514 | 1.44449 | 4 | 2 |
O=C(NCCN(C(=O)c1ccc[nH]1)C1CC1)c1cc[nH]c1 | 1,415,859,914 | ZUFSWSGBVKWQRF-UHFFFAOYSA-N | 286.335 | 1.377 | 0 | 10 | CDAE | null | O=C(NCCN(C(=O)c1ccc[nH]1)C1CC1)c1cc[nH]c1 | true | CC(CCCC(C1CC1)C(C)C1CCCC1)C1CCCC1 | O=C(NCCN(C(=O)c1ccc[nH]1)C1CC1)c1cc[nH]c1 | 286.335 | 77.9771 | 1.3774 | 2 | 3 |
CC(C)(C)C[C@@H]1CCN(C(=O)[C@@H](N)Cc2ncns2)C1 | 2,172,312,009 | XFTNFOJRSBDOAL-QWRGUYRKSA-N | 296.44 | 1.693 | 0 | 10 | CDAE | null | CC(C)(C)C[C@@H]1CCN(C(=O)[C@@H](N)Cc2ncns2)C1 | true | CC(CC1CCCC1)C(C)C1CCC(CC(C)(C)C)C1 | O=C(CCc1ncns1)N1CCCC1 | 296.44 | 80.3474 | 1.6926 | 5 | 1 |
CC1(C)CC[C@@H](N)[C@@H](OCCCN2CCCC2=O)C1 | 2,113,474,455 | BOFUJDMURJPWHA-OLZOCXBDSA-N | 268.401 | 1.922 | 0 | 10 | CDAE | null | CC1(C)CC[C@@H](N)[C@@H](OCCCN2CCCC2=O)C1 | true | CC1CCCC1CCCCC1CC(C)(C)CCC1C | O=C1CCCN1CCCOC1CCCCC1 | 268.401 | 75.7784 | 1.9215 | 3 | 1 |
CN[C@@H]1C[C@H](C)N(C(=O)c2ncnc(C)c2C)C[C@@H]1C | 2,206,408,728 | LOHWVINMJQMJLL-OUJBWJOFSA-N | 276.384 | 1.552 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@H](C)N(C(=O)c2ncnc(C)c2C)C[C@@H]1C | true | CCC1CC(C)C(C(C)C2CCCC(C)C2C)CC1C | O=C(c1ccncn1)N1CCCCC1 | 276.384 | 78.6332 | 1.55194 | 4 | 1 |
O[C@H]1CCC12CCN(c1nc(F)ncc1F)CC2 | 2,067,253,773 | GFZMMWQXEYFILC-VIFPVBQESA-N | 255.268 | 1.496 | 0 | 10 | CDAE | null | O[C@H]1CCC12CCN(c1nc(F)ncc1F)CC2 | true | CC1CCC(C)C(C2CCC3(CC2)CCC3C)C1 | c1cc(N2CCC3(CCC3)CC2)ncn1 | 255.268 | 61.0688 | 1.4961 | 4 | 1 |
CCCNCC[C@H](C)N(C)C[C@@H]1CO[C@@H]2COC[C@@H]21 | 2,101,852,364 | HMQQMEPBRQZKIX-GBJTYRQASA-N | 270.417 | 1.358 | 0 | 10 | CDAE | null | CCCNCC[C@H](C)N(C)C[C@@H]1CO[C@@H]2COC[C@H]12 | false | CCCCCCC(C)C(C)CC1CCC2CCCC21 | C1CC2COCC2O1 | 270.417 | 77.4087 | 1.3578 | 4 | 1 |
Cc1conc1CNC(=O)[C@@]12C[C@@H]1[C@H]1CC[C@H](C2)N1 | 2,105,081,313 | WFYCEPKAIZPQTE-BIAAXOCRSA-N | 261.325 | 1.13 | 0 | 10 | CDAE | null | Cc1conc1CNC(=O)[C@]12C[C@H]3CC[C@@H](N3)[C@H]1C2 | false | CC1CCCC1CCC(C)C12CC3CCC(C3)C1C2 | O=C(NCc1ccon1)C12CC3CCC(N3)C1C2 | 261.325 | 68.1894 | 1.12982 | 4 | 2 |
COc1cc(N)cc(N2CC[C@H]3CN(C)CC[C@@H]32)c1 | 2,114,496,800 | VHRQBFOEAKEAHK-NHYWBVRUSA-N | 261.369 | 1.808 | 0 | 10 | CDAE | null | COc1cc(N)cc(N2CC[C@H]3CN(C)CC[C@@H]32)c1 | true | CCC1CC(C)CC(C2CCC3CC(C)CCC32)C1 | c1ccc(N2CCC3CNCCC32)cc1 | 261.369 | 78.7614 | 1.8078 | 4 | 1 |
