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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@H]1CCCC[C@@H]1NCCN1C[C@@H]2CCO[C@@H]2C1 | 2,309,505,906 | PMTHOKPPJLZKCV-ZQDZILKHSA-N | 252.402 | 1.875 | 0 | 10 | CDAE | null | C[C@H]1CCCC[C@@H]1NCCN1C[C@@H]2CCO[C@@H]2C1 | true | CC1CCCCC1CCCC1CC2CCCC2C1 | C1CCC(NCCN2CC3CCOC3C2)CC1 | 252.402 | 73.7097 | 1.8754 | 3 | 1 |
CCCN1[C@H](C)CN(C(=O)C[C@H](N)CC)C[C@H]1C | 2,066,761,695 | BYIXOADDCDRTFM-JHJVBQTASA-N | 255.406 | 1.445 | 0 | 10 | CDAE | null | CCCN1[C@H](C)CN(C(=O)C[C@H](N)CC)C[C@H]1C | true | CCCC1C(C)CC(C(C)CC(C)CC)CC1C | C1CNCCN1 | 255.406 | 75.3844 | 1.445 | 3 | 1 |
CC(C)CNCc1cccc(OC[C@@H]2CNC(=O)O2)c1 | 62,731,510 | AOWONOWPTJCAKI-AWEZNQCLSA-N | 278.352 | 1.919 | 0 | 10 | CDAE | null | CC(C)CNCc1cccc(OC[C@@H]2CNC(=O)O2)c1 | true | CC(C)CCCC1CCCC(CCC2CCC(C)C2)C1 | O=C1NCC(COc2ccccc2)O1 | 278.352 | 76.7534 | 1.9194 | 4 | 2 |
N=C(NO)[C@H]1CCN(c2ccc(C(F)(F)F)nn2)C1 | 694,607,806 | MRVNOCIDWIFCMJ-LURJTMIESA-N | 275.234 | 1.278 | 0 | 10 | CDAE | null | N=C(NO)[C@H]1CCN(c2ccc(C(F)(F)F)nn2)C1 | true | CCC(C)C1CCC(C2CCC(C(C)(C)C)CC2)C1 | c1cnnc(N2CCCC2)c1 | 275.234 | 60.0029 | 1.27777 | 5 | 3 |
CCc1nccnc1[C@@H](O)C1(N)CC2(CC(F)C2)C1 | 2,273,653,656 | KMQXMPPEYRTDHD-WDQYXPKUSA-N | 265.332 | 1.682 | 0 | 10 | CDAE | null | CCc1nccnc1[C@@H](O)C1(N)CC2(CC(F)C2)C1 | true | CCC1CCCCC1C(C)C1(C)CC2(CC(C)C2)C1 | c1cnc(CC2CC3(CCC3)C2)cn1 | 265.332 | 69.0852 | 1.682 | 4 | 2 |
O=C(NCC1(CO)CC2(CCC2)C1)c1ccncc1 | 279,238,087 | ZSWQGKICVWCEQW-UHFFFAOYSA-N | 260.337 | 1.754 | 0 | 10 | CDAE | null | O=C(NCC1(CO)CC2(CCC2)C1)c1ccncc1 | true | CCC1(CCC(C)C2CCCCC2)CC2(CCC2)C1 | O=C(NCC1CC2(CCC2)C1)c1ccncc1 | 260.337 | 71.607 | 1.7542 | 3 | 2 |
COC(=O)Cc1ccc(CNCCC(=O)NC(C)C)s1 | 135,754,268 | DJIRQRKQGMANNL-UHFFFAOYSA-N | 298.408 | 1.468 | 0 | 10 | CDAE | null | COC(=O)Cc1ccc(CNCCC(=O)NC(C)C)s1 | true | CCC(C)CC1CCC(CCCCC(C)CC(C)C)C1 | c1ccsc1 | 298.408 | 79.6414 | 1.4679 | 5 | 2 |
O=C(c1nnc2ccc(Br)cn12)N1CCCC1 | 1,155,674,130 | LZQCACDDWQZAKQ-UHFFFAOYSA-N | 295.14 | 1.728 | 0 | 10 | CDAE | null | O=C(c1nnc2ccc(Br)cn12)N1CCCC1 | true | CC1CCC2CCC(C(C)C3CCCC3)C2C1 | O=C(c1nnc2ccccn12)N1CCCC1 | 295.14 | 65.8245 | 1.7278 | 4 | 0 |
CC1(C)[C@@H](CNC(=O)C[C@H]2N[C@H]3CC[C@H]2C3)C[C@H]1O | 2,120,492,011 | LOLUVUMVQCYXCB-OBPIAQAESA-N | 266.385 | 1.04 | 0 | 10 | CDAE | null | CC1(C)[C@@H](CNC(=O)C[C@H]2N[C@H]3CC[C@H]2C3)C[C@H]1O | true | CC(CCC1CC(C)C1(C)C)CC1CC2CCC1C2 | O=C(CC1NC2CCC1C2)NCC1CCC1 | 266.385 | 73.5742 | 1.0402 | 3 | 3 |
COCCn1ncc(NC2C[C@H]3C[C@@H]3C2)c(Cl)c1=O | 397,611,899 | CJTDKBCMMMUZPC-RKDXNWHRSA-N | 283.759 | 1.754 | 0 | 10 | CDAE | null | COCCn1ncc(NC2C[C@H]3C[C@@H]3C2)c(Cl)c1=O | true | CCCCC1CCC(CC2CC3CC3C2)C(C)C1C | O=c1cc(NC2CC3CC3C2)cn[nH]1 | 283.759 | 73.6247 | 1.7535 | 5 | 1 |
Cn1nnc(C(F)(F)F)c1[C@H](N)[C@@H]1CC(C)(C)CN1 | 2,107,808,334 | DLBVBSMWKAXXQH-NKWVEPMBSA-N | 277.294 | 1.222 | 0 | 10 | CDAE | null | Cn1nnc(C(F)(F)F)c1[C@H](N)[C@@H]1CC(C)(C)CN1 | true | CC1CCC(C(C)(C)C)C1C(C)C1CCC(C)(C)C1 | c1nn[nH]c1CC1CCCN1 | 277.294 | 63.1221 | 1.2218 | 5 | 2 |
CCN[C@@H]1C[C@@H]2COC[C@@H]2[C@@H]1N1CCC(F)(F)[C@@H]1C | 2,115,419,020 | XQGGZGCPTMGGBJ-OFTGVCEQSA-N | 274.355 | 1.729 | 0 | 10 | CDAE | null | CCN[C@@H]1C[C@@H]2COC[C@@H]2[C@@H]1N1CCC(F)(F)[C@@H]1C | true | CCCC1CC2CCCC2C1C1CCC(C)(C)C1C | C1CCN(C2CCC3COCC32)C1 | 274.355 | 69.4007 | 1.7289 | 3 | 1 |
