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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN[C@@H](COC[C@H]1OCCOC1(C)C)C1CCC1 | 2,083,159,944 | VXLOXHNHXQAEOQ-QWHCGFSZSA-N | 257.374 | 1.585 | 0 | 10 | CDAE | null | CN[C@@H](COC[C@H]1OCCOC1(C)C)C1CCC1 | true | CCC(CCCC1CCCCC1(C)C)C1CCC1 | C1CC(CCOCC2COCCO2)C1 | 257.374 | 70.7787 | 1.5851 | 4 | 1 |
NC(=S)[C@@H]1CCN(c2ccn3nncc3c2)C2(CC2)C1 | 2,288,468,458 | CZKXZLCNYUTKNW-SNVBAGLBSA-N | 287.392 | 1.764 | 0 | 10 | CDAE | null | NC(=S)[C@@H]1CCN(c2ccn3nncc3c2)C2(CC2)C1 | true | CC(C)C1CCC(C2CCC3CCCC3C2)C2(CC2)C1 | c1cn2nncc2cc1N1CCCCC12CC2 | 287.392 | 81.8074 | 1.7644 | 5 | 1 |
C[C@H]1CCC[C@H](NCc2c(CN)cnn2C)CC1 | 719,211,989 | KPBVKJOPIFPXIH-AAEUAGOBSA-N | 250.39 | 1.937 | 0 | 10 | CDAE | null | C[C@H]1CCC[C@H](NCc2c(CN)cnn2C)CC1 | true | CCC1CCC(C)C1CCC1CCCC(C)CC1 | c1cc(CNC2CCCCCC2)[nH]n1 | 250.39 | 73.9761 | 1.9372 | 4 | 2 |
CSC[C@@](C)(NC[C@]1(O)CCCSC1)C(=O)O | 2,306,244,623 | BHTHHLMQFUWGDI-GHMZBOCLSA-N | 279.427 | 1.04 | 0 | 10 | CDAE | null | CSC[C@@](C)(NC[C@]1(O)CCCSC1)C(=O)O | true | CCCC(C)(CCC1(C)CCCCC1)C(C)C | C1CCSCC1 | 279.427 | 73.9343 | 1.0404 | 5 | 3 |
CC1(C)C[C@@H](C[C@@H](O)Cn2ccnn2)C(C)(C)O1 | 2,029,788,030 | NMZHNXWRZGSLNC-GHMZBOCLSA-N | 253.346 | 1.623 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](C[C@@H](O)Cn2ccnn2)C(C)(C)O1 | true | CC(CC1CCCC1)CC1CC(C)(C)CC1(C)C | c1cn(CCCC2CCOC2)nn1 | 253.346 | 67.9958 | 1.6228 | 5 | 1 |
CCO[C@@]1(C[S@](=N)(=O)Cc2nccc(C)n2)CCOC1 | 2,287,085,522 | XROIAXCDMABSMX-RNODOKPDSA-N | 299.396 | 1.527 | 0 | 10 | CDAE | null | CCO[C@@]1(C[S@](=N)(=O)Cc2nccc(C)n2)CCOC1 | true | CCCC1(CC(C)(C)CC2CCCC(C)C2)CCCC1 | N=S(=O)(Cc1ncccn1)CC1CCOC1 | 299.396 | 75.9951 | 1.52739 | 6 | 1 |
N[C@H](CC1CC1)C(=O)NC[C@@H]1[C@H]2CCC(F)(F)[C@H]21 | 2,051,270,488 | JQTWMLJRHSQBJX-GWOFURMSSA-N | 258.312 | 1.521 | 0 | 10 | CDAE | null | N[C@H](CC1CC1)C(=O)NC[C@@H]1[C@H]2CCC(F)(F)[C@H]21 | true | CC(CCC1C2CCC(C)(C)C12)C(C)CC1CC1 | O=C(CCC1CC1)NCC1C2CCCC21 | 258.312 | 62.9771 | 1.5213 | 2 | 2 |
CC(C)(OCCNC[C@@H](O)c1ccccc1)C(=N)NO | 2,167,708,716 | CVTWRHMXKNSEKA-GFCCVEGCSA-N | 281.356 | 1.061 | 0 | 10 | CDAE | null | CC(C)(OCCNC[C@@H](O)c1ccccc1)C(=N)NO | true | CCC(C)C(C)(C)CCCCCC(C)C1CCCCC1 | c1ccccc1 | 281.356 | 76.9514 | 1.06087 | 5 | 5 |
Cc1ccnc([C@]2(OCCN)CCCN(C(C)C)C2)n1 | 2,293,144,555 | IGNMMHMMSJEHMR-HNNXBMFYSA-N | 278.4 | 1.46 | 0 | 10 | CDAE | null | Cc1ccnc([C@]2(OCCN)CCCN(C(C)C)C2)n1 | true | CCCCC1(C2CCCC(C)C2)CCCC(C(C)C)C1 | c1cnc(C2CCCNC2)nc1 | 278.4 | 79.3964 | 1.45982 | 5 | 1 |
CCN[C@H](c1c(C)cnn1C)[C@@]1(O)C[C@H](OC)C1(C)C | 2,156,425,311 | JDXIZWWODQVXGT-LNSITVRQSA-N | 281.4 | 1.555 | 0 | 10 | CDAE | null | CCN[C@H](c1c(C)cnn1C)[C@@]1(O)C[C@H](OC)C1(C)C | true | CCCC(C1C(C)CCC1C)C1(C)CC(CC)C1(C)C | c1cc(CC2CCC2)[nH]n1 | 281.4 | 78.5075 | 1.55512 | 5 | 2 |
Cn1cc(NC[C@@]23CC[C@@H](C2)NC3)c(OC(F)F)n1 | 2,339,359,200 | YLMWVFXEBLNLEM-UFBFGSQYSA-N | 272.299 | 1.576 | 0 | 10 | CDAE | null | Cn1cc(NC[C@@]23CC[C@@H](C2)NC3)c(OC(F)F)n1 | true | CC(C)CC1CC(C)CC1CCC12CCC(CC1)C2 | c1n[nH]cc1NCC12CCC(C1)NC2 | 272.299 | 66.4044 | 1.5755 | 5 | 2 |
O=C(O)[C@]1(SC[C@H](O)CO)CCCC(F)(F)CC1 | 2,327,005,243 | JWONVWRLOMAPSA-SCZZXKLOSA-N | 284.324 | 1.496 | 0 | 10 | CDAE | null | O=C(O)[C@]1(SC[C@H](O)CO)CCCC(F)(F)CC1 | true | CCC(C)CCC1(C(C)C)CCCC(C)(C)CC1 | C1CCCCCC1 | 284.324 | 63.9494 | 1.4956 | 4 | 3 |