CCc1cnc(CN[C@H]2CCN(C(=O)[C@@H](C)COC)C2)o1 | 1,419,952,619 | JYGMFHIVLAVNFF-RYUDHWBXSA-N | 295.383 | 1.21 | 0 | 10 | CDAE | null | CCc1cnc(CN[C@H]2CCN(C(=O)[C@@H](C)COC)C2)o1 | true | CCCC(C)C(C)C1CCC(CCC2CCC(CC)C2)C1 | c1coc(CNC2CCNC2)n1 | 295.383 | 78.7457 | 1.21 | 5 | 1 |
COCC[C@H](N)[C@@H](O)Cc1ccc(C)cc1Cl | 696,349,563 | NNUNQPZNPAQJEO-STQMWFEESA-N | 257.761 | 1.916 | 0 | 10 | CDAE | null | COCC[C@H](N)[C@@H](O)Cc1ccc(C)cc1Cl | true | CCCCC(C)C(C)CC1CCC(C)CC1C | c1ccccc1 | 257.761 | 70.3682 | 1.91562 | 3 | 2 |
O=C(NC[C@@H](O)c1ccc(O)cc1)[C@@H]1CC1(F)F | 1,912,651,241 | BQNWAPQDPLZZJY-VHSXEESVSA-N | 257.236 | 1.197 | 0 | 10 | CDAE | null | O=C(NC[C@@H](O)c1ccc(O)cc1)[C@@H]1CC1(F)F | true | CC1CCC(C(C)CCC(C)C2CC2(C)C)CC1 | O=C(NCCc1ccccc1)C1CC1 | 257.236 | 59.1303 | 1.197 | 3 | 3 |
NC(=O)[C@H]1CCCN(C[C@@H](O)c2cccc(F)c2)C1 | 2,113,328,261 | QJVJQEDKPSJCMZ-WCQYABFASA-N | 266.316 | 1.056 | 0 | 10 | CDAE | null | NC(=O)[C@H]1CCCN(C[C@@H](O)c2cccc(F)c2)C1 | true | CC1CCCC(C(C)CC2CCCC(C(C)C)C2)C1 | c1ccc(CCN2CCCCC2)cc1 | 266.316 | 69.7182 | 1.0564 | 3 | 2 |
CCNCc1ccc(N2CCO[C@@]3(CCOC3)C2)nc1 | 2,168,204,434 | UUBRETMIZHRICN-HNNXBMFYSA-N | 277.368 | 1.187 | 0 | 10 | CDAE | null | CCNCc1ccc(N2CCO[C@@]3(CCOC3)C2)nc1 | true | CCCCC1CCC(C2CCCC3(CCCC3)C2)CC1 | c1ccc(N2CCOC3(CCOC3)C2)nc1 | 277.368 | 77.9497 | 1.1868 | 5 | 1 |
CCN(CCNC(=O)c1cncc(OC)n1)CCC(C)C | 1,437,624,718 | HHRAVPSAVVXNSI-UHFFFAOYSA-N | 294.399 | 1.583 | 0 | 10 | CDAE | null | CCN(CCNC(=O)c1cncc(OC)n1)CCC(C)C | true | CCC(CCCC(C)C1CCCC(CC)C1)CCC(C)C | c1cnccn1 | 294.399 | 82.4862 | 1.583 | 5 | 1 |
CCCN[C@H]1C[C@@H](C(C)C)N(C(=O)[C@@H]2CCCO2)C1 | 2,088,871,248 | MUVGDYCBQYPCFR-IHRRRGAJSA-N | 268.401 | 1.791 | 0 | 10 | CDAE | null | CCCN[C@H]1C[C@@H](C(C)C)N(C(=O)[C@@H]2CCCO2)C1 | true | CCCCC1CC(C(C)C)C(C(C)C2CCCC2)C1 | O=C(C1CCCO1)N1CCCC1 | 268.401 | 76.0117 | 1.7905 | 3 | 1 |
C[C@@]1(CNC(=O)[C@@H]2CC[C@@H]2C(=O)O)CCOC2(CCC2)C1 | 887,321,900 | CEXVLMJLGSTROI-TYNCELHUSA-N | 295.379 | 1.953 | 0 | 10 | CDAE | null | C[C@@]1(CNC(=O)[C@@H]2CC[C@@H]2C(=O)O)CCOC2(CCC2)C1 | true | CC(C)C1CCC1C(C)CCC1(C)CCCC2(CCC2)C1 | O=C(NCC1CCOC2(CCC2)C1)C1CCC1 | 295.379 | 76.7345 | 1.9528 | 3 | 2 |