CCCn1cnc([C@H](OCCN)c2ccnnc2)c1 | 2,276,259,539 | RZRQHBQZOQETLF-CYBMUJFWSA-N | 261.329 | 1.148 | 0 | 10 | CDAE | null | CCCn1cnc([C@H](OCCN)c2ccnnc2)c1 | true | CCCCC(C1CCCCC1)C1CCC(CCC)C1 | c1cc(Cc2c[nH]cn2)cnn1 | 261.329 | 71.3994 | 1.1478 | 6 | 1 |
CCNC[C@@H](COC)OCC12CC(C[C@H](C)O1)C2 | 2,319,601,610 | ZUYPGVSCWPBJLR-AHPWVWPOSA-N | 257.374 | 1.585 | 0 | 10 | CDAE | null | CCNC[C@@H](COC)OCC12CC(C[C@H](C)O1)C2 | true | CCCCC(CCC)CCC12CC(C)CC(C1)C2 | C1CC2CC(C2)O1 | 257.374 | 70.7787 | 1.5851 | 4 | 1 |
C[C@H](C(=O)N1CCCC1)N1CC(CCCC(=O)O)C1 | 2,089,113,469 | HZSSTYALDHBENX-LLVKDONJSA-N | 268.357 | 1.184 | 0 | 10 | CDAE | null | C[C@H](C(=O)N1CCCC1)N1CC(CCCC(=O)O)C1 | true | CC(C)CCCC1CC(C(C)C(C)C2CCCC2)C1 | O=C(CN1CCC1)N1CCCC1 | 268.357 | 71.8258 | 1.184 | 3 | 1 |
CN(C)[C@H]1[C@@H]2CN(C(=O)c3ccc(N)c(Cl)c3)C[C@@H]21 | 384,872,150 | IPQHUANUVATQQO-IWIIMEHWSA-N | 279.771 | 1.554 | 0 | 10 | CDAE | null | CN(C)[C@H]1[C@@H]2CN(C(=O)c3ccc(N)c(Cl)c3)C[C@@H]21 | true | CC(C)C1C2CC(C(C)C3CCC(C)C(C)C3)CC21 | O=C(c1ccccc1)N1CC2CC2C1 | 279.771 | 76.2229 | 1.5542 | 3 | 1 |
COC(=O)CCN1CCN(C/C=C\Cl)[C@@H](C)C1 | 588,384,265 | QATIGLWBBSMQMY-MZBZXASESA-N | 260.765 | 1.308 | 0 | 10 | CDAE | null | COC(=O)CCN1CCN(C/C=C\Cl)[C@@H](C)C1 | true | CCC(C)CCC1CCC(CCCC)C(C)C1 | C1CNCCN1 | 260.765 | 69.101 | 1.3081 | 4 | 0 |
COc1cc(C)c([C@H](O)CNCCSC)cn1 | 1,946,556,542 | DGTPUYXELDYGGX-LLVKDONJSA-N | 256.371 | 1.385 | 0 | 10 | CDAE | null | COc1cc(C)c([C@H](O)CNCCSC)cn1 | true | CCCCCCC(C)C1CCC(CC)CC1C | c1ccncc1 | 256.371 | 71.7375 | 1.38462 | 5 | 2 |
CCCCNCC1CC(NC(=O)Cn2ccccc2=O)C1 | 1,717,392,517 | FXSAIMPVOGECGL-UHFFFAOYSA-N | 291.395 | 1.133 | 0 | 10 | CDAE | null | CCCCNCC1CC(NC(=O)Cn2ccccc2=O)C1 | true | CCCCCCC1CC(CC(C)CC2CCCCC2C)C1 | O=C(Cn1ccccc1=O)NC1CCC1 | 291.395 | 83.1344 | 1.1328 | 4 | 2 |
CCCOCCOC(=O)O[C@@H]1C[C@H]2CC[C@@H](N2)[C@@H]1F | 2,134,119,080 | HBDHRYQYZCMEDA-KKOKHZNYSA-N | 275.32 | 1.797 | 0 | 10 | CDAE | null | CCCOCCOC(=O)O[C@@H]1C[C@H]2CC[C@@H](N2)[C@@H]1F | true | CCCCCCCC(C)CC1CC2CCC(C2)C1C | C1CC2CCC(C1)N2 | 275.32 | 66.7897 | 1.7972 | 5 | 1 |
Cc1ccccc1NC(=O)N1CCO[C@H](C(C)(C)O)C1 | 1,968,249,922 | GSIJNKHQKWDADA-ZDUSSCGKSA-N | 278.352 | 1.999 | 0 | 10 | CDAE | null | Cc1ccccc1NC(=O)N1CCO[C@H](C(C)(C)O)C1 | true | CC1CCCCC1CC(C)C1CCCC(C(C)(C)C)C1 | O=C(Nc1ccccc1)N1CCOCC1 | 278.352 | 77.8085 | 1.99862 | 3 | 2 |
CC1(C)CN(CC2(O)CCSCC2)CC[C@@H]1O | 660,373,690 | QSVRXTXULYIDKF-NSHDSACASA-N | 259.415 | 1.337 | 0 | 10 | CDAE | null | CC1(C)CN(CC2(O)CCSCC2)CC[C@@H]1O | true | CC1CCC(CC2(C)CCCCC2)CC1(C)C | C1CCN(CC2CCSCC2)CC1 | 259.415 | 72.3536 | 1.3373 | 4 | 2 |
C[C@H](C(=O)NC[C@@H](C)N1CCC1)[C@@H](N)c1ccccc1 | 2,159,244,478 | HJHGQOPJQXXTMD-VNHYZAJKSA-N | 275.396 | 1.533 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC[C@@H](C)N1CCC1)[C@@H](N)c1ccccc1 | true | CC(CCC(C)C(C)C(C)C1CCCCC1)C1CCC1 | O=C(CCc1ccccc1)NCCN1CCC1 | 275.396 | 81.1961 | 1.5329 | 3 | 2 |
NC[C@@H]1CCCC[C@@]1(NCC1CCCC1)C(=O)O | 2,326,423,457 | TUQXCHODDLNNDZ-JSGCOSHPSA-N | 254.374 | 1.739 | 0 | 10 | CDAE | null | NC[C@@H]1CCCC[C@@]1(NCC1CCCC1)C(=O)O | true | CCC1CCCCC1(CCC1CCCC1)C(C)C | C1CCC(NCC2CCCC2)CC1 | 254.374 | 71.3399 | 1.7385 | 3 | 3 |
COC(=O)c1csc(S(=O)(=O)N2CC(C)C2)c1 | 336,296,351 | FCDARYNDJUSXES-UHFFFAOYSA-N | 275.351 | 1.175 | 0 | 10 | CDAE | null | COC(=O)c1csc(S(=O)(=O)N2CC(C)C2)c1 | true | CCC(C)C1CCC(C(C)(C)C2CC(C)C2)C1 | O=S(=O)(c1cccs1)N1CCC1 | 275.351 | 63.5813 | 1.1751 | 5 | 0 |
