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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN[C@@H](C)c1ccc(N(C)C[C@@H](COC)OC)nn1 | 2,152,003,927 | MCMMHFVZMWWBML-RYUDHWBXSA-N | 282.388 | 1.245 | 0 | 10 | CDAE | null | CCN[C@@H](C)c1ccc(N(C)C[C@@H](COC)OC)nn1 | true | CCCC(CC)CC(C)C1CCC(C(C)CCC)CC1 | c1ccnnc1 | 282.388 | 80.0667 | 1.2447 | 6 | 1 |
C[C@@H]1C[C@@H](C)N(C(=O)c2c[nH]c(=N)s2)C[C@@H]1C(=O)O | 2,097,467,790 | MUWDIAXJQQLIFK-PRJMDXOYSA-N | 283.353 | 1.127 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C)N(C(=O)c2c[nH]c(=N)s2)C[C@@H]1C(=O)O | true | CC1CCC(C(C)C2CC(C(C)C)C(C)CC2C)C1 | N=c1[nH]cc(C(=O)N2CCCCC2)s1 | 283.353 | 69.9297 | 1.12697 | 4 | 3 |
Cc1nsc(CN(C)C(=O)[C@@]23CCC[C@@]2(C(=O)O)C3)n1 | 2,288,826,941 | UHULJLDKCPGGIV-STQMWFEESA-N | 295.364 | 1.45 | 0 | 10 | CDAE | null | Cc1nsc(CN(C)C(=O)[C@@]23CCC[C@@]2(C(=O)O)C3)n1 | true | CC1CCC(CC(C)C(C)C23CCCC2(C(C)C)C3)C1 | O=C(NCc1ncns1)C12CCCC1C2 | 295.364 | 72.0898 | 1.44992 | 5 | 1 |
CO[C@H]1CC[C@@H](N(C)C[C@H](C(=N)NO)C2CC2)CC1 | 2,103,906,229 | WZYIAIXSMURIOD-XQQFMLRXSA-N | 269.389 | 1.858 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@@H](N(C)C[C@H](C(=N)NO)C2CC2)CC1 | true | CCC1CCC(C(C)CC(C(C)CC)C2CC2)CC1 | C1CCC(NCCC2CC2)CC1 | 269.389 | 74.5459 | 1.85807 | 4 | 3 |
CC[C@](N)(c1nc(-c2nccnc2C)no1)C(F)(F)F | 2,236,662,526 | GCIGQVYTIAPQDG-JTQLQIEISA-N | 287.245 | 1.961 | 0 | 10 | CDAE | null | CC[C@](N)(c1nc(-c2nccnc2C)no1)C(F)(F)F | true | CCC(C)(C1CCC(C2CCCCC2C)C1)C(C)(C)C | c1cnc(-c2ncon2)cn1 | 287.245 | 62.2724 | 1.96132 | 6 | 1 |
COC(=O)c1cnc([C@H](C)N[C@@H]2CC[C@@H]2N(C)C)s1 | 2,101,498,750 | VADJXXPOESFVRG-AEJSXWLSSA-N | 283.397 | 1.673 | 0 | 10 | CDAE | null | COC(=O)c1cnc([C@H](C)N[C@@H]2CC[C@@H]2N(C)C)s1 | true | CCC(C)C1CCC(C(C)CC2CCC2C(C)C)C1 | c1csc(CNC2CCC2)n1 | 283.397 | 75.5012 | 1.6729 | 6 | 1 |
O=C(C[C@@H]1CNCC12CC2)N[C@@]12CCCC[C@@H]1OCC2 | 2,289,550,909 | BEMHSQCCUUAHGO-DVOMOZLQSA-N | 278.396 | 1.594 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CNCC12CC2)N[C@@]12CCCC[C@@H]1OCC2 | true | CC(CC1CCCC12CC2)CC12CCCCC1CCC2 | O=C(CC1CNCC12CC2)NC12CCCCC1OCC2 | 278.396 | 76.3424 | 1.594 | 3 | 2 |
C[C@H](O)CN(C(=O)[C@]1(N)CC[C@H]2C[C@H]21)C(C)(C)C | 2,259,790,834 | CYWIECVMQKCJFO-DYNIEEOBSA-N | 254.374 | 1.122 | 0 | 10 | CDAE | null | C[C@H](O)CN(C(=O)[C@]1(N)CC[C@H]2C[C@H]21)C(C)(C)C | true | CC(C)CC(C(C)C1(C)CCC2CC21)C(C)(C)C | C1CC2CC2C1 | 254.374 | 70.8962 | 1.1217 | 3 | 2 |
CC[C@H](F)CN[C@H]1C[C@@H](NC(=O)c2cccc(C)n2)C1 | 1,402,555,646 | JXCQJVJVZRUPIV-RWMBFGLXSA-N | 279.359 | 1.989 | 0 | 10 | CDAE | null | CC[C@H](F)CN[C@H]1C[C@@H](NC(=O)c2cccc(C)n2)C1 | true | CCC(C)CCC1CC(CC(C)C2CCCC(C)C2)C1 | O=C(NC1CCC1)c1ccccn1 | 279.359 | 76.4399 | 1.98852 | 3 | 2 |
CCC(CC)CCS(=O)(=O)N1CC[C@H](N)C1(C)C | 2,316,172,149 | FRGOMGUCJCVZQI-LBPRGKRZSA-N | 276.446 | 1.954 | 0 | 10 | CDAE | null | CCC(CC)CCS(=O)(=O)N1CC[C@H](N)C1(C)C | true | CCC(CC)CCC(C)(C)C1CCC(C)C1(C)C | C1CCNC1 | 276.446 | 75.8532 | 1.9541 | 3 | 1 |
O=C(/C=C\Cn1cncn1)NC[C@@H]1C[C@H]1Cc1ccccc1 | 1,522,813,197 | PPTFBEMRGXYFNA-HTEAGGNKSA-N | 296.374 | 1.829 | 0 | 10 | CDAE | null | O=C(/C=C\Cn1cncn1)NC[C@@H]1C[C@H]1Cc1ccccc1 | true | CC(CCC1CC1CC1CCCCC1)CCCC1CCCC1 | O=C(C=CCn1cncn1)NCC1CC1Cc1ccccc1 | 296.374 | 83.9147 | 1.8293 | 4 | 1 |
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N([C@]13CNC[C@H]1C3)C2=O | 2,329,010,637 | FKAPQADYWQGFGW-ZMRCNFHJSA-N | 262.353 | 1.16 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N([C@]13CNC[C@H]1C3)C2=O | true | CC1C(C23CCCC2C3)C(C)C2(C)CCC1C2(C)C | O=C1C2CCC(C2)C(=O)N1C12CNCC1C2 | 262.353 | 70.1727 | 1.1596 | 3 | 1 |