CCNc1cncnc1C(=O)N(C)[C@H]1CC[C@@H]2C[C@H]12 | 2,334,847,171 | AYZBBLFDBLKZKZ-SCVCMEIPSA-N | 260.341 | 1.779 | 0 | 10 | CDAE | null | CCNc1cncnc1C(=O)N(C)[C@H]1CC[C@@H]2C[C@@H]21 | false | CCCC1CCCCC1C(C)C(C)C1CCC2CC21 | O=C(NC1CCC2CC21)c1ccncn1 | 260.341 | 72.9082 | 1.7789 | 4 | 1 |
CN(C(=O)N1CCSC[C@H]1C(=O)O)c1ccc(O)cc1 | 234,216,601 | KCZKRGWVLNTCHG-NSHDSACASA-N | 296.348 | 1.45 | 0 | 10 | CDAE | null | CN(C(=O)N1CCSC[C@H]1C(=O)O)c1ccc(O)cc1 | true | CC1CCC(C(C)C(C)C2CCCCC2C(C)C)CC1 | O=C(Nc1ccccc1)N1CCSCC1 | 296.348 | 77.3606 | 1.4504 | 4 | 2 |
C[C@@H](O)COCc1cn(-c2ccc(Cl)cc2)nn1 | 2,263,814,291 | WMRKOAMBPAQCTN-SECBINFHSA-N | 267.716 | 1.818 | 0 | 10 | CDAE | null | C[C@@H](O)COCc1cn(-c2ccc(Cl)cc2)nn1 | true | CC(C)CCCC1CCC(C2CCC(C)CC2)C1 | c1ccc(-n2ccnn2)cc1 | 267.716 | 67.7058 | 1.8181 | 5 | 1 |
CN[C@@H](C)C[C@@H](C)CNC(=O)c1nc(C)ccc1F | 2,265,136,643 | HAGIWWYNVSAJAM-KOLCDFICSA-N | 267.348 | 1.893 | 0 | 10 | CDAE | null | CN[C@@H](C)C[C@@H](C)CNC(=O)c1nc(C)ccc1F | true | CCC(C)CC(C)CCC(C)C1CC(C)CCC1C | c1ccncc1 | 267.348 | 73.5679 | 1.89302 | 3 | 2 |
CCN(C(=O)CN1C[C@@H]2C(N)[C@H]2C1)c1ccccc1C | 2,164,055,439 | TWICUFBKEDCIEH-STQMWFEESA-N | 273.38 | 1.237 | 0 | 10 | CDAE | null | CCN(C(=O)CN1C[C@@H]2C(N)[C@H]2C1)c1ccccc1C | true | CCC(C(C)CC1CC2C(C)C2C1)C1CCCCC1C | O=C(CN1CC2CC2C1)Nc1ccccc1 | 273.38 | 80.6014 | 1.23682 | 3 | 1 |
OC1CCC2(CCCN2CC2[C@@H]3CNC[C@@H]23)CC1 | 2,082,308,660 | HHYGUEKCHCGJPN-DNCHLWJUSA-N | 250.386 | 1.221 | 0 | 10 | CDAE | null | OC1CCC2(CCCN2CC2[C@@H]3CNC[C@@H]23)CC1 | true | CC1CCC2(CCCC2CC2C3CCCC32)CC1 | C1CCC2(CC1)CCCN2CC1C2CNCC21 | 250.386 | 71.3525 | 1.2213 | 3 | 2 |
CCOCC1CN([C@]2(CN)CO[C@H](C(C)C)C2)C1 | 2,047,187,119 | HJKPVDFLIKBIMY-UONOGXRCSA-N | 256.39 | 1.097 | 0 | 10 | CDAE | null | CCOCC1CN([C@]2(CN)CO[C@H](C(C)C)C2)C1 | true | CCCCC1CC(C2(CC)CCC(C(C)C)C2)C1 | C1CN(C2CCOC2)C1 | 256.39 | 72.5364 | 1.0971 | 4 | 1 |
CCOCCC(=O)N[C@H](C)C1CN(C(=O)C(C)C)C1 | 1,734,871,331 | DBBQUAQXSSZVFY-LLVKDONJSA-N | 270.373 | 1.032 | 0 | 10 | CDAE | null | CCOCCC(=O)N[C@H](C)C1CN(C(=O)C(C)C)C1 | true | CCCCCC(C)CC(C)C1CC(C(C)C(C)C)C1 | C1CNC1 | 270.373 | 73.6227 | 1.0321 | 3 | 1 |