C[C@@H](O)CCCCOC[C@@H]1COC2(CCC2)CO1 | 2,317,210,649 | DKXARWWYGRBNEY-CHWSQXEVSA-N | 258.358 | 1.892 | 0 | 10 | CDAE | null | C[C@@H](O)CCCCOC[C@@H]1COC2(CCC2)CO1 | true | CC(C)CCCCCCC1CCC2(CCC2)CC1 | C1CC2(C1)COCCO2 | 258.358 | 68.6248 | 1.8922 | 4 | 1 |
C[C@H](Nc1nccc(C(=O)O)c1N)c1cncn1C | 2,099,546,932 | WJBNSKUSQFJABX-ZETCQYMHSA-N | 261.285 | 1.269 | 0 | 10 | CDAE | null | C[C@H](Nc1nccc(C(=O)O)c1N)c1cncn1C | true | CC(C)C1CCCC(CC(C)C2CCCC2C)C1C | c1ccc(NCc2cnc[nH]2)nc1 | 261.285 | 70.8544 | 1.2686 | 6 | 3 |
CNc1nccnc1CN1C[C@H](C)C[C@@H](C)CC1=O | 2,095,164,023 | ZJNZTAQYBMXHQR-GHMZBOCLSA-N | 262.357 | 1.913 | 0 | 10 | CDAE | null | CNc1nccnc1CN1C[C@H](C)C[C@@H](C)CC1=O | true | CCC1CCCCC1CC1CC(C)CC(C)CC1C | O=C1CCCCCN1Cc1cnccn1 | 262.357 | 74.5577 | 1.9129 | 4 | 1 |
Cc1ccc2cc(N3CCC(N)(CO)CC3)ccc2n1 | 2,162,671,061 | OWCHUMQCCWXKFQ-UHFFFAOYSA-N | 271.364 | 1.833 | 0 | 10 | CDAE | null | Cc1ccc2cc(N3CCC(N)(CO)CC3)ccc2n1 | true | CCC1(C)CCC(C2CCC3CC(C)CCC3C2)CC1 | c1cnc2ccc(N3CCCCC3)cc2c1 | 271.364 | 81.9312 | 1.83322 | 4 | 2 |
CN(C(=O)[C@@H]1[C@@H]2NCCO[C@H]21)C1CC(CC2CC2)C1 | 2,225,557,382 | MFBHVMDJVGAFQD-LSUUEXMVSA-N | 264.369 | 1.01 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1[C@@H]2NCCO[C@H]21)C1CC(CC2CC2)C1 | true | CC(C1CC(CC2CC2)C1)C(C)C1C2CCCCC21 | O=C(NC1CC(CC2CC2)C1)C1C2NCCOC21 | 264.369 | 71.6437 | 1.0103 | 3 | 1 |
COCC1CCC(N2C[C@H]3C[C@@]3(C(=O)O)C2)CC1 | 1,918,823,321 | NAQBFRWRYJUVAY-YFTKGUKSSA-N | 253.342 | 1.598 | 0 | 10 | CDAE | null | COCC1CCC(N2C[C@H]3C[C@@]3(C(=O)O)C2)CC1 | true | CCCC1CCC(C2CC3CC3(C(C)C)C2)CC1 | C1CCC(N2CC3CC3C2)CC1 | 253.342 | 67.3708 | 1.5981 | 3 | 1 |
O=C([C@H]1CC2(CC2)CO1)N1CCCC12CCC(O)CC2 | 2,202,040,608 | VJVKURAGYCPMOR-MFOWVQHXSA-N | 279.38 | 1.852 | 0 | 10 | CDAE | null | O=C([C@H]1CC2(CC2)CO1)N1CCCC12CCC(O)CC2 | true | CC1CCC2(CCCC2C(C)C2CCC3(CC3)C2)CC1 | O=C(C1CC2(CC2)CO1)N1CCCC12CCCCC2 | 279.38 | 74.1768 | 1.8516 | 3 | 1 |
C=C/C(C)=C\CC(=O)NC1CN(C(=O)CCSCC)C1 | 1,721,367,089 | SFPRIEZYNODEHA-SDQBBNPISA-N | 296.436 | 1.979 | 0 | 10 | CDAE | null | C=C/C(C)=C\CC(=O)NC1CN(C(=O)CCSCC)C1 | true | CCCCCC(C)C1CC(CC(C)CCC(C)CC)C1 | C1CNC1 | 296.436 | 84.6977 | 1.979 | 3 | 1 |
COC1([C@@H](N)CN(C)Cc2ccsn2)CCCC1 | 2,052,486,455 | HFHOSBHMFZEUTC-LBPRGKRZSA-N | 269.414 | 1.861 | 0 | 10 | CDAE | null | COC1([C@@H](N)CN(C)Cc2ccsn2)CCCC1 | true | CCC1(C(C)CC(C)CC2CCCC2)CCCC1 | c1cc(CNCCC2CCCC2)ns1 | 269.414 | 74.6314 | 1.8614 | 5 | 1 |
CC1(C)OCCC[C@@H]1C(=O)N1C[C@@H](F)C[C@H]1C(=O)O | 2,130,459,547 | GHSUFMJYQAKLOE-AEJSXWLSSA-N | 273.304 | 1.215 | 0 | 10 | CDAE | null | CC1(C)OCCC[C@@H]1C(=O)N1C[C@@H](F)C[C@H]1C(=O)O | true | CC1CC(C(C)C)C(C(C)C2CCCCC2(C)C)C1 | O=C(C1CCCOC1)N1CCCC1 | 273.304 | 65.4048 | 1.2152 | 3 | 1 |
CC(C)n1cn[nH]c1=N[C@@H](C(=O)O)[C@H]1CC=CCC1 | 2,227,968,218 | SERJIBGSNDDQAX-WDEREUQCSA-N | 264.329 | 1.502 | 0 | 10 | CDAE | null | CC(C)n1cn[nH]c1=N[C@@H](C(=O)O)[C@H]1CC=CCC1 | true | CC(C)C1CCCC1CC(C(C)C)C1CCCCC1 | C1=CCC(CN=c2[nH]cn[nH]2)CC1 | 264.329 | 70.4305 | 1.5023 | 4 | 2 |
CCN[C@@H](C)[C@H](CC)N(C)CCc1cnn(C)c1 | 2,218,688,974 | WLDYIXIZCTXMQK-JSGCOSHPSA-N | 252.406 | 1.671 | 0 | 10 | CDAE | null | CCN[C@@H](C)[C@H](CC)N(C)CCc1cnn(C)c1 | true | CCCC(C)C(CC)C(C)CCC1CCC(C)C1 | c1cn[nH]c1 | 252.406 | 76.7597 | 1.671 | 4 | 1 |
c1nn2c(c1N[C@H]1CCO[C@]13CCOC3)OCCC2 | 2,228,901,957 | PDNNXLIVDNDRMM-AAEUAGOBSA-N | 265.313 | 1.026 | 0 | 10 | CDAE | null | c1nn2c(c1N[C@H]1CCO[C@]13CCOC3)OCCC2 | true | C1CCC2C(C1)CCC2CC1CCCC12CCCC2 | c1nn2c(c1NC1CCOC13CCOC3)OCCC2 | 265.313 | 68.4857 | 1.0255 | 6 | 1 |