O=C(NC1(CCO)CCCC1)[C@@H]1CNCCC1(F)F | 717,288,636 | BZEOFGWOYJNUJI-JTQLQIEISA-N | 276.327 | 1.043 | 0 | 10 | CDAE | null | O=C(NC1(CCO)CCCC1)[C@@H]1CNCCC1(F)F | true | CCCC1(CC(C)C2CCCCC2(C)C)CCCC1 | O=C(NC1CCCC1)C1CCCNC1 | 276.327 | 66.9682 | 1.0426 | 3 | 3 |
COC1CC(C(=O)N[C@@H](C)CCNCc2ccns2)C1 | 1,497,206,274 | RLRXZBZHIXAOCM-UNXYVOJBSA-N | 297.424 | 1.553 | 0 | 10 | CDAE | null | COC1CC(C(=O)N[C@@H](C)CCNCc2ccns2)C1 | true | CCC1CC(C(C)CC(C)CCCCC2CCCC2)C1 | O=C(NCCCNCc1ccns1)C1CCC1 | 297.424 | 79.5634 | 1.5525 | 5 | 2 |
OC[C@@H]1CN([C@@H]2CC[C@@H]3CNC[C@@H]3C2)CCC1(F)F | 403,184,211 | SESDISZRUODGOY-MROQNXINSA-N | 274.355 | 1.324 | 0 | 10 | CDAE | null | OC[C@@H]1CN([C@@H]2CC[C@@H]3CNC[C@@H]3C2)CCC1(F)F | true | CCC1CC(C2CCC3CCCC3C2)CCC1(C)C | C1CCN(C2CCC3CNCC3C2)CC1 | 274.355 | 69.2015 | 1.324 | 3 | 2 |
CCCN1CC[C@H](N[C@H]2COC(C)(C)[C@@H]2OC)C1 | 2,078,746,160 | SFUALTQNNGLTMF-RWMBFGLXSA-N | 256.39 | 1.253 | 0 | 10 | CDAE | null | CCCN1CC[C@H](N[C@H]2COC(C)(C)[C@@H]2OC)C1 | true | CCCC1CCC(CC2CCC(C)(C)C2CC)C1 | C1CC(NC2CCOC2)CN1 | 256.39 | 72.8877 | 1.2527 | 4 | 1 |
CCC[C@@H]1COCCN1[C@H](CN)C1(OC)CCC1 | 2,050,852,048 | YFSKYJUFMFCUGJ-CHWSQXEVSA-N | 256.39 | 1.384 | 0 | 10 | CDAE | null | CCC[C@@H]1COCCN1[C@H](CN)C1(OC)CCC1 | true | CCCC1CCCCC1C(CC)C1(CC)CCC1 | C1CC(CN2CCOCC2)C1 | 256.39 | 72.6544 | 1.3837 | 4 | 1 |
COC(=O)c1ccc(NC[C@H](F)C2CCNCC2)nc1 | 2,177,338,288 | YOPOZEZYVAROCZ-LBPRGKRZSA-N | 281.331 | 1.618 | 0 | 10 | CDAE | null | COC(=O)c1ccc(NC[C@H](F)C2CCNCC2)nc1 | true | CCC(C)C1CCC(CCC(C)C2CCCCC2)CC1 | c1ccc(NCCC2CCNCC2)nc1 | 281.331 | 74.5559 | 1.6178 | 5 | 2 |
CSC[C@@H](N)C(=O)N1C[C@@H](CO)C[C@@H](C(C)(C)C)C1 | 2,108,676,078 | PJXREYSZKFHGQA-QJPTWQEYSA-N | 288.457 | 1.18 | 0 | 10 | CDAE | null | CSC[C@@H](N)C(=O)N1C[C@@H](CO)C[C@@H](C(C)(C)C)C1 | true | CCCC(C)C(C)C1CC(CC)CC(C(C)(C)C)C1 | C1CCNCC1 | 288.457 | 81.0752 | 1.1798 | 4 | 2 |
CC(C)(O)[C@@H]1CCCN(C(=O)[C@@H]2CC(F)(F)CCN2)C1 | 1,970,714,655 | SHUFUFWFBHMPRK-MNOVXSKESA-N | 290.354 | 1.383 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H]1CCCN(C(=O)[C@@H]2CC(F)(F)CCN2)C1 | true | CC(C1CCCC(C(C)(C)C)C1)C1CCCC(C)(C)C1 | O=C(C1CCCCN1)N1CCCCC1 | 290.354 | 71.5735 | 1.3832 | 3 | 2 |
CO[C@H](CCN)CNCC1CC(OC)(C(F)(F)F)C1 | 2,125,549,928 | QRESEFWATITFSO-HSOILSAZSA-N | 284.322 | 1.297 | 0 | 10 | CDAE | null | CO[C@H](CCN)CNCC1CC(OC)(C(F)(F)F)C1 | true | CCCC(CC)CCCC1CC(CC)(C(C)(C)C)C1 | C1CCC1 | 284.322 | 65.8571 | 1.2973 | 4 | 2 |
CC[C@H](C)C(=O)N[C@@]1(C)CCN(C(=O)c2cccn2C)C1 | 1,417,314,926 | LJKBIKZCIFRNKQ-LRDDRELGSA-N | 291.395 | 1.792 | 0 | 10 | CDAE | null | CC[C@H](C)C(=O)N[C@@]1(C)CCN(C(=O)c2cccn2C)C1 | true | CCC(C)C(C)CC1(C)CCC(C(C)C2CCCC2C)C1 | O=C(c1ccc[nH]1)N1CCCC1 | 291.395 | 81.9362 | 1.792 | 3 | 1 |
O=C(NCc1nccc(C(F)(F)F)n1)N[C@H]1CC12CC2 | 568,622,276 | FULPIGLOKZPBKJ-QMMMGPOBSA-N | 286.257 | 1.847 | 0 | 10 | CDAE | null | O=C(NCc1nccc(C(F)(F)F)n1)N[C@H]1CC12CC2 | true | CC(CCC1CCCC(C(C)(C)C)C1)CC1CC12CC2 | O=C(NCc1ncccn1)NC1CC12CC2 | 286.257 | 62.4774 | 1.8471 | 3 | 2 |
CCOC(=O)[C@](C)(N)CCN1CC[C@H](CC)[C@H]1C | 2,051,860,662 | QWCBNCDUXITQPH-MBNYWOFBSA-N | 256.39 | 1.777 | 0 | 10 | CDAE | null | CCOC(=O)[C@](C)(N)CCN1CC[C@H](CC)[C@H]1C | true | CCCC(C)C(C)(C)CCC1CCC(CC)C1C | C1CCNC1 | 256.39 | 73.2754 | 1.7774 | 4 | 1 |