Cc1ccc(C(=O)N2C[C@H]3CC[C@@H](O)[C@H]3C2)c(F)c1 | 1,596,106,782 | DJDBGQNGZWWPLL-SCDSUCTJSA-N | 263.312 | 1.977 | 0 | 10 | CDAE | null | Cc1ccc(C(=O)N2C[C@H]3CC[C@@H](O)[C@H]3C2)c(F)c1 | true | CC1CCC(C(C)C2CC3CCC(C)C3C2)C(C)C1 | O=C(c1ccccc1)N1CC2CCCC2C1 | 263.312 | 69.2613 | 1.97702 | 2 | 1 |
COC[C@@H]1C[C@@H](O)[C@H](N2C[C@H](O)CC23CCCC3)C1 | 2,232,274,363 | VPZQMOUCRXMWIY-REWJHTLYSA-N | 269.385 | 1.152 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H](O)[C@H](N2C[C@H](O)CC23CCCC3)C1 | true | CCCC1CC(C)C(C2CC(C)CC23CCCC3)C1 | C1CCC(N2CCCC23CCCC3)C1 | 269.385 | 72.9236 | 1.1517 | 4 | 2 |
O=C(C[C@H]1CCCOCC1)[C@@]1(O)CCC2(CNC2)C1 | 2,339,797,580 | XVJOHWCZBLCPGW-SWLSCSKDSA-N | 267.369 | 1.267 | 0 | 10 | CDAE | null | O=C(C[C@H]1CCCOCC1)[C@@]1(O)CCC2(CNC2)C1 | true | CC(CC1CCCCCC1)C1(C)CCC2(CCC2)C1 | O=C(CC1CCCOCC1)C1CCC2(CNC2)C1 | 267.369 | 71.8875 | 1.2669 | 4 | 2 |
O=C1NC[C@H](CNC(=O)[C@@H]2CC(F)(F)C23CCC3)O1 | 2,266,154,949 | BORFYFQQVBXFTN-YUMQZZPRSA-N | 274.267 | 1.037 | 0 | 10 | CDAE | null | O=C1NC[C@H](CNC(=O)[C@@H]2CC(F)(F)C23CCC3)O1 | true | CC1CCC(CCC(C)C2CC(C)(C)C23CCC3)C1 | O=C1NCC(CNC(=O)C2CCC23CCC3)O1 | 274.267 | 60.6194 | 1.0365 | 3 | 2 |
CC=CC=CC(=O)N1C[C@@]2(F)CCC[C@]2(CO)C1 | 2,056,569,300 | WPUSLTQRYBSSSN-KGLIPLIRSA-N | 253.317 | 1.832 | 0 | 10 | CDAE | null | CC=CC=CC(=O)N1C[C@@]2(F)CCC[C@]2(CO)C1 | true | CCCCCC(C)C1CC2(C)CCCC2(CC)C1 | C1CC2CNCC2C1 | 253.317 | 67.7428 | 1.8318 | 2 | 1 |
CN=c1ccc(C(=O)NC[C@@]23CCC[C@H]2CSC3)c[nH]1 | 2,201,971,698 | RXPWPDILEFKAFV-SWLSCSKDSA-N | 291.42 | 1.808 | 0 | 10 | CDAE | null | CN=c1ccc(C(=O)NC[C@@]23CCC[C@H]2CSC3)c[nH]1 | true | CCC1CCC(C(C)CCC23CCCC2CCC3)CC1 | N=c1ccc(C(=O)NCC23CCCC2CSC3)c[nH]1 | 291.42 | 81.7119 | 1.8083 | 3 | 2 |
CC(C)OC(=O)CN1CCN[C@@H](C)C[C@H]1C(F)(F)F | 2,121,767,705 | HPFKMVWDNGOECI-UWVGGRQHSA-N | 282.306 | 1.553 | 0 | 10 | CDAE | null | CC(C)OC(=O)CN1CCN[C@@H](C)C[C@H]1C(F)(F)F | true | CC(C)CC(C)CC1CCCC(C)CC1C(C)(C)C | C1CNCCNC1 | 282.306 | 64.7257 | 1.5527 | 4 | 1 |
CO[C@H]1CCNC[C@]1(C[C@@]12C[C@@H](CO1)C2(C)C)C(=O)O | 2,288,949,849 | RDZCZJZSGXDRCX-LWWSYDQCSA-N | 283.368 | 1.271 | 0 | 10 | CDAE | null | CO[C@H]1CCNC[C@]1(C[C@@]12C[C@@H](CO1)C2(C)C)C(=O)O | true | CCC1CCCCC1(CC12CCC(C1)C2(C)C)C(C)C | C1CNCC(CC23CC(CO2)C3)C1 | 283.368 | 73.5405 | 1.2709 | 4 | 2 |