CC[C@@H](N)Cc1ccc(N(C)Cc2ccnnc2)cn1 | 2,290,044,501 | XCNLODXPRBVQJF-CYBMUJFWSA-N | 271.368 | 1.788 | 0 | 10 | CDAE | null | CC[C@@H](N)Cc1ccc(N(C)Cc2ccnnc2)cn1 | true | CCC(C)CC1CCC(C(C)CC2CCCCC2)CC1 | c1cncc(NCc2ccnnc2)c1 | 271.368 | 80.3464 | 1.7878 | 5 | 1 |
CSC[C@H](NC(=O)C[C@H](N)CC(C)(C)C)C(=O)O | 2,040,053,648 | JJSNOJFMLHPLDD-IUCAKERBSA-N | 276.402 | 1.072 | 0 | 10 | CDAE | null | CSC[C@H](NC(=O)C[C@H](N)CC(C)(C)C)C(=O)O | true | CCCC(CC(C)CC(C)CC(C)(C)C)C(C)C | 276.402 | 74.6129 | 1.0724 | 4 | 3 | |
O=C(O)CSCC(=O)NCC1CC(C(F)(F)F)C1 | 1,965,878,373 | JVHBCCOFVUMTNU-UHFFFAOYSA-N | 285.287 | 1.509 | 0 | 10 | CDAE | null | O=C(O)CSCC(=O)NCC1CC(C(F)(F)F)C1 | true | CC(C)CCCC(C)CCC1CC(C(C)(C)C)C1 | C1CCC1 | 285.287 | 60.2395 | 1.5089 | 3 | 2 |
CCn1cccc1C(=O)N[C@H]1CCNC2(CCC2)C1 | 36,855,660 | LVWIAQAOTUEUCM-LBPRGKRZSA-N | 261.369 | 1.913 | 0 | 10 | CDAE | null | CCn1cccc1C(=O)N[C@H]1CCNC2(CCC2)C1 | true | CCC1CCCC1C(C)CC1CCCC2(CCC2)C1 | O=C(NC1CCNC2(CCC2)C1)c1ccc[nH]1 | 261.369 | 75.1789 | 1.9125 | 3 | 2 |
C[C@@]1(C[C@H](N)c2cn(C3CC3)nn2)CCCOC1 | 2,072,562,283 | WLRQMVXZFRSZCD-AAEUAGOBSA-N | 250.346 | 1.82 | 0 | 10 | CDAE | null | C[C@@]1(C[C@H](N)c2cn(C3CC3)nn2)CCCOC1 | true | CC(CC1(C)CCCCC1)C1CCC(C2CC2)C1 | c1c(CCC2CCCOC2)nnn1C1CC1 | 250.346 | 67.9984 | 1.8196 | 5 | 1 |
CC(C)C[C@H](CNC(=O)C[C@@H]1CCCCN1)C(=O)O | 694,428,134 | DVLVCIPMROFUGB-NEPJUHHUSA-N | 270.373 | 1.382 | 0 | 10 | CDAE | null | CC(C)C[C@H](CNC(=O)C[C@@H]1CCCCN1)C(=O)O | true | CC(C)CC(CCC(C)CC1CCCCC1)C(C)C | C1CCNCC1 | 270.373 | 73.8492 | 1.3817 | 3 | 3 |
COc1ccnc([C@@H](N)[C@]2(O)C[C@H]3C[C@@H]2C[C@H]3OC)c1 | 2,354,417,439 | LUGIGWUAVBGQEH-ZXMBVREDSA-N | 278.352 | 1.266 | 0 | 10 | CDAE | null | COc1ccnc([C@@H](N)[C@]2(O)C[C@H]3C[C@@H]2C[C@H]3OC)c1 | true | CCC1CCCC(C(C)C2(C)CC3CC2CC3CC)C1 | c1ccc(CC2CC3CCC2C3)nc1 | 278.352 | 74.2952 | 1.266 | 5 | 2 |
CCCNCCOCCN(CC)[C@@H]1CCCOC1 | 2,028,843,463 | NEYLZRAJZWMDSC-CQSZACIVSA-N | 258.406 | 1.504 | 0 | 10 | CDAE | null | CCCNCCOCCN(CC)[C@@H]1CCCOC1 | true | CCCCCCCCCC(CC)C1CCCCC1 | C1CCOCC1 | 258.406 | 75.0677 | 1.5035 | 4 | 1 |
COC[C@H](C[C@@]1(OCC(=O)O)CN2CC[C@H]1C2)C(C)C | 2,291,948,925 | TVZNEXPMBCQHMU-KCQAQPDRSA-N | 285.384 | 1.471 | 0 | 10 | CDAE | null | COC[C@H](C[C@@]1(OCC(=O)O)CN2CC[C@H]1C2)C(C)C | true | CCCC(CC1(CCC(C)C)CC2CCC1C2)C(C)C | C1CN2CCC1C2 | 285.384 | 75.6868 | 1.4706 | 4 | 1 |
O=C(NC1CCOCC1)C1(CCF)CCNCC1 | 2,082,230,829 | HFOJEEIQYNFAJG-UHFFFAOYSA-N | 258.337 | 1.011 | 0 | 10 | CDAE | null | O=C(NC1CCOCC1)C1(CCF)CCNCC1 | true | CCCC1(C(C)CC2CCCCC2)CCCCC1 | O=C(NC1CCOCC1)C1CCNCC1 | 258.337 | 67.1124 | 1.011 | 3 | 2 |
COc1cccc(OC)c1C(=O)NC[C@@H](C)C[C@@H](C)N | 398,632,355 | MVYOQTUPLFVEQN-WDEREUQCSA-N | 280.368 | 1.807 | 0 | 10 | CDAE | null | COc1cccc(OC)c1C(=O)NC[C@@H](C)C[C@@H](C)N | true | CCC1CCCC(CC)C1C(C)CCC(C)CC(C)C | c1ccccc1 | 280.368 | 79.3096 | 1.807 | 4 | 2 |
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(C2CCC2)C1 | 2,172,067,989 | OLUAPUUXMRWRTL-HNNXBMFYSA-N | 274.364 | 1.521 | 0 | 10 | CDAE | null | N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC(C2CCC2)C1 | true | CC1CCC(CC(C)C(C)C2CC(C3CCC3)C2)CC1 | O=C(CCc1ccccc1)N1CC(C2CCC2)C1 | 274.364 | 77.1972 | 1.5205 | 3 | 2 |