COC[C@H](CCCCNC[C@@H]1CC[C@@H]1OC)C(=O)O | 2,227,853,230 | BCVHJOXNDBNHPA-AVGNSLFASA-N | 273.373 | 1.519 | 0 | 10 | CDAE | null | COC[C@H](CCCCNC[C@@H]1CC[C@@H]1OC)C(=O)O | true | CCCC(CCCCCCC1CCC1CC)C(C)C | C1CCC1 | 273.373 | 73.2435 | 1.5185 | 4 | 2 |
O=C(O)C[C@@H]1COCCN(C[C@H]2C[C@@H]3CC[C@H]2C3)C1 | 2,334,279,916 | OZWLKVHZWCQESC-ZOBORPQBSA-N | 267.369 | 1.846 | 0 | 10 | CDAE | null | O=C(O)C[C@@H]1COCCN(C[C@H]2C[C@@H]3CC[C@H]2C3)C1 | true | CC(C)CC1CCCCC(CC2CC3CCC2C3)C1 | C1COCCN(CC2CC3CCC2C3)C1 | 267.369 | 71.9398 | 1.8457 | 3 | 1 |
COc1cc(COc2cc(CN)ncn2)cc(OC)c1 | 2,283,485,097 | AZMYSYLWASSHKB-UHFFFAOYSA-N | 275.308 | 1.532 | 0 | 10 | CDAE | null | COc1cc(COc2cc(CN)ncn2)cc(OC)c1 | true | CCC1CCCC(CCC2CC(CC)CC(CC)C2)C1 | c1ccc(COc2ccncn2)cc1 | 275.308 | 73.8014 | 1.5315 | 6 | 1 |
CCc1ncncc1NC(=O)c1nccnc1Cl | 2,058,467,292 | GMYNWOAGMDPITO-UHFFFAOYSA-N | 263.688 | 1.735 | 0 | 10 | CDAE | null | CCc1ncncc1NC(=O)c1nccnc1Cl | true | CCC1CCCCC1CC(C)C1CCCCC1C | O=C(Nc1cncnc1)c1cnccn1 | 263.688 | 66.4052 | 1.7347 | 5 | 1 |
C[C@](O)(C1CSC1)[C@@H](N)c1ccc2cccnc2n1 | 2,226,616,734 | PIRPNFSQFGZESS-JSGCOSHPSA-N | 275.377 | 1.744 | 0 | 10 | CDAE | null | C[C@](O)(C1CSC1)[C@@H](N)c1ccc2cccnc2n1 | true | CC(C1CCC2CCCCC2C1)C(C)(C)C1CCC1 | c1cnc2nc(CCC3CSC3)ccc2c1 | 275.377 | 77.9052 | 1.7436 | 5 | 2 |
CN(CCCS(=O)(=O)O)[C@@H]1CC[C@@]2(CCCOC2)C1 | 2,128,697,473 | VWYSQIJXPXIOLB-OLZOCXBDSA-N | 291.413 | 1.545 | 0 | 10 | CDAE | null | CN(CCCS(=O)(=O)O)[C@@H]1CC[C@@]2(CCCOC2)C1 | true | CC(CCCC(C)(C)C)C1CCC2(CCCCC2)C1 | C1CCC2(C1)CCCOC2 | 291.413 | 73.7876 | 1.5454 | 4 | 1 |
CCCN[C@H](CN1CCCN(C)CCC1)[C@@H]1CCOC1 | 2,152,574,515 | CGHWQQCDYYZGCI-HZPDHXFCSA-N | 283.46 | 1.419 | 0 | 10 | CDAE | null | CCCN[C@H](CN1CCCN(C)CCC1)[C@@H]1CCOC1 | true | CCCCC(CC1CCCC(C)CCC1)C1CCCC1 | C1CNCCCN(CCC2CCOC2)C1 | 283.46 | 84.1787 | 1.4187 | 4 | 1 |
Cn1cnc(NC(=O)N[C@@H]2[C@@H](C(=O)O)[C@@H]3CCC[C@@H]23)c1 | 2,355,356,061 | DSQXMDFLRPQWCA-HZQMYPQZSA-N | 278.312 | 1.041 | 0 | 10 | CDAE | null | Cn1cnc(NC(=O)N[C@H]2[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)c1 | false | CC1CCC(CC(C)CC2C3CCCC3C2C(C)C)C1 | O=C(Nc1c[nH]cn1)NC1CC2CCCC21 | 278.312 | 71.1072 | 1.0409 | 4 | 3 |
CC[C@@](O)(c1nc(C)cc(C(F)(F)F)n1)[C@H](C)N | 2,065,874,704 | OKCGGMWZRBSUKJ-XVKPBYJWSA-N | 263.263 | 1.749 | 0 | 10 | CDAE | null | CC[C@@](O)(c1nc(C)cc(C(F)(F)F)n1)[C@H](C)N | true | CCC(C)(C(C)C)C1CC(C)CC(C(C)(C)C)C1 | c1cncnc1 | 263.263 | 59.6082 | 1.74862 | 4 | 2 |
Cc1nccc(CN[C@]2(C(=O)O)CS[C@H](C)C2)n1 | 2,322,257,411 | QLWBIUPAHRYZQN-PELKAZGASA-N | 267.354 | 1.223 | 0 | 10 | CDAE | null | Cc1nccc(CN[C@]2(C(=O)O)CS[C@H](C)C2)n1 | true | CC1CCCC(CCC2(C(C)C)CCC(C)C2)C1 | c1cc(CNC2CCSC2)ncn1 | 267.354 | 70.5125 | 1.22342 | 5 | 2 |
CCCc1cc(N2CCn3ncnc3C2)nc(Cl)n1 | 865,682,417 | FOCANSMBSQWHDH-UHFFFAOYSA-N | 278.747 | 1.694 | 0 | 10 | CDAE | null | CCCc1cc(N2CCn3ncnc3C2)nc(Cl)n1 | true | CCCC1CC(C)CC(C2CCC3CCCC3C2)C1 | c1cc(N2CCn3ncnc3C2)ncn1 | 278.747 | 72.109 | 1.6942 | 6 | 0 |
Cc1ccc(CNC(=O)c2ccc(Cl)nn2)nc1 | 400,864,180 | ZTTJTQAESZDAGJ-UHFFFAOYSA-N | 262.7 | 1.763 | 0 | 10 | CDAE | null | Cc1ccc(CNC(=O)c2ccc(Cl)nn2)nc1 | true | CC1CCC(CCC(C)C2CCC(C)CC2)CC1 | O=C(NCc1ccccn1)c1cccnn1 | 262.7 | 67.1862 | 1.76342 | 4 | 1 |
CC[C@](C)([C@@H](NN)c1ncccn1)N1CCCCC1 | 2,101,745,901 | HEMZCHBAXHJWNO-GXTWGEPZSA-N | 263.389 | 1.636 | 0 | 10 | CDAE | null | CC[C@](C)([C@@H](NN)c1ncccn1)N1CCCCC1 | true | CCC(C1CCCCC1)C(C)(CC)C1CCCCC1 | c1cnc(CCN2CCCCC2)nc1 | 263.389 | 76.2161 | 1.6356 | 5 | 2 |