CC1(CO)CN(C(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)C1 | 1,953,087,014 | SXISQJNITXJMAM-CPWXYTRJSA-N | 279.38 | 1.159 | 0 | 10 | CDAE | null | CC1(CO)CN(C(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)C1 | true | CCC1(C)CC(C(C)C23CC4CC(CC(C)(C4)C2)C3)C1 | O=C(N1CCC1)C12CC3CC(CC(C3)C1)C2 | 279.38 | 73.8376 | 1.1585 | 3 | 2 |
COc1ccc(COC(=O)c2nccnc2SC)nc1 | 1,433,481,532 | DORGPCAHXUJSRL-UHFFFAOYSA-N | 291.332 | 1.959 | 0 | 10 | CDAE | null | COc1ccc(COC(=O)c2nccnc2SC)nc1 | true | CCC1CCC(CCC(C)C2CCCCC2CC)CC1 | O=C(OCc1ccccn1)c1cnccn1 | 291.332 | 73.7215 | 1.9591 | 7 | 0 |
CN(C[C@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2)CC12CC(CN)(CO1)C2 | 2,134,483,501 | BKTGFTWQNOHREB-GRFWOMNOSA-N | 262.397 | 1.328 | 0 | 10 | CDAE | null | CN(C[C@H]1[C@@H]2C[C@@H]3[C@H](C2)[C@@H]31)CC12CC(CN)(CO1)C2 | false | CCC12CCC(CC(C)CC3C4CC5C(C4)C35)(C1)C2 | C1OC2(CNCC3C4CC5C(C4)C35)CC1C2 | 262.397 | 73.5854 | 1.3281 | 3 | 1 |
COC(=O)CCS(=O)(=O)N(C)[C@@H](C)[C@H]1CC12CCC2 | 2,268,429,101 | YPYOXZRLQKZFKA-WDEREUQCSA-N | 289.397 | 1.39 | 0 | 10 | CDAE | null | COC(=O)CCS(=O)(=O)N(C)[C@@H](C)[C@H]1CC12CCC2 | true | CCC(C)CCC(C)(C)C(C)C(C)C1CC12CCC2 | C1CC2(C1)CC2 | 289.397 | 72.0358 | 1.3898 | 4 | 0 |
CC1(CO)CN(C(=O)CO[C@@H]2CCCc3ccccc32)C1 | 456,240,009 | CYGVDEHFXZQIPW-OAHLLOKOSA-N | 289.375 | 1.921 | 0 | 10 | CDAE | null | CC1(CO)CN(C(=O)CO[C@@H]2CCCc3ccccc32)C1 | true | CCC1(C)CC(C(C)CCC2CCCC3CCCCC32)C1 | O=C(COC1CCCc2ccccc21)N1CCC1 | 289.375 | 79.8458 | 1.9214 | 3 | 1 |
NC[C@]1(F)C[C@H](NC(=O)c2ccnc(Cl)c2)C1 | 1,973,911,265 | ZTADMSUORUYHSN-JLIMDTESSA-N | 257.696 | 1.294 | 0 | 10 | CDAE | null | NC[C@]1(F)C[C@H](NC(=O)c2ccnc(Cl)c2)C1 | true | CCC1(C)CC(CC(C)C2CCCC(C)C2)C1 | O=C(NC1CCC1)c1ccncc1 | 257.696 | 62.6286 | 1.2942 | 3 | 2 |
N[C@H]1CC[C@H]1C(=O)Nc1ccc(C=CC(=O)O)cc1 | 2,140,950,948 | UMVYAQYFZGVVIJ-NEPJUHHUSA-N | 260.293 | 1.46 | 0 | 10 | CDAE | null | N[C@H]1CC[C@H]1C(=O)Nc1ccc(C=CC(=O)O)cc1 | true | CC(C)CCC1CCC(CC(C)C2CCC2C)CC1 | O=C(Nc1ccccc1)C1CCC1 | 260.293 | 72.4409 | 1.4602 | 3 | 3 |
C[C@@H]1C[C@](NCCC2(C)CC2)(C(=O)O)CN1C1CC1 | 2,345,662,250 | IAYLTENINPUUCE-IAQYHMDHSA-N | 266.385 | 1.846 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](NCCC2(C)CC2)(C(=O)O)CN1C1CC1 | true | CC1CC(CCCC2(C)CC2)(C(C)C)CC1C1CC1 | C(CC1CC1)NC1CCN(C2CC2)C1 | 266.385 | 74.1345 | 1.8462 | 3 | 2 |
CC[C@@H](COC1(C(=O)O)CCP(C)(=O)CC1)N(C)C | 1,879,136,472 | DCQDPZFGBYOULY-NVAANYKZSA-N | 291.328 | 1.953 | 0 | 10 | CDAE | null | CC[C@@H](COC1(C(=O)O)CCP(C)(=O)CC1)N(C)C | true | CCC(CCC1(C(C)C)CCC(C)(C)CC1)C(C)C | O=[PH]1CCCCC1 | 291.328 | 76.5833 | 1.9533 | 4 | 1 |
CCC1(C)CC(N(C)C[C@@H]2CO[C@@H]3CNC[C@@H]32)C1 | 2,058,864,245 | WRBZFDATVLKKOB-HNBOJAAESA-N | 252.402 | 1.731 | 0 | 10 | CDAE | null | CCC1(C)CC(N(C)C[C@@H]2CO[C@@H]3CNC[C@H]23)C1 | false | CCC1(C)CC(C(C)CC2CCC3CCCC32)C1 | C1CC(NCC2COC3CNCC23)C1 | 252.402 | 73.6397 | 1.7313 | 3 | 1 |
CCOC(=O)c1cccc(N2CC[C@@]3(O)C[C@H]3C2)n1 | 2,265,255,862 | UWKNDPNXEDLAKB-IINYFYTJSA-N | 262.309 | 1.219 | 0 | 10 | CDAE | null | CCOC(=O)c1cccc(N2CC[C@@]3(O)C[C@H]3C2)n1 | true | CCCC(C)C1CCCC(C2CCC3(C)CC3C2)C1 | c1ccc(N2CCC3CC3C2)nc1 | 262.309 | 70.0803 | 1.2194 | 5 | 1 |
CN[C@H](c1ccnc(C)c1C)[C@]1(O)CC[C@H](C)OC1 | 2,137,007,389 | PTVKJFFTAZFJGM-VQISRLSMSA-N | 264.369 | 1.889 | 0 | 10 | CDAE | null | CN[C@H](c1ccnc(C)c1C)[C@]1(O)CC[C@H](C)OC1 | true | CCC(C1CCCC(C)C1C)C1(C)CCC(C)CC1 | c1cc(CC2CCCOC2)ccn1 | 264.369 | 75.1095 | 1.88894 | 4 | 2 |
CC[C@H](CC(=O)O)Cn1nnnc1[C@H]1CCSC1 | 149,290,638 | LRRLXOMQDFRJOT-BDAKNGLRSA-N | 270.358 | 1.395 | 0 | 10 | CDAE | null | CC[C@H](CC(=O)O)Cn1nnnc1[C@H]1CCSC1 | true | CCC(CC(C)C)CC1CCCC1C1CCCC1 | C1CC(c2nnn[nH]2)CS1 | 270.358 | 68.5338 | 1.3945 | 6 | 1 |