CCO[C@H](C(=O)N(C)[C@@H](C)CNCCO)c1ccccc1 | 1,268,098,795 | WMTUTAMJEFEEDR-ZFWWWQNUSA-N | 294.395 | 1.193 | 0 | 10 | CDAE | null | CCO[C@H](C(=O)N(C)[C@@H](C)CNCCO)c1ccccc1 | true | CCCCCC(C)C(C)C(C)C(CCC)C1CCCCC1 | c1ccccc1 | 294.395 | 82.9965 | 1.193 | 4 | 2 |
CCC(C)(C)NC(=O)N1CCOCC[C@@H]1COC | 2,042,996,453 | UFSZKWZHKWLGTE-LLVKDONJSA-N | 258.362 | 1.622 | 0 | 10 | CDAE | null | CCC(C)(C)NC(=O)N1CCOCC[C@@H]1COC | true | CCCC1CCCCCC1C(C)CC(C)(C)CC | C1CNCCOC1 | 258.362 | 70.7077 | 1.6219 | 3 | 1 |
O=C(/C=C/c1ccccc1F)N[C@@H]1COC[C@H]1C(=O)O | 90,361,626 | JEPHRHWPRIKYGI-PLWSPRCSSA-N | 279.267 | 1.055 | 0 | 10 | CDAE | null | O=C(/C=C/c1ccccc1F)N[C@@H]1COC[C@H]1C(=O)O | true | CC(CC1CCCC1C(C)C)CCC1CCCCC1C | O=C(C=Cc1ccccc1)NC1CCOC1 | 279.267 | 69.3095 | 1.0547 | 3 | 2 |
CCCn1cc([C@@H]2[C@H](NCC)CCN2CC2CC2)nn1 | 714,495,371 | AHYBVKJUWBDKNV-HIFRSBDPSA-N | 277.416 | 1.823 | 0 | 10 | CDAE | null | CCCn1cc([C@@H]2[C@H](NCC)CCN2CC2CC2)nn1 | true | CCCC1CCC(C2C(CCC)CCC2CC2CC2)C1 | c1[nH]nnc1C1CCCN1CC1CC1 | 277.416 | 79.4327 | 1.823 | 5 | 1 |
COC12CC(C(=O)[C@@](C)(O)c3csnc3C)(C1)C2 | 2,321,717,268 | XLSQGUOMILWSPN-HIFPTAJRSA-N | 267.35 | 1.797 | 0 | 10 | CDAE | null | COC12CC(C(=O)[C@@](C)(O)c3csnc3C)(C1)C2 | true | CCC12CC(C(C)C(C)(C)C3CCCC3C)(C1)C2 | O=C(Cc1cnsc1)C12CC(C1)C2 | 267.35 | 67.4528 | 1.79722 | 5 | 1 |
CN(C)CCCC(C)(C)NC(=O)[C@]12C[C@H](N)C[C@H]1C2 | 713,204,125 | YVIWGMKAFMHODS-YWPYICTPSA-N | 267.417 | 1.35 | 0 | 10 | CDAE | null | CN(C)CCCC(C)(C)NC(=O)[C@]12C[C@H](N)C[C@H]1C2 | true | CC(C)CCCC(C)(C)CC(C)C12CC(C)CC1C2 | C1CC2CC2C1 | 267.417 | 77.7591 | 1.3504 | 3 | 2 |
COCCNC[C@H](C)CNC(=O)c1cc(C2CC2)no1 | 1,568,196,084 | BSAVNNVAZGOWJC-JTQLQIEISA-N | 281.356 | 1.154 | 0 | 10 | CDAE | null | COCCNC[C@H](C)CNC(=O)c1cc(C2CC2)no1 | true | CCCCCCC(C)CCC(C)C1CCC(C2CC2)C1 | c1cc(C2CC2)no1 | 281.356 | 74.7209 | 1.1539 | 5 | 2 |
C[C@H]1C[C@@H](O)CN(C(=O)N[C@@H]2CCCN3CCCC[C@H]23)C1 | 1,414,687,854 | DBLNMDORDZYPOP-GBJTYRQASA-N | 295.427 | 1.416 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](O)CN(C(=O)N[C@@H]2CCCN3CCCC[C@H]23)C1 | true | CC1CC(C)CC(C(C)CC2CCCC3CCCCC32)C1 | O=C(NC1CCCN2CCCCC12)N1CCCCC1 | 295.427 | 82.1265 | 1.4156 | 3 | 2 |
CCc1cc(C(=O)N[C@@H]2CO[C@H]3CNC[C@@H]23)sc1C | 2,121,649,934 | NJLHQTDUGZBPPI-TUAOUCFPSA-N | 280.393 | 1.336 | 0 | 10 | CDAE | null | CCc1cc(C(=O)N[C@@H]2CO[C@H]3CNC[C@H]32)sc1C | false | CCC1CC(C(C)CC2CCC3CCCC32)CC1C | O=C(NC1COC2CNCC12)c1cccs1 | 280.393 | 75.7879 | 1.33552 | 4 | 2 |
C[C@@H]1CNCCC[C@]1(C(=O)O)N1CC[C@@H]2CCC[C@H]21 | 2,348,610,974 | QPOCVKPLMPCJIB-COMQUAJESA-N | 266.385 | 1.704 | 0 | 10 | CDAE | null | C[C@@H]1CNCCC[C@]1(C(=O)O)N1CC[C@@H]2CCC[C@H]21 | true | CC(C)C1(C2CCC3CCCC32)CCCCCC1C | C1CNCCC(N2CCC3CCCC32)C1 | 266.385 | 74.0865 | 1.7037 | 3 | 2 |
Cc1ccc(F)c(CNCCC[C@@H]2NC(=O)NC2=O)c1 | 2,150,326,496 | HUIJMRQHBIBIKB-LBPRGKRZSA-N | 279.315 | 1.212 | 0 | 10 | CDAE | null | Cc1ccc(F)c(CNCCC[C@@H]2NC(=O)NC2=O)c1 | true | CC1CCC(C)C(CCCCCC2CC(C)CC2C)C1 | O=C1NC(=O)C(CCCNCc2ccccc2)N1 | 279.315 | 72.5401 | 1.21192 | 3 | 3 |
COC1([C@H](CN)N2CC[C@H]3OCC[C@@H]3C2)CCCCC1 | 724,838,270 | JMWNRDMPCQRTIX-KFWWJZLASA-N | 282.428 | 1.774 | 0 | 10 | CDAE | null | COC1([C@H](CN)N2CC[C@H]3OCC[C@@H]3C2)CCCCC1 | true | CCC(C1CCC2CCCC2C1)C1(CC)CCCCC1 | C1CCC(CN2CCC3OCCC3C2)CC1 | 282.428 | 79.7044 | 1.7738 | 4 | 1 |
CO[C@H]1CCC[C@@H]1Nc1cc(C(N)=O)c(N)cc1F | 50,377,492 | JDTZGMJYXYMSEY-JQWIXIFHSA-N | 267.304 | 1.486 | 0 | 10 | CDAE | null | CO[C@H]1CCC[C@@H]1Nc1cc(C(N)=O)c(N)cc1F | true | CCC1CCCC1CC1CC(C(C)C)C(C)CC1C | c1ccc(NC2CCCC2)cc1 | 267.304 | 71.389 | 1.4862 | 4 | 3 |