COC1(C(=O)NC[C@@H](C(=O)O)C2CCC2)CC(CF)C1 | 2,281,157,847 | VSSDSUPSEIGBKS-GOSTWBGLSA-N | 287.331 | 1.368 | 0 | 10 | CDAE | null | COC1(C(=O)NC[C@@H](C(=O)O)C2CCC2)CC(CF)C1 | true | CCC1CC(CC)(C(C)CCC(C(C)C)C2CCC2)C1 | O=C(NCCC1CCC1)C1CCC1 | 287.331 | 69.9155 | 1.3682 | 3 | 2 |
CCn1cc(N)cc1C(=O)N[C@H](CO)C(C)(C)C | 393,986,186 | LLEQNIQXYPOOMV-LLVKDONJSA-N | 253.346 | 1.227 | 0 | 10 | CDAE | null | CCn1cc(N)cc1C(=O)N[C@H](CO)C(C)(C)C | true | CCC1CC(C)CC1C(C)CC(CC)C(C)(C)C | c1cc[nH]c1 | 253.346 | 72.3134 | 1.227 | 4 | 3 |
CCC1(C)CC(CNC(=O)[C@H]2C[C@@H]3OCCN[C@@H]3C2)C1 | 2,199,857,112 | XGJPEHKRCDNECY-WBDXWENLSA-N | 280.412 | 1.696 | 0 | 10 | CDAE | null | CCC1(C)CC(CNC(=O)[C@H]2C[C@@H]3OCCN[C@@H]3C2)C1 | true | CCC1(C)CC(CCC(C)C2CC3CCCCC3C2)C1 | O=C(NCC1CCC1)C1CC2NCCOC2C1 | 280.412 | 78.3864 | 1.6959 | 3 | 2 |
CC(C)CCNC(=O)CN1CCC[C@H](OCC(F)F)C1 | 2,279,232,392 | SKIVSEZGUGVWLR-LBPRGKRZSA-N | 292.37 | 1.895 | 0 | 10 | CDAE | null | CC(C)CCNC(=O)CN1CCC[C@H](OCC(F)F)C1 | true | CC(C)CCCC(C)CC1CCCC(CCC(C)C)C1 | C1CCNCC1 | 292.37 | 73.8827 | 1.8948 | 3 | 1 |
CC1(CNC(=O)[C@H]2C[C@@H]3C[C@H](N)[C@@H]3C2)CCOCC1 | 2,296,786,177 | NOEUUKFVBOOVQX-XQHKEYJVSA-N | 266.385 | 1.293 | 0 | 10 | CDAE | null | CC1(CNC(=O)[C@H]2C[C@@H]3C[C@H](N)[C@@H]3C2)CCOCC1 | true | CC(CCC1(C)CCCCC1)C1CC2CC(C)C2C1 | O=C(NCC1CCOCC1)C1CC2CCC2C1 | 266.385 | 73.4661 | 1.2927 | 3 | 2 |
COC(C)(C)[C@H]1CCCN1C(=O)c1cc(F)cnc1N | 2,203,078,200 | LREQERNDFLOPQC-LLVKDONJSA-N | 281.331 | 1.833 | 0 | 10 | CDAE | null | COC(C)(C)[C@H]1CCCN1C(=O)c1cc(F)cnc1N | true | CCC(C)(C)C1CCCC1C(C)C1CC(C)CCC1C | O=C(c1cccnc1)N1CCCC1 | 281.331 | 73.7539 | 1.8325 | 4 | 1 |
CCOC(=O)c1nc(CN2CCC(C)(OC)CC2)no1 | 1,970,521,223 | WFSOLRDTBKOMJO-UHFFFAOYSA-N | 283.328 | 1.247 | 0 | 10 | CDAE | null | CCOC(=O)c1nc(CN2CCC(C)(OC)CC2)no1 | true | CCCC(C)C1CCC(CC2CCC(C)(CC)CC2)C1 | c1nc(CN2CCCCC2)no1 | 283.328 | 70.1795 | 1.2472 | 7 | 0 |
NC[C@H]1C[C@H]1CNS(=O)(=O)C1CCCCCC1 | 2,005,981,954 | LTFWQYYNDKQQPB-MNOVXSKESA-N | 260.403 | 1.223 | 0 | 10 | CDAE | null | NC[C@H]1C[C@H]1CNS(=O)(=O)C1CCCCCC1 | true | CCC1CC1CCC(C)(C)C1CCCCCC1 | O=S(=O)(NCC1CC1)C1CCCCCC1 | 260.403 | 69.0639 | 1.2234 | 3 | 2 |
CO[C@@]1(C(=O)O)CCCN([C@H]2CCCOCC2)C1 | 697,296,256 | LOJLONIVINUZGU-AAEUAGOBSA-N | 257.33 | 1.121 | 0 | 10 | CDAE | null | CO[C@@]1(C(=O)O)CCCN([C@H]2CCCOCC2)C1 | true | CCC1(C(C)C)CCCC(C2CCCCCC2)C1 | C1CCN(C2CCCOCC2)CC1 | 257.33 | 66.6408 | 1.1211 | 4 | 1 |
CCc1cc([C@]2(O)CCOCCC2(F)F)n(C)n1 | 2,072,261,362 | XRCBLIOFHGVUEX-LLVKDONJSA-N | 260.284 | 1.616 | 0 | 10 | CDAE | null | CCc1cc([C@]2(O)CCOCCC2(F)F)n(C)n1 | true | CCC1CC(C)C(C2(C)CCCCCC2(C)C)C1 | c1cc(C2CCCOCC2)[nH]n1 | 260.284 | 61.4828 | 1.6158 | 4 | 1 |
CCO[C@H]1CCCN(C(=O)Nc2cnc(N(C)C)nc2)C1 | 154,467,921 | LCTMJXYSWIWBDG-LBPRGKRZSA-N | 293.371 | 1.575 | 0 | 10 | CDAE | null | CCO[C@H]1CCCN(C(=O)Nc2cnc(N(C)C)nc2)C1 | true | CCCC1CCCC(C(C)CC2CCC(C(C)C)CC2)C1 | O=C(Nc1cncnc1)N1CCCCC1 | 293.371 | 81.5987 | 1.5754 | 5 | 1 |
CC[C@H](C)CN1CC(O)(CNC(=O)[C@@H](C)c2ccco2)C1 | 1,407,437,045 | VBTPNDHRPWCBNZ-STQMWFEESA-N | 294.395 | 1.592 | 0 | 10 | CDAE | null | CC[C@H](C)CN1CC(O)(CNC(=O)[C@@H](C)c2ccco2)C1 | true | CCC(C)CC1CC(C)(CCC(C)C(C)C2CCCC2)C1 | O=C(Cc1ccco1)NCC1CNC1 | 294.395 | 80.9775 | 1.5921 | 4 | 2 |
NC[C@H](C[C@H]1CCOC1)NC(=O)[C@H]1C(F)(F)C12CCC2 | 2,195,505,985 | SUFMYJPJTGAWDC-OUAUKWLOSA-N | 288.338 | 1.292 | 0 | 10 | CDAE | null | NC[C@H](C[C@H]1CCOC1)NC(=O)[C@H]1C(F)(F)C12CCC2 | true | CCC(CC1CCCC1)CC(C)C1C(C)(C)C12CCC2 | O=C(NCCC1CCOC1)C1CC12CCC2 | 288.338 | 69.2491 | 1.2919 | 3 | 2 |