C[C@@H]1O[C@]2(C(=O)OC[C@@H]3CCC[C@@H](C)O3)C[C@@]1(N)C2 | 2,338,881,003 | WIHIQBCYJCQIKH-CAFXUDQZSA-N | 269.341 | 1.136 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@@H](COC(=O)[C@]23C[C@](N)(C2)[C@H](C)O3)O1 | false | CC1CCCC(CCC(C)C23CC(C)C(C)(C2)C3)C1 | O=C(OCC1CCCCO1)C12CC(CO1)C2 | 269.341 | 68.5754 | 1.136 | 5 | 1 |
Cc1nccnc1[C@H](O)[C@@H](N)CC1(CCF)CC1 | 2,074,567,220 | RXUCCNBQSZKGQO-CMPLNLGQSA-N | 253.321 | 1.676 | 0 | 10 | CDAE | null | Cc1nccnc1[C@H](O)[C@@H](N)CC1(CCF)CC1 | true | CCCC1(CC(C)C(C)C2CCCCC2C)CC1 | c1cnc(CCCC2CC2)cn1 | 253.321 | 66.5802 | 1.67562 | 4 | 2 |
O[C@@H]1[C@H]2CC[C@@](Nc3cccc4c3CCOC4)(C2)[C@H]1O | 2,235,136,421 | QQCIEGUINFKCPM-PHKINGBFSA-N | 275.348 | 1.446 | 0 | 10 | CDAE | null | O[C@@H]1[C@H]2CC[C@@](Nc3cccc4c3CCOC4)(C2)[C@H]1O | true | CC1C2CCC(CC3CCCC4CCCCC43)(C2)C1C | c1cc2c(c(NC34CCC(CC3)C4)c1)CCOC2 | 275.348 | 75.5103 | 1.4455 | 4 | 3 |
CO[C@@H]1CC[C@H]1CCC(=O)[C@@]1(O)COCC1(C)C | 2,066,908,192 | KHDOWZKHSKPDOQ-WDMOLILDSA-N | 256.342 | 1.548 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H]1CCC(=O)[C@@]1(O)COCC1(C)C | true | CCC1CCC1CCC(C)C1(C)CCCC1(C)C | O=C(CCC1CCC1)C1CCOC1 | 256.342 | 67.3118 | 1.5482 | 4 | 1 |
N[C@H](Cc1nc(-c2ncccn2)no1)C1CCCCC1 | 718,768,520 | BFELHHQSTPSEHY-LLVKDONJSA-N | 273.34 | 1.977 | 0 | 10 | CDAE | null | N[C@H](Cc1nc(-c2ncccn2)no1)C1CCCCC1 | true | CC(CC1CCC(C2CCCCC2)C1)C1CCCCC1 | c1cnc(-c2noc(CCC3CCCCC3)n2)nc1 | 273.34 | 73.5784 | 1.9767 | 6 | 1 |
CO[C@H](C)C(=O)N[C@@H](CNCc1nonc1C)CC(C)C | 1,367,415,578 | HDONDMAYEZLEFK-VXGBXAGGSA-N | 298.387 | 1.033 | 0 | 10 | CDAE | null | CO[C@H](C)C(=O)N[C@@H](CNCc1nonc1C)CC(C)C | true | CCC(C)C(C)CC(CCCC1CCCC1C)CC(C)C | c1cnon1 | 298.387 | 78.5984 | 1.03342 | 6 | 2 |
C[C@@H]1C[C@H](N(C)C(=O)COCC2CCNCC2)CCO1 | 2,153,131,852 | OPVAXYPCSQWNLX-TZMCWYRMSA-N | 284.4 | 1.029 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N(C)C(=O)COCC2CCNCC2)CCO1 | true | CC1CCCC(C(C)C(C)CCCC2CCCCC2)C1 | O=C(COCC1CCNCC1)NC1CCOCC1 | 284.4 | 77.6187 | 1.0285 | 4 | 1 |
Brc1cnn(CCN[C@@H]2[C@@H]3CCOC[C@H]32)c1 | 1,937,619,757 | PQIAWJIKZBCCLQ-GMTAPVOTSA-N | 286.173 | 1.27 | 0 | 10 | CDAE | null | Brc1cnn(CCN[C@@H]2[C@@H]3CCOC[C@H]32)c1 | true | CC1CCC(CCCC2C3CCCCC32)C1 | c1cnn(CCNC2C3CCOCC32)c1 | 286.173 | 64.1337 | 1.2701 | 4 | 1 |
CCO[C@@]1(C)C[C@H]1NC(=O)[C@@H]1CCc2cnc(C)n2C1 | 529,855,713 | GTYBDGDQDYVXTF-KYOSRNDESA-N | 277.368 | 1.438 | 0 | 10 | CDAE | null | CCO[C@@]1(C)C[C@H]1NC(=O)[C@@H]1CCc2cnc(C)n2C1 | true | CCCC1(C)CC1CC(C)C1CCC2CCC(C)C2C1 | O=C(NC1CC1)C1CCc2cncn2C1 | 277.368 | 75.3537 | 1.43762 | 4 | 1 |
O=C(CCOCC(F)(F)F)N[C@H]1C[C@H](C(=O)O)[C@H]2C[C@@H]12 | 2,354,890,592 | MJBPPOWQSPGUCE-KZVJFYERSA-N | 295.257 | 1.181 | 0 | 10 | CDAE | null | O=C(CCOCC(F)(F)F)N[C@H]1C[C@H](C(=O)O)[C@H]2C[C@H]21 | false | CC(CCCCC(C)(C)C)CC1CC(C(C)C)C2CC12 | C1CC2CC2C1 | 295.257 | 60.7615 | 1.1808 | 3 | 2 |
CC1(C)OCC[C@@H]1NC(=O)NC[C@@H](CO)c1ccccc1 | 298,032,112 | GTBNUTRBAUYAMS-KBPBESRZSA-N | 292.379 | 1.629 | 0 | 10 | CDAE | null | CC1(C)OCC[C@@H]1NC(=O)NC[C@@H](CO)c1ccccc1 | true | CCC(CCC(C)CC1CCCC1(C)C)C1CCCCC1 | O=C(NCCc1ccccc1)NC1CCOC1 | 292.379 | 81.2392 | 1.6292 | 3 | 3 |
CC[C@]1(C)N[C@@H](C)N([C@H]2CC[C@@H]3C[C@H]2CO3)C1=O | 2,312,754,639 | JUZOVABAMLQBFC-MOWSAHLDSA-N | 252.358 | 1.5 | 0 | 10 | CDAE | null | CC[C@]1(C)N[C@@H](C)N([C@H]2CC[C@@H]3C[C@H]2CO3)C1=O | true | CCC1(C)CC(C)C(C2CCC3CCC2C3)C1C | O=C1CNCN1C1CCC2CC1CO2 | 252.358 | 69.0087 | 1.5004 | 3 | 1 |