COc1ccc([C@@H](O)[C@]23CC[C@H]2CCN3)c(OC)c1 | 2,328,719,183 | LCRSKKKYOCVGIT-VQISRLSMSA-N | 263.337 | 1.879 | 0 | 10 | CDAE | null | COc1ccc([C@@H](O)[C@]23CC[C@H]2CCN3)c(OC)c1 | true | CCC1CCC(C(C)C23CCCC2CC3)C(CC)C1 | c1ccc(CC23CCC2CCN3)cc1 | 263.337 | 72.5805 | 1.8793 | 4 | 2 |
Cc1nnn(C)c1[C@](C)(OCCC(=O)O)[C@H]1CCCO1 | 2,292,252,658 | SHLFQPKCCPSRNT-ZWNOBZJWSA-N | 283.328 | 1.009 | 0 | 10 | CDAE | null | Cc1nnn(C)c1[C@](C)(OCCC(=O)O)[C@H]1CCCO1 | true | CC(C)CCCC(C)(C1CCCC1)C1C(C)CCC1C | c1nn[nH]c1CC1CCCO1 | 283.328 | 70.2708 | 1.00902 | 6 | 1 |
Cc1nsc2ncnc(NCCC[S@@](C)=O)c12 | 302,367,152 | OHEICCPRZTUEAH-QGZVFWFLSA-N | 270.383 | 1.575 | 0 | 10 | CDAE | null | Cc1nsc2ncnc(NCCC[S@@](C)=O)c12 | true | CC(C)CCCCC1CCCC2CCC(C)C12 | c1ncc2cnsc2n1 | 270.383 | 71.9871 | 1.57522 | 6 | 1 |
CCN1CCN=C1N[C@H](C[S@@](C)=O)C(C)(C)C | 2,307,299,332 | LVWLMPGAZBIWKN-BMLIUANNSA-N | 259.419 | 1.061 | 0 | 10 | CDAE | null | CCN1CCN=C1N[C@H](C[S@@](C)=O)C(C)(C)C | true | CCC1CCCC1CC(CC(C)C)C(C)(C)C | C1=NCCN1 | 259.419 | 74.8611 | 1.0607 | 4 | 1 |
CCN(C(=O)N1CCC[C@@]1(COC)C(=O)O)C1CCC1 | 706,853,076 | QMGVMEWXURCEHS-CQSZACIVSA-N | 284.356 | 1.546 | 0 | 10 | CDAE | null | CCN(C(=O)N1CCC[C@@]1(COC)C(=O)O)C1CCC1 | true | CCCC1(C(C)C)CCCC1C(C)C(CC)C1CCC1 | O=C(NC1CCC1)N1CCCC1 | 284.356 | 73.5978 | 1.5464 | 3 | 1 |
CC1=CCN(C(=O)[C@H]2CC(F)(F)[C@@H]2C(=O)O)CC1 | 2,054,181,810 | FUUIEADPUYRNOA-IUCAKERBSA-N | 259.252 | 1.521 | 0 | 10 | CDAE | null | CC1=CCN(C(=O)[C@H]2CC(F)(F)[C@@H]2C(=O)O)CC1 | true | CC1CCC(C(C)C2CC(C)(C)C2C(C)C)CC1 | O=C(C1CCC1)N1CC=CCC1 | 259.252 | 59.1338 | 1.521 | 2 | 1 |
NC[C@H]1C=CCCN1C(=O)CCOc1ccccc1 | 2,125,941,182 | JZJMLSZHIUDRRW-CYBMUJFWSA-N | 260.337 | 1.571 | 0 | 10 | CDAE | null | NC[C@H]1C=CCCN1C(=O)CCOc1ccccc1 | true | CCC1CCCCC1C(C)CCCC1CCCCC1 | O=C(CCOc1ccccc1)N1CC=CCC1 | 260.337 | 74.8664 | 1.5713 | 3 | 1 |
COC[C@@]1(CN2CCC[C@H](CCF)C2)CCNC1 | 689,443,804 | CAHYABVUNVHEEX-KGLIPLIRSA-N | 258.381 | 1.684 | 0 | 10 | CDAE | null | COC[C@@]1(CN2CCC[C@H](CCF)C2)CCNC1 | true | CCCC1CCCC(CC2(CCC)CCCC2)C1 | C1CCN(CC2CCNC2)CC1 | 258.381 | 71.5517 | 1.6841 | 3 | 1 |
COCC12CC(C[C@H](N)[C@H](O)[C@@H]3CC[C@@H](C)C3)(CO1)C2 | 2,206,024,797 | BCDZUQVKKZXRBM-SPGNZJCFSA-N | 283.412 | 1.697 | 0 | 10 | CDAE | null | COCC12CC(C[C@H](N)[C@H](O)[C@@H]3CC[C@@H](C)C3)(CO1)C2 | true | CCCC12CCC(CC(C)C(C)C3CCC(C)C3)(C1)C2 | C1CCC(CCCC23COC(C2)C3)C1 | 283.412 | 77.3302 | 1.6965 | 4 | 2 |
CC(=O)N1CC[C@@H](NC(=O)N2CC[C@@H]2C2CCCC2)C1 | 895,929,626 | IQMVHBVTMSKTKI-ZIAGYGMSSA-N | 279.384 | 1.581 | 0 | 10 | CDAE | null | CC(=O)N1CC[C@@H](NC(=O)N2CC[C@@H]2C2CCCC2)C1 | true | CC(C)C1CCC(CC(C)C2CCC2C2CCCC2)C1 | O=C(NC1CCNC1)N1CCC1C1CCCC1 | 279.384 | 76.2597 | 1.5813 | 2 | 1 |
CC[C@H]1CCOC[C@]1(O)CC1(CS(C)(=O)=O)CC1 | 2,035,059,582 | CIIJZFLPGMFVOW-WCQYABFASA-N | 276.398 | 1.379 | 0 | 10 | CDAE | null | CC[C@H]1CCOC[C@]1(O)CC1(CS(C)(=O)=O)CC1 | true | CCC1CCCCC1(C)CC1(CC(C)(C)C)CC1 | C1COCC(CC2CC2)C1 | 276.398 | 70.1616 | 1.3789 | 4 | 1 |
C[C@@H]1CC[C@H](NC(=O)c2cccn2CC(=O)O)[C@@H]1C | 92,723,950 | KTJIIUGHTZECDX-MXWKQRLJSA-N | 264.325 | 1.737 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C)CC[C@@H]1NC(=O)c1cccn1CC(=O)O | false | CC(C)CC1CCCC1C(C)CC1CCC(C)C1C | O=C(NC1CCCC1)c1ccc[nH]1 | 264.325 | 70.884 | 1.7371 | 3 | 2 |