CN[C@]1(C(=O)OC)C[C@H](C)C[C@H](Sc2nnc(C)o2)C1 | 2,175,486,135 | CPRLYHLWPHUVKZ-DFAYQTQMSA-N | 299.396 | 1.79 | 0 | 10 | CDAE | null | CN[C@]1(C(=O)OC)C[C@H](C)C[C@H](Sc2nnc(C)o2)C1 | true | CCC(C)C1(CC)CC(C)CC(CC2CCC(C)C2)C1 | c1nnc(SC2CCCCC2)o1 | 299.396 | 75.5017 | 1.78992 | 7 | 1 |
Cc1ccc(CO)c(N2CCC(F)(F)[C@H](CO)C2)n1 | 688,777,711 | ZVPCTQNUYFUCLE-NSHDSACASA-N | 272.295 | 1.336 | 0 | 10 | CDAE | null | Cc1ccc(CO)c(N2CCC(F)(F)[C@H](CO)C2)n1 | true | CCC1CCC(C)CC1C1CCC(C)(C)C(CC)C1 | c1ccc(N2CCCCC2)nc1 | 272.295 | 67.2496 | 1.33622 | 4 | 2 |
COc1ccc(CCN[C@H]2COC[C@@H]2OC)cc1OC | 2,146,748,281 | UQEONXXUEMAPTL-WFASDCNBSA-N | 281.352 | 1.25 | 0 | 10 | CDAE | null | COc1ccc(CCN[C@H]2COC[C@@H]2OC)cc1OC | true | CCC1CCCC1CCCC1CCC(CC)C(CC)C1 | c1ccc(CCNC2CCOC2)cc1 | 281.352 | 76.6567 | 1.2497 | 5 | 1 |
CN1CC[C@H]2CC[C@@H](C1)N2CC(F)(F)[C@@H]1CCNC1 | 2,127,682,297 | XBLNDBHOHIPCSQ-UPJWGTAASA-N | 273.371 | 1.4 | 0 | 10 | CDAE | null | CN1CC[C@H]2CC[C@@H](C1)N2CC(F)(F)[C@@H]1CCNC1 | true | CC1CCC2CCC(C1)C2CC(C)(C)C1CCCC1 | C1CC(CCN2C3CCNCC2CC3)CN1 | 273.371 | 71.5537 | 1.3997 | 3 | 1 |
CCCOc1cnn(C[C@](CC)(NC(C)C)C(N)=O)c1 | 2,207,861,443 | DCVUTVNDLOKUAJ-AWEZNQCLSA-N | 282.388 | 1.304 | 0 | 10 | CDAE | null | CCCOc1cnn(C[C@](CC)(NC(C)C)C(N)=O)c1 | true | CCCCC1CCC(CC(CC)(CC(C)C)C(C)C)C1 | c1cn[nH]c1 | 282.388 | 78.5011 | 1.304 | 5 | 2 |
C[C@H]1C[C@@H](C)N(C2[C@H]3CCC[C@H]2COC3)CCN1 | 2,050,047,982 | YYHZCYDWDDZPKD-CRWXNKLISA-N | 252.402 | 1.874 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)NCCN1C1[C@H]2CCC[C@H]1COC2 | false | CC1CCCC(C2C3CCCC2CCC3)C(C)C1 | C1CC2COCC(C1)C2N1CCCNCC1 | 252.402 | 73.6877 | 1.8738 | 3 | 1 |
CCO[C@H](CNC(=O)N[C@@H](C(=O)O)C1CC1)C(F)(F)F | 2,203,830,825 | XDDJNZFQITTYAV-HTQZYQBOSA-N | 298.261 | 1.116 | 0 | 10 | CDAE | null | CCO[C@H](CNC(=O)N[C@@H](C(=O)O)C1CC1)C(F)(F)F | true | CCCC(CCC(C)CC(C(C)C)C1CC1)C(C)(C)C | C1CC1 | 298.261 | 62.1512 | 1.1162 | 3 | 3 |
C[C@]1(CO)C=CCCN1CC1C[C@@H]2CC[C@H](C1)O2 | 2,253,532,643 | HKMNDLRBPCWQRI-JALIKCBVSA-N | 251.37 | 1.957 | 0 | 10 | CDAE | null | C[C@]1(CO)C=CCCN1CC1C[C@H]2CC[C@@H](C1)O2 | false | CCC1(C)CCCCC1CC1CC2CCC(C2)C1 | C1=CCN(CC2CC3CCC(C2)O3)CC1 | 251.37 | 71.4398 | 1.9569 | 3 | 1 |