COC[C@]1(C(=O)C2COC2)CCCN1C(=O)OC(C)(C)C | 1,885,027,444 | IROQWVIACZORNI-HNNXBMFYSA-N | 299.367 | 1.618 | 0 | 10 | CDAE | null | COC[C@]1(C(=O)C2COC2)CCCN1C(=O)OC(C)(C)C | true | CCCC1(C(C)C2CCC2)CCCC1C(C)CC(C)(C)C | O=C(C1COC1)C1CCCN1 | 299.367 | 76.097 | 1.618 | 5 | 0 |
CCC(N)(CC)c1cn(CCn2nc(C)nc2C)nn1 | 2,182,587,485 | LYEPBGOQHQORIU-UHFFFAOYSA-N | 277.376 | 1.161 | 0 | 10 | CDAE | null | CCC(N)(CC)c1cn(CCn2nc(C)nc2C)nn1 | true | CCC(C)(CC)C1CCC(CCC2CC(C)CC2C)C1 | c1cn(CCn2cncn2)nn1 | 277.376 | 75.9654 | 1.16064 | 7 | 1 |
COC(=O)c1cc(C)c(C(=O)N2CC[C@H](C)[C@@H](OC)C2)o1 | 897,506,692 | GVJRZTQJQGFZLZ-CABZTGNLSA-N | 295.335 | 1.872 | 0 | 10 | CDAE | null | COC(=O)c1cc(C)c(C(=O)N2CC[C@H](C)[C@@H](OC)C2)o1 | true | CCC(C)C1CC(C)C(C(C)C2CCC(C)C(CC)C2)C1 | O=C(c1ccco1)N1CCCCC1 | 295.335 | 75.266 | 1.87162 | 5 | 0 |
CCN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O)C1CCC1 | 2,328,885,973 | UAAOAVZAOAMYDP-KXNHARMFSA-N | 267.325 | 1.266 | 0 | 10 | CDAE | null | CCN(C(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2)C1CCC1 | false | CCC(C1CCC1)C(C)C1C2CCC(C2)C1C(C)C | O=C(NC1CCC1)C1CC2CCC1O2 | 267.325 | 67.5368 | 1.2656 | 3 | 1 |
O=C(O)[C@H](F)CCNC(=O)N1CC[C@H]2[C@@H](C1)C2(F)F | 2,102,195,338 | VAYASUFHEVXHLF-XLPZGREQSA-N | 280.246 | 1.096 | 0 | 10 | CDAE | null | O=C(O)[C@H](F)CCNC(=O)N1CC[C@H]2[C@@H](C1)C2(F)F | true | CC(C)C(C)CCCC(C)C1CCC2C(C1)C2(C)C | C1CC2CC2CN1 | 280.246 | 58.6645 | 1.0958 | 2 | 2 |
C[C@@H]1OCC[C@@H]1N(C)CCOCC1CCNCC1 | 2,035,606,327 | DJKSRYVZGCHFIO-JSGCOSHPSA-N | 256.39 | 1.112 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1N(C)CCOCC1CCNCC1 | true | CC(CCCCC1CCCCC1)C1CCCC1C | C1CC(COCCNC2CCOC2)CCN1 | 256.39 | 72.8617 | 1.1118 | 4 | 1 |
C[C@@H](CN[C@@H]1CCC12CCC2)CN1CCOC1=O | 1,876,047,999 | GCRVKXVSIBUAMU-NWDGAFQWSA-N | 252.358 | 1.997 | 0 | 10 | CDAE | null | C[C@@H](CN[C@@H]1CCC12CCC2)CN1CCOC1=O | true | CC(CCC1CCC12CCC2)CC1CCCC1C | O=C1OCCN1CCCNC1CCC12CCC2 | 252.358 | 69.3937 | 1.997 | 3 | 1 |
O=C1C[C@H](CNC[C@]23CCC[C@H]2OCC3)CCN1 | 2,043,336,140 | AZCZJIOSHSDWIE-YRGRVCCFSA-N | 252.358 | 1.061 | 0 | 10 | CDAE | null | O=C1C[C@H](CNC[C@]23CCC[C@H]2OCC3)CCN1 | true | CC1CCCC(CCCC23CCCC2CCC3)C1 | O=C1CC(CNCC23CCCC2OCC3)CCN1 | 252.358 | 69.2444 | 1.0614 | 3 | 2 |
CS[C@H](C)C(=O)N[C@H](C)CCNC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 1,386,747,626 | OPRYHURNKZJAPJ-KVSVUVNWSA-N | 298.452 | 1.795 | 0 | 10 | CDAE | null | CS[C@H](C)C(=O)N[C@H](C)CCNC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 | true | CCC(C)C(C)CC(C)CCCC(C)C1CC2CC2C1 | C1CC2CC2C1 | 298.452 | 82.5294 | 1.795 | 3 | 2 |
O=C(N[C@H]1CCC[C@H]1O)c1cnccc1Br | 1,983,840,135 | HLEFBFSYFHOHEU-VHSXEESVSA-N | 285.141 | 1.487 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCC[C@H]1O)c1cnccc1Br | true | CC1CCCC1CC(C)C1CCCCC1C | O=C(NC1CCCC1)c1cccnc1 | 285.141 | 63.049 | 1.4873 | 3 | 2 |
COC(=O)c1c[nH]c(=NC[C@]2(F)C[C@@H]2C)c(C)n1 | 2,085,405,689 | DQGCSNQDDCPYPK-JVXZTZIISA-N | 253.277 | 1.154 | 0 | 10 | CDAE | null | COC(=O)c1c[nH]c(=NC[C@]2(F)C[C@@H]2C)c(C)n1 | true | CCC(C)C1CCC(CCC2(C)CC2C)C(C)C1 | c1c[nH]c(=NCC2CC2)cn1 | 253.277 | 62.7142 | 1.15352 | 4 | 1 |
CO[C@H]1C[C@@H](N[C@H]2C[C@@H](OC)C23CCC3)C[C@H]1OC | 1,875,531,767 | FSMBJXLQDLUNNB-ZUWCUPBKSA-N | 269.385 | 1.726 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](N[C@H]2C[C@@H](OC)C23CCC3)C[C@H]1OC | true | CCC1CC(CC2CC(CC)C23CCC3)CC1CC | C1CCC(NC2CCC23CCC3)C1 | 269.385 | 73.2377 | 1.726 | 4 | 1 |