CC(F)(F)c1cccc([C@@H](NN)[C@H]2CCOC2)n1 | 2,065,961,163 | PNIFUMAMMLKLMV-KWQFWETISA-N | 257.284 | 1.734 | 0 | 10 | CDAE | null | CC(F)(F)c1cccc([C@@H](NN)[C@H]2CCOC2)n1 | true | CCC(C1CCCC1)C1CCCC(C(C)(C)C)C1 | c1ccc(CC2CCOC2)nc1 | 257.284 | 62.7951 | 1.7342 | 4 | 2 |
CC[C@@H]1NCC[C@@]1(O)c1ccc(COC)cc1F | 2,261,130,485 | YBRKHNRXJFFCLC-UONOGXRCSA-N | 253.317 | 1.932 | 0 | 10 | CDAE | null | CC[C@@H]1NCC[C@@]1(O)c1ccc(COC)cc1F | true | CCCC1CCC(C2(C)CCCC2CC)C(C)C1 | c1ccc(C2CCNC2)cc1 | 253.317 | 67.7085 | 1.9316 | 3 | 2 |
COc1nc(O[C@@H]2[C@H]3CCCN[C@H]3C2(C)C)ncc1C | 2,176,368,197 | IKZMKRHLSWXTKF-QJPTWQEYSA-N | 277.368 | 1.949 | 0 | 10 | CDAE | null | COc1nc(O[C@@H]2[C@H]3CCCN[C@H]3C2(C)C)ncc1C | true | CCC1CC(CC2C3CCCCC3C2(C)C)CCC1C | c1cnc(OC2CC3NCCCC32)nc1 | 277.368 | 76.0327 | 1.94902 | 5 | 1 |
CC(C)(C)NC[C@@H]1CCCN1C(=O)[C@H]1CCCCO1 | 2,089,605,527 | AUTHESMTYUGDPY-QWHCGFSZSA-N | 268.401 | 1.935 | 0 | 10 | CDAE | null | CC(C)(C)NC[C@@H]1CCCN1C(=O)[C@H]1CCCCO1 | true | CC(C1CCCCC1)C1CCCC1CCC(C)(C)C | O=C(C1CCCCO1)N1CCCC1 | 268.401 | 76.0817 | 1.9346 | 3 | 1 |
CC(C)[C@@H]1C[C@@](O)([C@H](N)c2cnc(C3CC3)o2)CO1 | 2,092,097,040 | GKEDXSFNGWUBOO-SUHUHFCYSA-N | 266.341 | 1.728 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@@](O)([C@H](N)c2cnc(C3CC3)o2)CO1 | true | CC(C)C1CCC(C)(C(C)C2CCC(C3CC3)C2)C1 | c1nc(C2CC2)oc1CC1CCOC1 | 266.341 | 69.5512 | 1.7278 | 5 | 2 |
C[C@H]1OC2(C(=O)N3CC4CCC3(C(=O)O)CC4)CC1C2 | 2,193,086,446 | DIXOTIJLVOSZJB-ATWSICIWSA-N | 279.336 | 1.41 | 0 | 10 | CDAE | null | C[C@H]1OC2(C(=O)N3CC4CCC3(C(=O)O)CC4)CC1C2 | true | CC1CC2(C(C)C3CC4CCC3(C(C)C)CC4)CC1C2 | O=C(N1CC2CCC1CC2)C12CC(CO1)C2 | 279.336 | 70.0398 | 1.4097 | 3 | 1 |
C[C@H](N)[C@H](C)C(=O)N(C[C@H]1CCOC1)C(C)(C)C | 2,050,757,048 | WYFNNTBMNYGEEB-SDDRHHMPSA-N | 256.39 | 1.633 | 0 | 10 | CDAE | null | C[C@H](N)[C@H](C)C(=O)N(C[C@H]1CCOC1)C(C)(C)C | true | CC(C)C(C)C(C)C(CC1CCCC1)C(C)(C)C | C1CCOC1 | 256.39 | 73.2054 | 1.6333 | 3 | 1 |
CCn1nnc([C@H](N)c2ccc3c(c2)OC(F)(F)O3)n1 | 2,197,840,751 | LUQVONRQHJMKRY-SECBINFHSA-N | 283.238 | 1.063 | 0 | 10 | CDAE | null | CCn1nnc([C@H](N)c2ccc3c(c2)OC(F)(F)O3)n1 | true | CCC1CCC(C(C)C2CCC3CC(C)(C)CC3C2)C1 | c1cc2c(cc1Cc1nn[nH]n1)OCO2 | 283.238 | 62.1664 | 1.0626 | 7 | 1 |
Cc1coc(S(=O)(=O)N2CC[C@H](CC(=O)O)[C@@H]2C)c1 | 2,097,817,885 | FWGXASNOYYTBRN-VHSXEESVSA-N | 287.337 | 1.462 | 0 | 10 | CDAE | null | Cc1coc(S(=O)(=O)N2CC[C@H](CC(=O)O)[C@@H]2C)c1 | true | CC(C)CC1CCC(C(C)(C)C2CCC(C)C2)C1C | O=S(=O)(c1ccco1)N1CCCC1 | 287.337 | 67.1586 | 1.46182 | 4 | 1 |
CC[C@@]1(CNC[C@@H]2C[C@H]3CNC[C@H]2C3)CCCO1 | 2,042,679,885 | PUIHRDNBMBPZJQ-XGUBFFRZSA-N | 252.402 | 1.781 | 0 | 10 | CDAE | null | CC[C@@]1(CNC[C@@H]2C[C@H]3CNC[C@H]2C3)CCCO1 | true | CCC1(CCCC2CC3CCCC2C3)CCCC1 | C1COC(CNCC2CC3CNCC2C3)C1 | 252.402 | 73.6514 | 1.7808 | 3 | 2 |
C[C@@H]1COC[C@@H]1N(C)C[C@@H]1C[C@@]2(CCO2)CCC1=O | 2,227,397,844 | LHFQLGBHHBJLIU-OSFYFWSMSA-N | 267.369 | 1.481 | 0 | 10 | CDAE | null | C[C@@H]1COC[C@@H]1N(C)C[C@@H]1C[C@@]2(CCO2)CCC1=O | true | CC1CCC2(CCC2)CC1CC(C)C1CCCC1C | O=C1CCC2(CCO2)CC1CNC1CCOC1 | 267.369 | 72.049 | 1.4814 | 4 | 0 |
COC1(CCN)CN([C@H]2CCCc3cccnc32)C1 | 1,916,728,896 | FOHNRJMAAHWLIN-ZDUSSCGKSA-N | 261.369 | 1.509 | 0 | 10 | CDAE | null | COC1(CCN)CN([C@H]2CCCc3cccnc32)C1 | true | CCCC1(CC)CC(C2CCCC3CCCCC32)C1 | c1cnc2c(c1)CCCC2N1CCC1 | 261.369 | 74.9004 | 1.5086 | 4 | 1 |