CCn1cnc(C(=O)N2CC[C@@H](C3CC3)[C@H]2C(=O)O)c1 | 2,156,253,573 | CYMJTOBRSWYDQQ-JQWIXIFHSA-N | 277.324 | 1.228 | 0 | 10 | CDAE | null | CCn1cnc(C(=O)N2CC[C@@H](C3CC3)[C@H]2C(=O)O)c1 | true | CCC1CCC(C(C)C2CCC(C3CC3)C2C(C)C)C1 | O=C(c1c[nH]cn1)N1CCC(C2CC2)C1 | 277.324 | 71.1923 | 1.2283 | 4 | 1 |
C[C@H]1C[C@@H](CN(C)C(=O)C2=CCNCC2)CCO1 | 2,043,427,442 | HODPWCXUENNJNW-RYUDHWBXSA-N | 252.358 | 1.18 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](CN(C)C(=O)C2=CCNCC2)CCO1 | true | CC1CCCC(CC(C)C(C)C2CCCCC2)C1 | O=C(NCC1CCOCC1)C1=CCNCC1 | 252.358 | 71.3447 | 1.1796 | 3 | 1 |
COCCOCCN[C@H]1CCN(C(=O)C2CC3(CC3)C2)C1 | 1,480,116,724 | YCEPHHQYHKDFMC-AWEZNQCLSA-N | 296.411 | 1.03 | 0 | 10 | CDAE | null | COCCOCCN[C@H]1CCN(C(=O)C2CC3(CC3)C2)C1 | true | CCCCCCCCC1CCC(C(C)C2CC3(CC3)C2)C1 | O=C(C1CC2(CC2)C1)N1CCCC1 | 296.411 | 80.0737 | 1.0301 | 4 | 1 |
CN(CCNC(=O)C1CCC1)Cc1cn(CC2CC2)nn1 | 1,420,167,370 | HNPMEDQPRXZUMV-UHFFFAOYSA-N | 291.399 | 1.036 | 0 | 10 | CDAE | null | CN(CCNC(=O)C1CCC1)Cc1cn(CC2CC2)nn1 | true | CC(CCCC(C)C1CCC1)CC1CCC(CC2CC2)C1 | O=C(NCCNCc1cn(CC2CC2)nn1)C1CCC1 | 291.399 | 79.4307 | 1.0362 | 5 | 1 |
COc1ncc([C@@H](CN)N2CCCC(C)(C)C2)cn1 | 2,266,808,355 | XQOBPGXQFAIFHB-GFCCVEGCSA-N | 264.373 | 1.607 | 0 | 10 | CDAE | null | COc1ncc([C@@H](CN)N2CCCC(C)(C)C2)cn1 | true | CCC1CCC(C(CC)C2CCCC(C)(C)C2)CC1 | c1ncc(CN2CCCCC2)cn1 | 264.373 | 74.9674 | 1.607 | 5 | 1 |
COC[C@H](CN(C)[C@H](CN)[C@H]1CCCOC1(C)C)OC | 2,187,195,298 | NJIGWBYRKAACNP-BFHYXJOUSA-N | 288.432 | 1.112 | 0 | 10 | CDAE | null | COC[C@H](CN(C)[C@H](CN)[C@H]1CCCOC1(C)C)OC | true | CCCC(CC)CC(C)C(CC)C1CCCCC1(C)C | C1CCOCC1 | 288.432 | 80.9004 | 1.1121 | 5 | 1 |
N[C@@H]1CCCC[C@H]1CC(=O)NC[C@@H]1CCCC[C@H]1O | 2,331,082,288 | ZLYZVTBHSBEWQU-IGQOVBAYSA-N | 268.401 | 1.561 | 0 | 10 | CDAE | null | N[C@@H]1CCCC[C@H]1CC(=O)NC[C@@H]1CCCC[C@H]1O | true | CC(CCC1CCCCC1C)CC1CCCCC1C | O=C(CC1CCCCC1)NCC1CCCCC1 | 268.401 | 75.5249 | 1.5613 | 3 | 3 |
CCOC(=O)[C@@H]1CCC[C@@H](CNC(C)(C)COC)O1 | 1,879,456,296 | DAFSSVKSZWFCME-RYUDHWBXSA-N | 273.373 | 1.502 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1CCC[C@@H](CNC(C)(C)COC)O1 | true | CCCC(C)C1CCCC(CCC(C)(C)CCC)C1 | C1CCOCC1 | 273.373 | 73.1027 | 1.5018 | 5 | 1 |
CCCNc1nccnc1S(=O)(=O)N1[C@H]2CCC[C@H]1C2 | 2,286,415,418 | IOOGEZDKOGPQKG-QWRGUYRKSA-N | 296.396 | 1.614 | 0 | 10 | CDAE | null | CCCNc1nccnc1S(=O)(=O)N1[C@H]2CCC[C@H]1C2 | true | CCCCC1CCCCC1C(C)(C)C1C2CCCC1C2 | O=S(=O)(c1cnccn1)N1C2CCCC1C2 | 296.396 | 75.8815 | 1.614 | 5 | 1 |
CN[C@@H]1CCOC[C@H]1CCOC[C@H]1CCCCO1 | 2,050,556,890 | ZCLLYUMCYKMSKC-MGPQQGTHSA-N | 257.374 | 1.587 | 0 | 10 | CDAE | null | CN[C@@H]1CCOC[C@H]1CCOC[C@H]1CCCCO1 | true | CCC1CCCCC1CCCCC1CCCCC1 | C1CCC(COCCC2CCCOC2)OC1 | 257.374 | 70.8007 | 1.5867 | 4 | 1 |
c1ncn(CCCO[C@@H]2CCC[C@@H]3CNCC[C@H]32)n1 | 2,225,485,479 | HMGSVTIQQGUAEV-MGPQQGTHSA-N | 264.373 | 1.463 | 0 | 10 | CDAE | null | c1ncn(CCCO[C@@H]2CCC[C@@H]3CNCC[C@H]32)n1 | true | C1CCC(CCCCC2CCCC3CCCCC23)C1 | c1ncn(CCCOC2CCCC3CNCCC32)n1 | 264.373 | 72.6967 | 1.463 | 5 | 1 |
COC(=O)[C@H](NCCCO)c1ccc(O)c(Cl)c1 | 2,028,431,335 | CANDLXWKOCJPAH-LLVKDONJSA-N | 273.716 | 1.232 | 0 | 10 | CDAE | null | COC(=O)[C@H](NCCCO)c1ccc(O)c(Cl)c1 | true | CCCCCC(C(C)CC)C1CCC(C)C(C)C1 | c1ccccc1 | 273.716 | 67.5793 | 1.2317 | 5 | 3 |
CCCOCCCOc1cnn(C)c1CNCCOC | 2,149,023,787 | AAQSOOMLDBYBQX-UHFFFAOYSA-N | 285.388 | 1.352 | 0 | 10 | CDAE | null | CCCOCCCOc1cnn(C)c1CNCCOC | true | CCCCCCCCC1CCC(C)C1CCCCCC | c1cn[nH]c1 | 285.388 | 78.0127 | 1.3516 | 6 | 1 |