CN[C@@H](CC1(C)CC1)[C@]1(O)CCCOC12CCOCC2 | 2,167,856,827 | SJZYVSCGQVONGN-XJKSGUPXSA-N | 283.412 | 1.855 | 0 | 10 | CDAE | null | CN[C@@H](CC1(C)CC1)[C@]1(O)CCCOC12CCOCC2 | true | CCC(CC1(C)CC1)C1(C)CCCCC12CCCCC2 | C1COC2(CCOCC2)C(CCC2CC2)C1 | 283.412 | 77.7255 | 1.8553 | 4 | 2 |
Cc1cc([C@@H](N)[C@H](O)c2cnc3n2CCOC3)sc1C | 2,202,950,275 | VDJGCLHILAUCOW-ZIAGYGMSSA-N | 293.392 | 1.825 | 0 | 10 | CDAE | null | Cc1cc([C@@H](N)[C@H](O)c2cnc3n2CCOC3)sc1C | true | CC1CC(C(C)C(C)C2CCC3CCCCC32)CC1C | c1csc(CCc2cnc3n2CCOC3)c1 | 293.392 | 77.5642 | 1.82504 | 6 | 2 |
CCN([C@H]1CCSC1)[C@@]1(CN)CCN(C(C)C)C1 | 2,050,782,153 | LDRUTMRAKOICMQ-UONOGXRCSA-N | 271.474 | 1.625 | 0 | 10 | CDAE | null | CCN([C@H]1CCSC1)[C@@]1(CN)CCN(C(C)C)C1 | true | CCC(C1CCCC1)C1(CC)CCC(C(C)C)C1 | C1CC(NC2CCSC2)CN1 | 271.474 | 81.2214 | 1.6254 | 4 | 1 |
CCN([C@@H]1CCCOC1)[C@]1(CN)CCOCC[C@@H]1C | 2,109,052,198 | WGACPUBRSZQCGN-ZNMIVQPWSA-N | 270.417 | 1.631 | 0 | 10 | CDAE | null | CCN([C@@H]1CCCOC1)[C@]1(CN)CCOCC[C@@H]1C | true | CCC(C1CCCCC1)C1(CC)CCCCCC1C | C1COCCC(NC2CCCOC2)C1 | 270.417 | 77.2234 | 1.6313 | 4 | 1 |
COc1nccc(C)c1[C@H](CC1CCOCC1)NN | 2,344,409,141 | JFLFYSXOJKZJRA-LBPRGKRZSA-N | 265.357 | 1.72 | 0 | 10 | CDAE | null | COc1nccc(C)c1[C@H](CC1CCOCC1)NN | true | CCC1CCCC(C)C1C(CC)CC1CCCCC1 | c1cncc(CCC2CCOCC2)c1 | 265.357 | 73.7501 | 1.71972 | 5 | 2 |
COc1c(C(=O)NC[C@H]2CCCCN2C2CC2)cnn1C | 556,821,352 | MMTGNCDKLARXNB-GFCCVEGCSA-N | 292.383 | 1.175 | 0 | 10 | CDAE | null | COc1c(C(=O)NC[C@H]2CCCCN2C2CC2)cnn1C | true | CCC1C(C)CCC1C(C)CCC1CCCCC1C1CC1 | O=C(NCC1CCCCN1C1CC1)c1cn[nH]c1 | 292.383 | 79.4602 | 1.1754 | 5 | 1 |
CC(C)CO[C@H](C)CN1CCOC[C@](C)(CN)C1 | 2,079,153,368 | DQIYQTMNDWEYEN-ZIAGYGMSSA-N | 258.406 | 1.345 | 0 | 10 | CDAE | null | CC(C)CO[C@H](C)CN1CCOC[C@](C)(CN)C1 | true | CCC1(C)CCCCC(CC(C)CCC(C)C)C1 | C1CNCCOC1 | 258.406 | 74.6724 | 1.3447 | 4 | 1 |
C[C@H]1C[C@@H]1c1ccc(CNCC2(S(N)(=O)=O)CCC2)o1 | 721,562,398 | VQTQEUJSGSGHAI-JQWIXIFHSA-N | 298.408 | 1.704 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H]1c1ccc(CNCC2(S(N)(=O)=O)CCC2)o1 | true | CC1CC1C1CCC(CCCC2(C(C)(C)C)CCC2)C1 | c1cc(C2CC2)oc1CNCC1CCC1 | 298.408 | 76.6259 | 1.7038 | 4 | 2 |
OCc1cc(F)ccc1N1C[C@H]2C[C@H](CO)[C@H]2C1 | 2,309,712,737 | CNIKKJYCJAWABZ-BREBYQMCSA-N | 251.301 | 1.383 | 0 | 10 | CDAE | null | OCc1cc(F)ccc1N1C[C@H]2C[C@H](CO)[C@H]2C1 | true | CCC1CC(C)CCC1C1CC2CC(CC)C2C1 | c1ccc(N2CC3CCC3C2)cc1 | 251.301 | 66.7086 | 1.3826 | 3 | 2 |
Cc1cc([C@@H](O)c2nc(CN)sc2C)n(C)n1 | 1,940,769,352 | JKBGJCLXZNOALM-LLVKDONJSA-N | 252.343 | 1.034 | 0 | 10 | CDAE | null | Cc1cc([C@@H](O)c2nc(CN)sc2C)n(C)n1 | true | CCC1CC(C)C(C(C)C2CC(C)CC2C)C1 | c1cc(Cc2cscn2)[nH]n1 | 252.343 | 66.7492 | 1.03384 | 6 | 2 |
Nc1ncc(C(=O)N2CCCC[C@H]2CF)cc1F | 2,063,257,408 | XPIXRDKQQWSJHG-VIFPVBQESA-N | 255.268 | 1.767 | 0 | 10 | CDAE | null | Nc1ncc(C(=O)N2CCCC[C@H]2CF)cc1F | true | CCC1CCCCC1C(C)C1CCC(C)C(C)C1 | O=C(c1cccnc1)N1CCCCC1 | 255.268 | 63.2579 | 1.7671 | 3 | 1 |
O=C(N[C@@H](CO)[C@H]1CC=CCC1)c1ccnc(O)c1 | 1,971,210,763 | KWVQCTVMMJHTEC-JQWIXIFHSA-N | 262.309 | 1.234 | 0 | 10 | CDAE | null | O=C(N[C@@H](CO)[C@H]1CC=CCC1)c1ccnc(O)c1 | true | CCC(CC(C)C1CCCC(C)C1)C1CCCCC1 | O=C(NCC1CC=CCC1)c1ccncc1 | 262.309 | 70.7228 | 1.2342 | 4 | 3 |
CC[C@@H](CN)CCOc1cc(N)ccc1C(=O)N(C)C | 2,198,872,913 | LMMLEIWNPPQBLG-LLVKDONJSA-N | 279.384 | 1.724 | 0 | 10 | CDAE | null | CC[C@@H](CN)CCOc1cc(N)ccc1C(=O)N(C)C | true | CCC(CC)CCCC1CC(C)CCC1C(C)C(C)C | c1ccccc1 | 279.384 | 81.8193 | 1.7244 | 4 | 2 |