CS[C@H]1CC[C@]1(C(=O)O)N1C[C@@H]2CC[C@H](C1)O2 | 2,307,876,034 | XEQCWAWPMFOTTI-WYFGTUCQSA-N | 257.355 | 1.198 | 0 | 10 | CDAE | null | CS[C@H]1CC[C@]1(C(=O)O)N1C[C@H]2CC[C@@H](C1)O2 | false | CCC1CCC1(C(C)C)C1CC2CCC(C2)C1 | C1CC(N2CC3CCC(C2)O3)C1 | 257.355 | 66.3718 | 1.1984 | 4 | 1 |
CCO[C@H](CN=c1[nH]c(C)ncc1CNC)C(F)(F)F | 2,203,817,190 | RWMCNCZLYBLNFS-SNVBAGLBSA-N | 292.305 | 1.306 | 0 | 10 | CDAE | null | CCO[C@H](CN=c1[nH]c(C)ncc1CNC)C(F)(F)F | true | CCCC1CCC(C)CC1CCC(CCC)C(C)(C)C | N=c1ccnc[nH]1 | 292.305 | 67.9874 | 1.30562 | 4 | 2 |
Cc1c(F)cccc1CN1C[C@@H](O)CC[C@H]1C(=O)O | 2,264,535,131 | WVNAOUJQCFKIHF-AAEUAGOBSA-N | 267.3 | 1.544 | 0 | 10 | CDAE | null | Cc1c(F)cccc1CN1C[C@@H](O)CC[C@H]1C(=O)O | true | CC1CCC(C(C)C)C(CC2CCCC(C)C2C)C1 | c1ccc(CN2CCCCC2)cc1 | 267.3 | 68.2116 | 1.54402 | 3 | 2 |
NCC1CC(C(=O)N[C@]23CCC[C@H]2CSC3)C1 | 1,911,079,934 | JGTNLHHFHJSFFK-GVAFYICXSA-N | 254.399 | 1.373 | 0 | 10 | CDAE | null | NCC1CC(C(=O)N[C@]23CCC[C@H]2CSC3)C1 | true | CCC1CC(C(C)CC23CCCC2CCC3)C1 | O=C(NC12CCCC1CSC2)C1CCC1 | 254.399 | 70.8081 | 1.3732 | 3 | 2 |
CN(CCc1ccncc1)[C@H](CN)[C@@H]1CC2CC1C2 | 2,341,481,284 | DZQBKIBULYDEHU-QDIHITRGSA-N | 259.397 | 1.929 | 0 | 10 | CDAE | null | CN(CCc1ccncc1)[C@H](CN)[C@@H]1CC2CC1C2 | true | CCC(C(C)CCC1CCCCC1)C1CC2CC1C2 | c1cc(CCNCC2CC3CC2C3)ccn1 | 259.397 | 77.7344 | 1.9293 | 3 | 1 |
Nc1cncc(Br)c1N1CCN[C@@H]2CCC[C@@H]21 | 2,302,829,452 | BRKFJNQOEXJUSA-MNOVXSKESA-N | 297.2 | 1.757 | 0 | 10 | CDAE | null | Nc1cncc(Br)c1N1CCN[C@@H]2CCC[C@@H]21 | true | CC1CCCC(C)C1C1CCCC2CCCC21 | c1cc(N2CCNC3CCCC32)ccn1 | 297.2 | 73.1251 | 1.757 | 4 | 2 |
CC(C)C(=O)N1CCC[C@H]1C(=O)OCCc1cnccn1 | 194,230,699 | DQKBTLACLVFGLI-ZDUSSCGKSA-N | 291.351 | 1.209 | 0 | 10 | CDAE | null | CC(C)C(=O)N1CCC[C@H]1C(=O)OCCc1cnccn1 | true | CC(C)C(C)C1CCCC1C(C)CCCC1CCCCC1 | O=C(OCCc1cnccn1)C1CCCN1 | 291.351 | 76.268 | 1.2093 | 5 | 0 |
C[C@@H](N)C(C)(C)CC(=O)N[C@H]1CCn2nccc2C1 | 2,129,131,996 | JFRGZSRVFKEFSM-MNOVXSKESA-N | 264.373 | 1.078 | 0 | 10 | CDAE | null | C[C@@H](N)C(C)(C)CC(=O)N[C@H]1CCn2nccc2C1 | true | CC(CC1CCC2CCCC2C1)CC(C)(C)C(C)C | c1cc2n(n1)CCCC2 | 264.373 | 74.5261 | 1.0776 | 4 | 2 |
CC[C@H](C)[C@H](N)CC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 | 1,970,353,569 | WWHKPVFFJZTJSP-TTZDDIAXSA-N | 282.428 | 1.904 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](N)CC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 | true | CCC(C)C(C)CC(C)C1CCC2(C)CCCCC2C1 | C1CCC2CNCCC2C1 | 282.428 | 80.1522 | 1.9035 | 3 | 2 |