CO[C@@H]1[C@H](OC)CN(C[C@](C)(F)C(F)(F)F)[C@H]1CF | 2,340,814,516 | VPRJNZPHFVIEDX-JXUBOQSCSA-N | 291.26 | 1.961 | 0 | 10 | CDAE | null | CO[C@@H]1[C@H](OC)CN(C[C@](C)(F)C(F)(F)F)[C@H]1CF | true | CCC1CC(CC(C)(C)C(C)(C)C)C(CC)C1CC | C1CCNC1 | 291.26 | 58.498 | 1.9606 | 3 | 0 |
CC12CCC(CNC(=O)[C@@]34CC[C@H]3CCN4)(CC1)CO2 | 2,190,067,459 | YCAAXVXQVSJBPJ-HOJRLLLISA-N | 278.396 | 1.594 | 0 | 10 | CDAE | null | CC12CCC(CNC(=O)[C@@]34CC[C@H]3CCN4)(CC1)CO2 | true | CC(CCC12CCC(C)(CC1)CC2)C12CCCC1CC2 | O=C(NCC12CCC(CC1)OC2)C12CCC1CCN2 | 278.396 | 76.3424 | 1.594 | 3 | 2 |
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCCN[C@H](C)C2)C1 | 2,224,784,917 | FGWJNIKIDMCVHY-MGPQQGTHSA-N | 267.417 | 1.175 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCCN[C@H](C)C2)C1 | true | CC1CCCCC(CC(C)C2CC(C)CC(C)C2)C1 | O=C(CN1CCCNCC1)N1CCCCC1 | 267.417 | 78.0467 | 1.1747 | 3 | 1 |
CO[C@]1([C@H](O)[C@H](N)C[C@H]2CCC[C@H]2C)CCOC1 | 2,034,009,609 | FGABRSUTAOHZEM-DHGKCCLASA-N | 257.374 | 1.306 | 0 | 10 | CDAE | null | CO[C@]1([C@H](O)[C@H](N)C[C@H]2CCC[C@H]2C)CCOC1 | true | CCC1(C(C)C(C)CC2CCCC2C)CCCC1 | C1CCC(CCCC2CCOC2)C1 | 257.374 | 70.2802 | 1.3064 | 4 | 2 |
CO[C@@H]1[C@@H](O)C[C@H]1N[C@@H](C)c1cncc(Cl)c1 | 2,298,589,677 | UHFAKWVFRNBYQL-VJRRCQHZSA-N | 256.733 | 1.534 | 0 | 10 | CDAE | null | CO[C@@H]1[C@@H](O)C[C@H]1N[C@@H](C)c1cncc(Cl)c1 | true | CCC1C(C)CC1CC(C)C1CCCC(C)C1 | c1cncc(CNC2CCC2)c1 | 256.733 | 66.0065 | 1.5338 | 4 | 2 |
COc1ccc(Cl)c(CN[C@@H]2CCN(CC(=O)O)C2)c1 | 2,283,247,503 | VIISJEDNDNPTGP-LLVKDONJSA-N | 298.77 | 1.597 | 0 | 10 | CDAE | null | COc1ccc(Cl)c(CN[C@@H]2CCN(CC(=O)O)C2)c1 | true | CCC1CCC(C)C(CCC2CCC(CC(C)C)C2)C1 | c1ccc(CNC2CCNC2)cc1 | 298.77 | 77.3245 | 1.5971 | 4 | 2 |
CN(C)c1ccc(C(=O)N2C[C@H]3C[C@@H](C2)C3)cc1N | 1,899,764,244 | UPCHNMFFSWBNPE-PHIMTYICSA-N | 259.353 | 1.817 | 0 | 10 | CDAE | null | CN(C)c1ccc(C(=O)N2C[C@H]3C[C@@H](C2)C3)cc1N | true | CC(C)C1CCC(C(C)C2CC3CC(C3)C2)CC1C | O=C(c1ccccc1)N1CC2CC(C2)C1 | 259.353 | 77.2989 | 1.8168 | 3 | 1 |
C[C@H](N[C@@H]1CCN(CC(=O)O)C1=O)C1(C)CCCC1 | 2,131,229,300 | KQEUIYUBVCXNBA-WDEREUQCSA-N | 268.357 | 1.23 | 0 | 10 | CDAE | null | C[C@H](N[C@@H]1CCN(CC(=O)O)C1=O)C1(C)CCCC1 | true | CC(C)CC1CCC(CC(C)C2(C)CCCC2)C1C | O=C1NCCC1NCC1CCCC1 | 268.357 | 71.7935 | 1.2303 | 3 | 2 |
CCC[C@]1(C(=O)N2CCCCC[C@@H]2C(=O)O)CCNC1 | 80,990,422 | PKVPJXRJNHXYFF-DOMZBBRYSA-N | 282.384 | 1.622 | 0 | 10 | CDAE | null | CCC[C@]1(C(=O)N2CCCCC[C@@H]2C(=O)O)CCNC1 | true | CCCC1(C(C)C2CCCCCC2C(C)C)CCCC1 | O=C(C1CCNC1)N1CCCCCC1 | 282.384 | 76.4325 | 1.622 | 3 | 2 |
CO[C@]1(C)CCN(C[C@@H]2C[C@](C)(F)CC[C@@H]2N)C1 | 2,053,856,914 | RHKCHMZDOYPSOV-IGQOVBAYSA-N | 258.381 | 1.953 | 0 | 10 | CDAE | null | CO[C@]1(C)CCN(C[C@@H]2C[C@](C)(F)CC[C@@H]2N)C1 | true | CCC1(C)CCC(CC2CC(C)(C)CCC2C)C1 | C1CCC(CN2CCCC2)CC1 | 258.381 | 71.3004 | 1.9528 | 3 | 1 |
CN(C[C@H](F)C1CCCC1)[C@@]1(CN)C[C@@H]2COC[C@@H]21 | 2,333,854,844 | KZCHIZBJMBVQNA-CBBWQLFWSA-N | 270.392 | 1.81 | 0 | 10 | CDAE | null | CN(C[C@H](F)C1CCCC1)[C@@]1(CN)C[C@@H]2COC[C@@H]21 | true | CCC1(C(C)CC(C)C2CCCC2)CC2CCCC21 | C1CCC(CCNC2CC3COCC32)C1 | 270.392 | 73.6854 | 1.8103 | 3 | 1 |
CC[C@H](C)C[C@H](N)C(=O)N1C[C@@H]2C(N3CCCC3)[C@H]2C1 | 400,927,190 | VDQSFHXVKXFYCO-XUXIUFHCSA-N | 279.428 | 1.303 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@H](N)C(=O)N1C[C@@H]2C(N3CCCC3)[C@H]2C1 | true | CCC(C)CC(C)C(C)C1CC2C(C1)C2C1CCCC1 | C1CCN(C2C3CNCC32)C1 | 279.428 | 80.2024 | 1.3025 | 3 | 1 |