C[C@]12CCO[C@H]1[C@](Cc1ccccn1)(OCC(=O)O)C2 | 2,290,740,025 | YWQNLYWMPKFFGN-RBSFLKMASA-N | 277.32 | 1.663 | 0 | 10 | CDAE | null | C[C@]12CCO[C@H]1[C@](Cc1ccccn1)(OCC(=O)O)C2 | true | CC(C)CCC1(CC2CCCCC2)CC2(C)CCCC21 | c1ccc(CC2CC3CCOC32)nc1 | 277.32 | 71.3408 | 1.663 | 4 | 1 |
Cn1cc([C@](C)(F)[C@@H]2CNCCO2)c(C(F)F)n1 | 2,327,552,464 | KGXZZYHRCOEKJA-KWQFWETISA-N | 263.263 | 1.531 | 0 | 10 | CDAE | null | Cn1cc([C@](C)(F)[C@@H]2CNCCO2)c(C(F)F)n1 | true | CC1CC(C(C)C)C(C(C)(C)C2CCCCC2)C1 | c1n[nH]cc1CC1CNCCO1 | 263.263 | 59.2347 | 1.5308 | 4 | 1 |
CN(Cc1csc(N(C)C)n1)Cc1cnco1 | 1,998,759,349 | MZBNZORJJSVBOA-UHFFFAOYSA-N | 252.343 | 1.829 | 0 | 10 | CDAE | null | CN(Cc1csc(N(C)C)n1)Cc1cnco1 | true | CC(CC1CCCC1)CC1CCC(C(C)C)C1 | c1ncc(CNCc2cscn2)o1 | 252.343 | 68.115 | 1.8291 | 6 | 0 |
COc1cncc([C@H](CC[C@H]2CCOC2)NN)c1C | 687,670,830 | QLDAYHOXGFPGKN-AAEUAGOBSA-N | 265.357 | 1.72 | 0 | 10 | CDAE | null | COc1cncc([C@H](CC[C@H]2CCOC2)NN)c1C | true | CCC1CCCC(C(CC)CCC2CCCC2)C1C | c1cncc(CCCC2CCOC2)c1 | 265.357 | 73.7501 | 1.71972 | 5 | 2 |
CCN[C@@H](CC(COC)COC)[C@H](O)c1cnsc1 | 1,909,741,073 | SRLXXIDHYRMGHR-QWHCGFSZSA-N | 288.413 | 1.454 | 0 | 10 | CDAE | null | CCN[C@@H](CC(COC)COC)[C@H](O)c1cnsc1 | true | CCCC(CCC)CC(CCC)C(C)C1CCCC1 | c1cnsc1 | 288.413 | 76.3975 | 1.4537 | 6 | 2 |
Cc1ccc(CNC(=O)NC[C@H](CC(=O)O)C(F)F)o1 | 2,180,003,146 | BVWBFPHQVNTTOQ-QMMMGPOBSA-N | 290.266 | 1.743 | 0 | 10 | CDAE | null | Cc1ccc(CNC(=O)NC[C@H](CC(=O)O)C(F)F)o1 | true | CC(C)CC(CCC(C)CCC1CCC(C)C1)C(C)C | c1ccoc1 | 290.266 | 65.4302 | 1.74322 | 3 | 3 |
CO[C@@H]1CCC[C@@](CN2C[C@@H]3C[C@]3(C)C2)(C(=O)O)C1 | 2,331,437,134 | QSRCBSYKLGNLGP-CTHBEMJXSA-N | 267.369 | 1.988 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@](CN2C[C@@H]3C[C@]3(C)C2)(C(=O)O)C1 | true | CCC1CCCC(CC2CC3CC3(C)C2)(C(C)C)C1 | C1CCC(CN2CC3CC3C2)CC1 | 267.369 | 71.9878 | 1.9882 | 3 | 1 |
CC(C)[C@H](N)[C@]1(CC(=O)O)CCC[C@@H](S(C)(=O)=O)C1 | 2,125,571,008 | GXDNIOHNOCAENW-KGYLQXTDSA-N | 291.413 | 1.418 | 0 | 10 | CDAE | null | CC(C)[C@H](N)[C@]1(CC(=O)O)CCC[C@@H](S(C)(=O)=O)C1 | true | CC(C)CC1(C(C)C(C)C)CCCC(C(C)(C)C)C1 | C1CCCCC1 | 291.413 | 74.599 | 1.418 | 4 | 2 |
CCCN(CCO)c1c(F)cc(C(=N)N)cc1F | 133,640,539 | ROACLKFVFIRAAV-UHFFFAOYSA-N | 257.284 | 1.458 | 0 | 10 | CDAE | null | CCCN(CCO)c1c(F)cc(C(=N)N)cc1F | true | CCCC(CCC)C1C(C)CC(C(C)C)CC1C | c1ccccc1 | 257.284 | 66.9639 | 1.45757 | 3 | 3 |
CO[C@@H]1C[C@@H]2C[C@@H](N(C)c3nc(C)cc(NN)n3)C[C@@H]21 | 2,190,333,864 | RDJKHQAHZNGFJS-WHOHXGKFSA-N | 277.372 | 1.32 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@H](N(C)c3nc(C)cc(NN)n3)C[C@@H]21 | true | CCC1CC(C)CC(C(C)C2CC3CC(CC)C3C2)C1 | c1cnc(NC2CC3CCC3C2)nc1 | 277.372 | 78.3981 | 1.32032 | 6 | 2 |
C[C@@H](CC(=O)O)CC(=O)NCC(C)(C)C(F)F | 2,296,736,428 | KTWRXOXVWLCFEQ-SSDOTTSWSA-N | 251.273 | 1.895 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)O)CC(=O)NCC(C)(C)C(F)F | true | CC(C)CC(C)CC(C)CCC(C)(C)C(C)C | 251.273 | 58.8285 | 1.8948 | 2 | 2 | |
CC(F)(F)c1cccc([C@@H](N)[C@@H](O)c2cn[nH]c2)n1 | 2,129,359,500 | LMFPTNGVJWSSQD-MNOVXSKESA-N | 268.267 | 1.65 | 0 | 10 | CDAE | null | CC(F)(F)c1cccc([C@@H](N)[C@@H](O)c2cn[nH]c2)n1 | true | CC(C1CCCC1)C(C)C1CCCC(C(C)(C)C)C1 | c1ccc(CCc2cn[nH]c2)nc1 | 268.267 | 64.2809 | 1.6498 | 4 | 3 |
C[C@@H](N1CC(CN2CCNCC2)C1)C1(C)CCCC1 | 2,228,575,256 | SKTFYXPIMWQCEL-CQSZACIVSA-N | 265.445 | 1.792 | 0 | 10 | CDAE | null | C[C@@H](N1CC(CN2CCNCC2)C1)C1(C)CCCC1 | true | CC(C1CC(CC2CCCCC2)C1)C1(C)CCCC1 | C1CCC(CN2CC(CN3CCNCC3)C2)C1 | 265.445 | 80.4097 | 1.7922 | 3 | 1 |