CO[C@@H]1C[C@@H]2C[C@](CN)(N3CCP(C)(=O)CC3)[C@@H]2C1 | 2,133,959,990 | CCUMYGWMMNMDLV-AAVRWANBSA-N | 286.356 | 1.437 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@](CN)(N3CCP(C)(=O)CC3)[C@@H]2C1 | true | CCC1CC2CC(CC)(C3CCC(C)(C)CC3)C2C1 | O=[PH]1CCN(C2CC3CCCC32)CC1 | 286.356 | 78.2509 | 1.4373 | 4 | 1 |
CC[C@]1(C(=O)O)C[C@H]1C(=O)N[C@H]1CC12CC(OC)C2 | 2,132,827,066 | CVXRBRUPVKCLBN-YCPNJDCTSA-N | 267.325 | 1.171 | 0 | 10 | CDAE | null | CC[C@]1(C(=O)O)C[C@H]1C(=O)N[C@H]1CC12CC(OC)C2 | true | CCC1CC2(C1)CC2CC(C)C1CC1(CC)C(C)C | O=C(NC1CC12CCC2)C1CC1 | 267.325 | 67.4785 | 1.171 | 3 | 2 |
COC[C@]1(C(=O)O)CN([C@@H]2CC[C@H](C)C[C@H]2C)CCO1 | 711,559,446 | LWSVILLKRSUIFB-JLNYLFASSA-N | 285.384 | 1.613 | 0 | 10 | CDAE | null | COC[C@]1(C(=O)O)CN([C@@H]2CC[C@H](C)C[C@H]2C)CCO1 | true | CCCC1(C(C)C)CCCC(C2CCC(C)CC2C)C1 | C1CCC(N2CCOCC2)CC1 | 285.384 | 75.7348 | 1.6131 | 4 | 1 |
CS(=O)(=O)[C@@H]1CC[C@@](CN)(N2CC[C@@H]3CC[C@H]2C3)C1 | 2,336,474,637 | ZBYIWOCRBNPJAI-IGQOVBAYSA-N | 286.441 | 1.155 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@@H]1CC[C@@](CN)(N2CC[C@@H]3CC[C@H]2C3)C1 | true | CCC1(C2CCC3CCC2C3)CCC(C(C)(C)C)C1 | C1CCC(N2CCC3CCC2C3)C1 | 286.441 | 76.7202 | 1.1554 | 4 | 1 |
COCCc1noc(COc2ccc(F)cc2C(N)=O)n1 | 530,123,047 | SZEFCEDKDVUXFU-UHFFFAOYSA-N | 295.27 | 1.076 | 0 | 10 | CDAE | null | COCCc1noc(COc2ccc(F)cc2C(N)=O)n1 | true | CCCCC1CCC(CCC2CCC(C)CC2C(C)C)C1 | c1ccc(OCc2ncno2)cc1 | 295.27 | 69.1279 | 1.0755 | 6 | 1 |
NC[C@@H]1c2ccccc2CCN1C(=O)NOC/C=C/Cl | 831,167,166 | XZTVWXJEUWRHLV-LPZVBRGNSA-N | 295.77 | 1.938 | 0 | 10 | CDAE | null | NC[C@@H]1c2ccccc2CCN1C(=O)NOC/C=C/Cl | true | CCC1C(C(C)CCCCCC)CCC2CCCCC21 | c1ccc2c(c1)CCNC2 | 295.77 | 78.1241 | 1.9382 | 3 | 2 |
O[C@H](c1cc(-n2ccnc2)ncn1)[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,101,926,787 | NQSPCIACTHVTEB-OXIWPEFWSA-N | 256.309 | 1.742 | 0 | 10 | CDAE | null | O[C@H](c1cc(-n2ccnc2)ncn1)[C@H]1C[C@H]2C[C@H]2C1 | false | CC(C1CCCC(C2CCCC2)C1)C1CC2CC2C1 | c1cn(-c2cc(CC3CC4CC4C3)ncn2)cn1 | 256.309 | 68.4348 | 1.7418 | 5 | 1 |