CC(C)=CCN[C@@H]1CCN(C(=O)c2n[nH]c(C)c2O)[C@@H]1C | 1,283,862,019 | XEZRFYICWLUPIY-VXGBXAGGSA-N | 292.383 | 1.583 | 0 | 10 | CDAE | null | CC(C)=CCN[C@@H]1CCN(C(=O)c2n[nH]c(C)c2O)[C@@H]1C | true | CC(C)CCCC1CCC(C(C)C2CCC(C)C2C)C1C | O=C(c1cc[nH]n1)N1CCCC1 | 292.383 | 81.3267 | 1.58252 | 4 | 3 |
O=C(O)[C@@H]1C=CCN(C[C@H]2CCC(F)(F)CO2)C1 | 1,974,108,768 | BWUUPPFQAMYGIQ-NXEZZACHSA-N | 261.268 | 1.373 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C=CCN(C[C@H]2CCC(F)(F)CO2)C1 | true | CC(C)C1CCCC(CC2CCC(C)(C)CC2)C1 | C1=CCN(CC2CCCCO2)CC1 | 261.268 | 60.6268 | 1.3733 | 3 | 1 |
O=C([C@H]1CCC2(CC2)N1)N1C[C@H]2CC[C@@](F)(C2)C1 | 2,218,126,127 | YGKBROYBNDOYJW-DMDPSCGWSA-N | 252.333 | 1.622 | 0 | 10 | CDAE | null | O=C([C@H]1CCC2(CC2)N1)N1C[C@H]2CC[C@@](F)(C2)C1 | true | CC(C1CC2CCC(C)(C2)C1)C1CCC2(CC2)C1 | O=C(C1CCC2(CC2)N1)N1CC2CCC(C2)C1 | 252.333 | 65.8827 | 1.6216 | 2 | 1 |
C[C@@H]1CCCN(CC2(S(C)(=O)=O)CCC2)[C@@H]1CCN | 2,110,412,017 | IPXAUKSXTFQUSJ-CHWSQXEVSA-N | 288.457 | 1.403 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(CC2(S(C)(=O)=O)CCC2)[C@@H]1CCN | true | CCCC1C(C)CCCC1CC1(C(C)(C)C)CCC1 | C1CCN(CC2CCC2)CC1 | 288.457 | 78.8562 | 1.403 | 4 | 1 |
CN(CC1[C@@H]2COC[C@@H]12)C(=O)c1ccccc1C=O | 2,118,013,005 | KDUFDTQWHYPAOV-KBPBESRZSA-N | 259.305 | 1.464 | 0 | 10 | CDAE | null | CN(CC1[C@@H]2COC[C@@H]12)C(=O)c1ccccc1C=O | true | CCC1CCCCC1C(C)C(C)CC1C2CCCC21 | O=C(NCC1C2COCC12)c1ccccc1 | 259.305 | 70.079 | 1.4635 | 3 | 0 |
CSC1(C(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)CC1 | 601,702,233 | UJLGEMGJWDOUJG-CHWSQXEVSA-N | 293.388 | 1.533 | 0 | 10 | CDAE | null | CSC1(C(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)CC1 | true | CCC1(C(C)C2CC(C)C(CC3CCCCC3)C2)CC1 | O=C(C1CC1)N1CCC(Oc2ccccc2)C1 | 293.388 | 78.9248 | 1.5327 | 4 | 1 |
CN[C@H](c1ccc(OC)cc1)[C@]1(O)C[C@H](C)O[C@@H]1C | 2,091,194,080 | CTIBMXOZFIPBKG-DRABBMOASA-N | 265.353 | 1.884 | 0 | 10 | CDAE | null | CN[C@H](c1ccc(OC)cc1)[C@]1(O)C[C@H](C)O[C@@H]1C | true | CCC1CCC(C(CC)C2(C)CC(C)CC2C)CC1 | c1ccc(CC2CCOC2)cc1 | 265.353 | 74.3705 | 1.8841 | 4 | 2 |
O=C(O)[C@H]1C[C@H](C(=O)Nc2ccc(Cl)nc2)C1 | 2,300,412,416 | MBHSVAOGVNJOOM-LJGSYFOKSA-N | 254.673 | 1.784 | 0 | 10 | CDAE | null | O=C(O)[C@H]1C[C@H](C(=O)Nc2ccc(Cl)nc2)C1 | true | CC1CCC(CC(C)C2CC(C(C)C)C2)CC1 | O=C(Nc1cccnc1)C1CCC1 | 254.673 | 61.7265 | 1.7843 | 3 | 2 |
CCN(CCO)C(=O)c1cc(Cl)c(N)cc1OC | 1,866,360,900 | ANRVGAOXYSCYSG-UHFFFAOYSA-N | 272.732 | 1.385 | 0 | 10 | CDAE | null | CCN(CCO)C(=O)c1cc(Cl)c(N)cc1OC | true | CCCC(CC)C(C)C1CC(C)C(C)CC1CC | c1ccccc1 | 272.732 | 71.0797 | 1.3852 | 4 | 2 |
O=C(O)c1ccc(CNC23COC(CF)(C2)C3)s1 | 2,082,555,559 | YYUNNWLNBSVHBO-UHFFFAOYSA-N | 271.313 | 1.807 | 0 | 10 | CDAE | null | O=C(O)c1ccc(CNC23COC(CF)(C2)C3)s1 | true | CCC12CCC(CCC3CCC(C(C)C)C3)(C1)C2 | c1csc(CNC23COC(C2)C3)c1 | 271.313 | 64.741 | 1.807 | 4 | 2 |
CCOC(=O)[C@](C)(CN(C)[C@@H]1CC[C@H]2[C@@H]1C2(F)F)NC | 2,239,088,122 | BIGWFHWYGSHWCL-NOHGZBONSA-N | 290.354 | 1.503 | 0 | 10 | CDAE | null | CCOC(=O)[C@](C)(CN(C)[C@@H]1CC[C@H]2[C@@H]1C2(F)F)NC | true | CCCC(C)C(C)(CC)CC(C)C1CCC2C1C2(C)C | C1CC2CC2C1 | 290.354 | 71.6767 | 1.5031 | 4 | 1 |
COc1ccncc1C(=O)[C@@H](O)[C@@H]1CCNC1(C)C | 1,901,241,335 | YQCZTYTVOSEYBD-GWCFXTLKSA-N | 264.325 | 1.022 | 0 | 10 | CDAE | null | COc1ccncc1C(=O)[C@@H](O)[C@@H]1CCNC1(C)C | true | CCC1CCCCC1C(C)C(C)C1CCCC1(C)C | O=C(CC1CCNC1)c1cccnc1 | 264.325 | 71.315 | 1.0219 | 5 | 2 |
CO[C@H]1C[C@@H]2CC[C@H](C1)N2C[C@@]1(CO)CCCOC1 | 2,098,686,188 | WLNHESDTBLUIDQ-LXTVHRRPSA-N | 269.385 | 1.417 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H]2CC[C@@H](C1)N2C[C@@]1(CO)CCCOC1 | false | CCC1CC2CCC(C1)C2CC1(CC)CCCCC1 | C1COCC(CN2C3CCCC2CC3)C1 | 269.385 | 73.1188 | 1.4173 | 4 | 1 |