CCOC(=O)[C@H](N)[C@H](OC)c1ccc(F)c(F)c1F | 1,952,245,558 | ASEKOKOUTUPAON-GHMZBOCLSA-N | 277.242 | 1.682 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](N)[C@H](OC)c1ccc(F)c(F)c1F | true | CCCC(C)C(C)C(CC)C1CCC(C)C(C)C1C | c1ccccc1 | 277.242 | 60.6744 | 1.6818 | 4 | 1 |
C[C@@H](O)[C@H]1CCCN1[C@]1(C(=O)O)CCOC(C)(C)C1 | 2,345,626,766 | UCBMWLDDEUKYQI-JTNHKYCSSA-N | 271.357 | 1.244 | 0 | 10 | CDAE | null | C[C@@H](O)[C@H]1CCCN1[C@]1(C(=O)O)CCOC(C)(C)C1 | true | CC(C)C1CCCC1C1(C(C)C)CCCC(C)(C)C1 | C1CCN(C2CCOCC2)C1 | 271.357 | 71.0406 | 1.244 | 4 | 2 |
CC[C@]1(CN2CC3(CCOCC3)C2)CCCNC1 | 310,877,640 | TZJBPRURUJOHJN-AWEZNQCLSA-N | 252.402 | 1.879 | 0 | 10 | CDAE | null | CC[C@]1(CN2CC3(CCOCC3)C2)CCCNC1 | true | CCC1(CC2CC3(CCCCC3)C2)CCCCC1 | C1CNCC(CN2CC3(CCOCC3)C2)C1 | 252.402 | 73.7537 | 1.8786 | 3 | 1 |
C[C@H]1[C@H](C)CCCN1[C@@](C)(C(=O)O)C1CCNCC1 | 2,346,193,517 | FHGVFOPYMBGFHI-TYNCELHUSA-N | 268.401 | 1.95 | 0 | 10 | CDAE | null | C[C@@H]1CCCN([C@@](C)(C(=O)O)C2CCNCC2)[C@H]1C | false | CC1CCCC(C(C)(C(C)C)C2CCCCC2)C1C | C1CCN(CC2CCNCC2)CC1 | 268.401 | 76.2005 | 1.9497 | 3 | 2 |
CC[C@H](NC(=O)[C@@H]1CCNC[C@@H]1OC)C1CCCC1 | 1,970,934,672 | SRZNGYNUZVXGEA-RDBSUJKOSA-N | 268.401 | 1.696 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)[C@@H]1CCNC[C@@H]1OC)C1CCCC1 | true | CCC(CC(C)C1CCCCC1CC)C1CCCC1 | O=C(NCC1CCCC1)C1CCNCC1 | 268.401 | 75.9534 | 1.6959 | 3 | 2 |
C[C@H](NC(=O)[C@@]1(N)C[C@@H](O)C1(C)C)c1cccc(F)c1 | 2,193,519,287 | MJKYDCZMCDPJHI-UAKXVISKSA-N | 280.343 | 1.491 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@@]1(N)C[C@@H](O)C1(C)C)c1cccc(F)c1 | true | CC1CCCC(C(C)CC(C)C2(C)CC(C)C2(C)C)C1 | O=C(NCc1ccccc1)C1CCC1 | 280.343 | 74.2809 | 1.4912 | 3 | 3 |
C[C@@H]1[C@H](C(=O)O)CCN1C[C@@H]1COC2(C)CC1C2 | 2,316,004,389 | DRHXLSLZLRVJHE-BCXZHAGTSA-N | 253.342 | 1.597 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](C(=O)O)CCN1C[C@@H]1COC2(C)CC1C2 | true | CC(C)C1CCC(CC2CCC3(C)CC2C3)C1C | C1CCN(CC2COC3CC2C3)C1 | 253.342 | 67.3488 | 1.5965 | 3 | 1 |
CCCNCCc1csc(N2CC(n3cccn3)C2)n1 | 707,440,120 | OLBSBRCZYBYSDI-UHFFFAOYSA-N | 291.424 | 1.943 | 0 | 10 | CDAE | null | CCCNCCc1csc(N2CC(n3cccn3)C2)n1 | true | CCCCCCC1CCC(C2CC(C3CCCC3)C2)C1 | c1cnn(C2CN(c3nccs3)C2)c1 | 291.424 | 82.4557 | 1.943 | 6 | 1 |
Cc1c(C(=O)NCC2(CCO)CC2)oc2c1C(=O)CCC2 | 187,950,182 | UTVRMZLULBCYCW-UHFFFAOYSA-N | 291.347 | 1.999 | 0 | 10 | CDAE | null | Cc1c(C(=O)NCC2(CCO)CC2)oc2c1C(=O)CCC2 | true | CCCC1(CCC(C)C2CC3CCCC(C)C3C2C)CC1 | O=C(NCC1CC1)c1cc2c(o1)CCCC2=O | 291.347 | 76.4165 | 1.99942 | 4 | 2 |
N[C@@H](C[C@H]1CCCO1)C(=O)c1ccc(Cl)cn1 | 2,213,561,160 | XUOIUQDTNUWHAR-ZJUUUORDSA-N | 254.717 | 1.814 | 0 | 10 | CDAE | null | N[C@@H](C[C@H]1CCCO1)C(=O)c1ccc(Cl)cn1 | true | CC1CCC(C(C)C(C)CC2CCCC2)CC1 | O=C(CCC1CCCO1)c1ccccn1 | 254.717 | 65.1439 | 1.8141 | 4 | 1 |
CCCc1nsc([C@@H](O)[C@H](N)C(C)(F)F)n1 | 1,986,634,830 | OPVIYPADGUSPFV-BQBZGAKWSA-N | 251.302 | 1.507 | 0 | 10 | CDAE | null | CCCc1nsc([C@@H](O)[C@H](N)C(C)(F)F)n1 | true | CCCC1CCC(C(C)C(C)C(C)(C)C)C1 | c1ncsn1 | 251.302 | 57.4602 | 1.5065 | 5 | 2 |
C[C@H](N)Cc1cnccc1N(C)[C@@H]1CO[C@@H](C2CC2)C1 | 2,281,200,451 | RONBYRUYAPVHFD-HZUKXOBISA-N | 275.396 | 1.975 | 0 | 10 | CDAE | null | C[C@H](N)Cc1cnccc1N(C)[C@@H]1CO[C@@H](C2CC2)C1 | true | CC(C)CC1CCCCC1C(C)C1CCC(C2CC2)C1 | c1cc(NC2COC(C3CC3)C2)ccn1 | 275.396 | 80.8624 | 1.975 | 4 | 1 |
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