CO[C@H]1CCC[C@@](CN)([C@@H]2CCC(F)(F)[C@H]2O)C1 | 2,310,432,109 | GOUABDDUMWVXTG-WHOHXGKFSA-N | 263.328 | 1.927 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@@](CN)([C@@H]2CCC(F)(F)[C@H]2O)C1 | true | CCC1CCCC(CC)(C2CCC(C)(C)C2C)C1 | C1CCC(C2CCCC2)CC1 | 263.328 | 64.4302 | 1.9267 | 3 | 2 |
COc1ncc(F)c([C@H](N)C23CC(CCO2)C3)n1 | 2,255,413,092 | UBDBRNARTSTPOF-HLIOBJQSSA-N | 253.277 | 1.193 | 0 | 10 | CDAE | null | COc1ncc(F)c([C@H](N)C23CC(CCO2)C3)n1 | true | CCC1CCC(C)C(C(C)C23CCCC(C2)C3)C1 | c1cc(CC23CC(CCO2)C3)ncn1 | 253.277 | 61.4944 | 1.1932 | 5 | 1 |
C[C@]1(C(=O)O)CCN([C@H]2CCCNCCC2(F)F)C1 | 1,891,312,610 | RQCQDCFDQVXOEP-JQWIXIFHSA-N | 276.327 | 1.56 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)CCN([C@H]2CCCNCCC2(F)F)C1 | true | CC(C)C1(C)CCC(C2CCCCCCC2(C)C)C1 | C1CNCCCC(N2CCCC2)C1 | 276.327 | 67.3885 | 1.5604 | 3 | 2 |
Cc1nccc([C@H](NN)c2ncnc(C)c2C)c1C | 2,141,499,342 | DGYQNEFNJMXOTD-AWEZNQCLSA-N | 257.341 | 1.658 | 0 | 10 | CDAE | null | Cc1nccc([C@H](NN)c2ncnc(C)c2C)c1C | true | CCC(C1CCCC(C)C1C)C1CCCC(C)C1C | c1cc(Cc2ccncn2)ccn1 | 257.341 | 74.3831 | 1.65798 | 5 | 2 |
CN(C[C@H]1C[C@H]2CC[C@H]1O2)[C@]1(CN)CCSC1 | 2,002,685,026 | RGEYLUREBOSTMG-LPWJVIDDSA-N | 256.415 | 1.32 | 0 | 10 | CDAE | null | CN(C[C@H]1C[C@H]2CC[C@H]1O2)[C@]1(CN)CCSC1 | true | CCC1(C(C)CC2CC3CCC2C3)CCCC1 | C1CC(NCC2CC3CCC2O3)CS1 | 256.415 | 72.3594 | 1.3201 | 4 | 1 |
CC[C@]1(C)CN([C@H]2CCS(=O)(=O)[C@@H](C)C2)CCN1 | 2,027,421,134 | WRYLUBUFRDHDBO-RWMBFGLXSA-N | 274.43 | 1.026 | 0 | 10 | CDAE | null | CC[C@]1(C)CN([C@H]2CCS(=O)(=O)[C@@H](C)C2)CCN1 | true | CCC1(C)CCCC(C2CCC(C)(C)C(C)C2)C1 | O=S1(=O)CCC(N2CCNCC2)CC1 | 274.43 | 74.5425 | 1.026 | 4 | 1 |
CC[C@@H]1CC[C@@H](NCc2c(OC)nsc2OC)CN1 | 2,102,235,623 | LMYPRKUAVAQKBV-NXEZZACHSA-N | 285.413 | 1.781 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H](NCc2c(OC)nsc2OC)CN1 | true | CCC1CCC(CCC2C(CC)CCC2CC)CC1 | c1nscc1CNC1CCCNC1 | 285.413 | 77.1614 | 1.7805 | 6 | 2 |
CNCc1cncc(CN(C)[C@@H]2CCN(C3CC3)C2)c1 | 2,160,030,672 | XAUFCHWKYYQXQF-MRXNPFEDSA-N | 274.412 | 1.47 | 0 | 10 | CDAE | null | CNCc1cncc(CN(C)[C@@H]2CCN(C3CC3)C2)c1 | true | CCCC1CCCC(CC(C)C2CCC(C3CC3)C2)C1 | c1cncc(CNC2CCN(C3CC3)C2)c1 | 274.412 | 81.4677 | 1.4695 | 4 | 1 |
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