CC(C)n1ccc(C(=O)N[C@H]2C[C@H](CNCCF)C2)n1 | 1,700,641,307 | TVPDNSZLJLINDU-HAQNSBGRSA-N | 282.363 | 1.532 | 0 | 10 | CDAE | null | CC(C)n1ccc(C(=O)N[C@H]2C[C@H](CNCCF)C2)n1 | true | CCCCCC1CC(CC(C)C2CCC(C(C)C)C2)C1 | O=C(NC1CCC1)c1cc[nH]n1 | 282.363 | 75.4349 | 1.5315 | 4 | 2 |
CCn1cnc([C@H](OCCN)c2nccn2CC)c1 | 2,276,261,940 | PXLVFPLVFGEPOM-LBPRGKRZSA-N | 263.345 | 1.184 | 0 | 10 | CDAE | null | CCn1cnc([C@H](OCCN)c2nccn2CC)c1 | true | CCCCC(C1CCC(CC)C1)C1CCCC1CC | c1c[nH]c(Cc2c[nH]cn2)n1 | 263.345 | 72.6514 | 1.1841 | 6 | 1 |
O=C(O)[C@]1(NCC23CC(CO2)C3)CC[C@@H]1C1CCC1 | 2,349,346,757 | STNXFFSJRKZNRW-XCHIPYFLSA-N | 265.353 | 1.789 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NCC23CC(CO2)C3)CC[C@@H]1C1CCC1 | true | CC(C)C1(CCC23CCC(C2)C3)CCC1C1CCC1 | C1CC(C2CCC2NCC23CC(CO2)C3)C1 | 265.353 | 69.8415 | 1.7885 | 3 | 2 |
CO[C@@H](C)C(=O)NC[C@@H]1CCN1CCCC(C)C | 1,716,645,498 | OGCYAVJLWSYTME-STQMWFEESA-N | 256.39 | 1.648 | 0 | 10 | CDAE | null | CO[C@@H](C)C(=O)NC[C@@H]1CCN1CCCC(C)C | true | CCC(C)C(C)CCC1CCC1CCCC(C)C | C1CNC1 | 256.39 | 73.5307 | 1.648 | 3 | 1 |
COCCNC[C@@]1(OCCO)C[C@H](C)c2ccccc21 | 318,298,599 | OGPYNPHOTAZQRC-BBRMVZONSA-N | 279.38 | 1.634 | 0 | 10 | CDAE | null | COCCNC[C@@]1(OCCO)C[C@H](C)c2ccccc21 | true | CCCCCCC1(CCCC)CC(C)C2CCCCC21 | c1ccc2c(c1)CCC2 | 279.38 | 78.9355 | 1.634 | 4 | 2 |
CCNCc1coc(COCCN2CCOC[C@@H]2C)c1 | 2,285,434,416 | GJBPTGXASDYAIY-ZDUSSCGKSA-N | 282.384 | 1.626 | 0 | 10 | CDAE | null | CCNCc1coc(COCCN2CCOC[C@@H]2C)c1 | true | CCCCC1CCC(CCCCC2CCCCC2C)C1 | c1coc(COCCN2CCOCC2)c1 | 282.384 | 77.5987 | 1.6264 | 5 | 1 |
CN(Cc1ncn2c1CNCC2)[C@H]1CCCC1(C)C | 2,271,015,950 | HMLKQBPUYZLDEO-AWEZNQCLSA-N | 262.401 | 1.997 | 0 | 10 | CDAE | null | CN(Cc1ncn2c1CNCC2)[C@H]1CCCC1(C)C | true | CC(CC1CCC2CCCCC21)C1CCCC1(C)C | c1nc(CNC2CCCC2)c2n1CCNC2 | 262.401 | 76.8207 | 1.9968 | 4 | 1 |
C[C@@H](C(=O)N(C)C)N(C)C[C@@](C)(F)C(F)(F)F | 2,019,323,686 | QAUCLMGSPRGZNF-IONNQARKSA-N | 258.259 | 1.685 | 0 | 10 | CDAE | null | C[C@@H](C(=O)N(C)C)N(C)C[C@@](C)(F)C(F)(F)F | true | CC(C)C(C)C(C)C(C)CC(C)(C)C(C)(C)C | 258.259 | 56.354 | 1.6854 | 2 | 0 | |
CSCC1CCN(C(=O)C23CCC(CC2)N3)CC1 | 1,122,284,396 | KSQBRLJKMLSZLE-UHFFFAOYSA-N | 268.426 | 1.873 | 0 | 10 | CDAE | null | CSCC1CCN(C(=O)C23CCC(CC2)N3)CC1 | true | CCCC1CCC(C(C)C23CCC(CC2)C3)CC1 | O=C(N1CCCCC1)C12CCC(CC1)N2 | 268.426 | 75.8087 | 1.8726 | 3 | 1 |
CCC(C)(C)[C@@H](N)CN1CC[C@H](CN2CCOCC2)C1 | 2,170,230,298 | BICCMCGPFXJLRX-CABCVRRESA-N | 283.46 | 1.404 | 0 | 10 | CDAE | null | CCC(C)(C)[C@@H](N)CN1CC[C@H](CN2CCOCC2)C1 | true | CCC(C)(C)C(C)CC1CCC(CC2CCCCC2)C1 | C1CC(CN2CCOCC2)CN1 | 283.46 | 83.8534 | 1.404 | 4 | 1 |
CC(C)(C)C[C@H](O)[C@H](N)c1ccn(C[C@H]2CCOC2)n1 | 2,286,472,111 | ZLWCUMYUALTIRE-KWCYVHTRSA-N | 281.4 | 1.717 | 0 | 10 | CDAE | null | CC(C)(C)C[C@H](O)[C@H](N)c1ccn(C[C@H]2CCOC2)n1 | true | CC(CC(C)(C)C)C(C)C1CCC(CC2CCCC2)C1 | c1cnn(CC2CCOC2)c1 | 281.4 | 78.1602 | 1.7165 | 5 | 2 |
C[C@H](CN(C)[C@@H]1CO[C@]2(CCCOC2)C1)NC1CC1 | 2,122,455,813 | STEIJJHYXMXVKH-VHDGCEQUSA-N | 268.401 | 1.397 | 0 | 10 | CDAE | null | C[C@H](CN(C)[C@@H]1CO[C@]2(CCCOC2)C1)NC1CC1 | true | CC(CC1CC1)CC(C)C1CCC2(CCCCC2)C1 | C1COCC2(C1)CC(NCCNC1CC1)CO2 | 268.401 | 75.3907 | 1.3968 | 4 | 1 |