N[C@@H]1CCCC[C@@H]1Cn1ncc2ccccc2c1=O | 2,090,129,770 | XNVIFRUZXBQQCK-TZMCWYRMSA-N | 257.337 | 1.914 | 0 | 10 | CDAE | null | N[C@@H]1CCCC[C@@H]1Cn1ncc2ccccc2c1=O | true | CC1CCCCC1CC1CCC2CCCCC2C1C | O=c1c2ccccc2cnn1CC1CCCCC1 | 257.337 | 75.9364 | 1.914 | 4 | 1 |
CCO[C@@H]1C[C@@H]2CN(C(=O)CCC3(C)CNC3)C[C@H]21 | 2,225,941,017 | NGJLVAHUPYQJNO-JHJVBQTASA-N | 266.385 | 1.26 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@H]2CN(C(=O)CCC3(C)CNC3)C[C@H]21 | true | CCCC1CC2CC(C(C)CCC3(C)CCC3)CC12 | O=C(CCC1CNC1)N1CC2CCC2C1 | 266.385 | 73.8017 | 1.2595 | 3 | 1 |
COC(=O)C(C)(C)CS[C@]1(C(=O)O)CCN[C@@H]2C[C@@H]21 | 2,351,899,862 | TYUCYHDLOWCVAU-IGJMFERPSA-N | 287.381 | 1.124 | 0 | 10 | CDAE | null | COC(=O)C(C)(C)CS[C@]1(C(=O)O)CCN[C@@H]2C[C@@H]21 | true | CCC(C)C(C)(C)CCC1(C(C)C)CCCC2CC21 | C1CNC2CC2C1 | 287.381 | 73.1365 | 1.124 | 5 | 2 |
COC(=O)c1cc(Cl)c2nnc(CCCN(C)C)n2c1 | 2,151,317,191 | ZFQSZCXSLWVWLG-UHFFFAOYSA-N | 296.758 | 1.664 | 0 | 10 | CDAE | null | COC(=O)c1cc(Cl)c2nnc(CCCN(C)C)n2c1 | true | CCC(C)C1CC(C)C2CCC(CCCC(C)C)C2C1 | c1ccn2cnnc2c1 | 296.758 | 76.2115 | 1.6635 | 6 | 0 |
C[C@@H]1CCOC[C@@]1(Cc1cc[nH]c(=N)c1)OCCCN | 2,294,500,242 | KOLRHKVHLOKOPV-IUODEOHRSA-N | 279.384 | 1.197 | 0 | 10 | CDAE | null | C[C@@H]1CCOC[C@@]1(Cc1cc[nH]c(=N)c1)OCCCN | true | CCCCCC1(CC2CCCC(C)C2)CCCCC1C | N=c1cc(CC2CCCOC2)cc[nH]1 | 279.384 | 77.3058 | 1.19727 | 4 | 3 |
CCN[C@@](CC)(CSCCCCCOC)C(N)=O | 2,259,250,749 | WHBGQQIATIABKF-ZDUSSCGKSA-N | 276.446 | 1.78 | 0 | 10 | CDAE | null | CCN[C@@](CC)(CSCCCCCOC)C(N)=O | true | CCCCCCCCCC(CC)(CCC)C(C)C | 276.446 | 78.9451 | 1.7799 | 4 | 2 | |
O=C(O)C1=CC[C@H](NC(=O)[C@@H]2COc3ccccc3O2)C1 | 864,164,098 | ZRCIYDBKPROHST-GWCFXTLKSA-N | 289.287 | 1.116 | 0 | 10 | CDAE | null | O=C(O)C1=CC[C@H](NC(=O)[C@@H]2COc3ccccc3O2)C1 | true | CC(C)C1CCC(CC(C)C2CCC3CCCCC3C2)C1 | O=C(NC1CC=CC1)C1COc2ccccc2O1 | 289.287 | 73.2365 | 1.116 | 4 | 2 |
CCN[C@@H]1CCCC[C@@H]1S(=O)(=O)N=[S@](C)(=O)CC | 2,028,679,036 | WROBIFCPZUIGTI-VGTOOOLASA-N | 296.458 | 1.355 | 0 | 10 | CDAE | null | CCN[C@@H]1CCCC[C@@H]1S(=O)(=O)N=[S@](C)(=O)CC | true | CCCC1CCCCC1C(C)(C)CC(C)(C)CC | C1CCCCC1 | 296.458 | 75.6759 | 1.3546 | 4 | 1 |
COC(=O)[C@@H]1CC[C@H](C)[C@@H](NCCN2CC[C@@H](C)C2)C1 | 2,290,373,625 | OWMBMCCMPSJKFE-BARDWOONSA-N | 282.428 | 1.896 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@H](C)[C@@H](NCCN2CC[C@@H](C)C2)C1 | true | CCC(C)C1CCC(C)C(CCCC2CCC(C)C2)C1 | C1CCC(NCCN2CCCC2)CC1 | 282.428 | 80.5327 | 1.8956 | 4 | 1 |
O=C1CC(CC(=O)Nc2nnc(Cc3ccccc3)o2)C1 | 1,850,029,980 | QQAGYOHMBKTPGN-UHFFFAOYSA-N | 285.303 | 1.968 | 0 | 10 | CDAE | null | O=C1CC(CC(=O)Nc2nnc(Cc3ccccc3)o2)C1 | true | CC1CC(CC(C)CC2CCC(CC3CCCCC3)C2)C1 | O=C1CC(CC(=O)Nc2nnc(Cc3ccccc3)o2)C1 | 285.303 | 74.5237 | 1.9681 | 5 | 1 |
CCNc1cncc(N2[C@H]3CCNC[C@H]2COC3)c1 | 2,139,677,038 | IKAPQZMVISZKRU-JSGCOSHPSA-N | 262.357 | 1.081 | 0 | 10 | CDAE | null | CCNc1cncc(N2[C@H]3CCNC[C@H]2COC3)c1 | true | CCCC1CCCC(C2C3CCCCC2CCC3)C1 | c1cncc(N2C3CCNCC2COC3)c1 | 262.357 | 76.7614 | 1.0805 | 5 | 2 |
C[C@@H](CN1CCOCC1)N[C@@H](C)[C@@]1(C)CC1(F)F | 2,052,607,266 | VOLPOAXDMODHHQ-SDDRHHMPSA-N | 262.344 | 1.731 | 0 | 10 | CDAE | null | C[C@H](N[C@@H](C)CN1CCOCC1)[C@@]1(C)CC1(F)F | false | CC(CC1CCCCC1)CC(C)C1(C)CC1(C)C | C(CN1CCOCC1)NCC1CC1 | 262.344 | 66.9897 | 1.7305 | 3 | 1 |
CCCC[C@@H](C)N(C)S(=O)(=O)c1occc1CO | 723,213,162 | ICCQLRUKEKJIGF-SNVBAGLBSA-N | 275.37 | 1.971 | 0 | 10 | CDAE | null | CCCC[C@@H](C)N(C)S(=O)(=O)c1occc1CO | true | CCCCC(C)C(C)C(C)(C)C1CCCC1CC | c1ccoc1 | 275.37 | 68.5666 | 1.9711 | 4 | 1 |
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