CC(C)(C)C[C@H](CN)C(=O)N1CCCC[C@H](CO)C1 | 688,958,061 | GVUBBRSYOWTQRV-QWHCGFSZSA-N | 270.417 | 1.619 | 0 | 10 | CDAE | null | CC(C)(C)C[C@H](CN)C(=O)N1CCCC[C@H](CO)C1 | true | CCC1CCCCC(C(C)C(CC)CC(C)(C)C)C1 | C1CCCNCC1 | 270.417 | 77.6232 | 1.6185 | 3 | 2 |
CCCC[C@@H](CN)N(CCOC)[C@@H]1CCSC1 | 2,003,837,550 | NSCKTVLYHKSJGF-QWHCGFSZSA-N | 260.447 | 1.958 | 0 | 10 | CDAE | null | CCCC[C@@H](CN)N(CCOC)[C@@H]1CCSC1 | true | CCCCC(CC)C(CCCC)C1CCCC1 | C1CCSC1 | 260.447 | 76.6794 | 1.9578 | 4 | 1 |
CN(Cc1cccnc1)[C@]1(CN)C[C@@]2(C)CCO[C@@H]21 | 2,097,839,206 | SOFZGSZVXZVTLC-ZNMIVQPWSA-N | 261.369 | 1.41 | 0 | 10 | CDAE | null | CN(Cc1cccnc1)[C@]1(CN)C[C@@]2(C)CCO[C@@H]21 | true | CCC1(C(C)CC2CCCCC2)CC2(C)CCCC21 | c1cncc(CNC2CC3CCOC32)c1 | 261.369 | 74.5704 | 1.4098 | 4 | 1 |
CC1(C)[C@H]2NCC[C@H]2[C@H]1N1CCC[C@H](CC(=O)O)C1 | 2,332,504,270 | VATJEAPPAJYAPU-MHDGFBEUSA-N | 266.385 | 1.56 | 0 | 10 | CDAE | null | CC1(C)[C@H]2NCC[C@H]2[C@H]1N1CCC[C@H](CC(=O)O)C1 | true | CC(C)CC1CCCC(C2C3CCCC3C2(C)C)C1 | C1CCN(C2CC3NCCC32)CC1 | 266.385 | 74.0165 | 1.5596 | 3 | 2 |
O=C(CCCOCC(F)(F)F)C1[C@@H]2COC[C@@H]12 | 400,443,396 | BXYJAZANIBXLCL-HTQZYQBOSA-N | 252.232 | 1.807 | 0 | 10 | CDAE | null | O=C(CCCOCC(F)(F)F)C1[C@@H]2COC[C@@H]12 | true | CC(CCCCCC(C)(C)C)C1C2CCCC21 | C1OCC2CC12 | 252.232 | 52.404 | 1.807 | 3 | 0 |
CO[C@H]1C[C@@H](CNC(=O)N[C@@H](C)c2nnc3n2CCC3)C1 | 1,649,919,933 | WEMBMLBYZUEWDL-GARJFASQSA-N | 293.371 | 1.01 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CNC(=O)N[C@@H](C)c2nnc3n2CCC3)C1 | true | CCC1CC(CCC(C)CC(C)C2CCC3CCCC32)C1 | O=C(NCc1nnc2n1CCC2)NCC1CCC1 | 293.371 | 76.8134 | 1.0095 | 5 | 2 |
CN1CCC[C@]1(C)COC[C@@](O)(CN)CC1(C)CC1 | 2,336,912,669 | ZZDGAWSZJBVOQF-CABCVRRESA-N | 270.417 | 1.367 | 0 | 10 | CDAE | null | CN1CCC[C@]1(C)COC[C@@](O)(CN)CC1(C)CC1 | true | CCC(C)(CCCC1(C)CCCC1C)CC1(C)CC1 | C(COCC1CCCN1)CC1CC1 | 270.417 | 77.0502 | 1.3673 | 4 | 2 |
CO[C@H]1CN[C@@H](COc2nnc(C(F)F)s2)C1 | 724,330,134 | KXFFHHHDMMVNCJ-PHDIDXHHSA-N | 265.285 | 1.231 | 0 | 10 | CDAE | null | CO[C@H]1CN[C@@H](COc2nnc(C(F)F)s2)C1 | true | CCC1CCC(CCC2CCC(C(C)C)C2)C1 | c1nnc(OCC2CCCN2)s1 | 265.285 | 57.5657 | 1.2314 | 6 | 1 |
CN1CC[C@@H]1CN(C)[C@@H](CN)[C@@H]1C[C@H]2CC[C@H]1C2 | 2,066,388,739 | QSEBCLOZRSKZJP-AHDPXTMNSA-N | 251.418 | 1.386 | 0 | 10 | CDAE | null | CN1CC[C@@H]1CN(C)[C@@H](CN)[C@@H]1C[C@H]2CC[C@H]1C2 | true | CCC(C(C)CC1CCC1C)C1CC2CCC1C2 | C1CC(CNCC2CC3CCC2C3)N1 | 251.418 | 75.4454 | 1.3858 | 3 | 1 |
CC[C@H]1CC[C@H](CN2CCN(C)C(=O)C2=O)CC1 | 2,075,338,615 | NEMUBPLWRHIHAY-HAQNSBGRSA-N | 252.358 | 1.503 | 0 | 10 | CDAE | null | CC[C@H]1CC[C@H](CN2CCN(C)C(=O)C2=O)CC1 | true | CCC1CCC(CC2CCC(C)C(C)C2C)CC1 | O=C1NCCN(CC2CCCCC2)C1=O | 252.358 | 69.956 | 1.5034 | 2 | 0 |
COC[C@@H](N)CN(C)[C@@H]1CCO[C@@H](C(C)(C)C)C1 | 2,062,893,205 | TYWFXFNAMRUUAS-YNEHKIRRSA-N | 258.406 | 1.486 | 0 | 10 | CDAE | null | COC[C@@H](N)CN(C)[C@@H]1CCO[C@@H](C(C)(C)C)C1 | true | CCCC(C)CC(C)C1CCCC(C(C)(C)C)C1 | C1CCOCC1 | 258.406 | 74.6984 | 1.4856 | 4 | 1 |
CC[C@H](C)NC(=O)[C@@H](C)N(C)C[C@H](NC)C(C)(C)C | 2,092,916,899 | DEPFPTGKJLRYHQ-XQQFMLRXSA-N | 271.449 | 1.856 | 0 | 10 | CDAE | null | CC[C@H](C)NC(=O)[C@@H](C)N(C)C[C@H](NC)C(C)(C)C | true | CCC(C)CC(C)C(C)C(C)CC(CC)C(C)(C)C | 271.449 | 82.2904 | 1.8555 | 3 | 2 | |
CS(=O)(=O)C1CC(NC2CC(=C3CCC3)C2)C1 | 2,010,821,710 | VJNKYMMRMVZMTQ-UHFFFAOYSA-N | 255.383 | 1.795 | 0 | 10 | CDAE | null | CS(=O)(=O)C1CC(NC2CC(=C3CCC3)C2)C1 | true | CC(C)(C)C1CC(CC2CC(C3CCC3)C2)C1 | C1CC(=C2CC(NC3CCC3)C2)C1 | 255.383 | 68.6885 | 1.7945 | 3 | 1 |
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