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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CSC1(CNC(=O)CO[C@H](C)c2nccn2C)CCC1 | 345,382,649 | GCZDAOSTXHYXHX-LLVKDONJSA-N | 297.424 | 1.9 | 0 | 10 | CDAE | null | CSC1(CNC(=O)CO[C@H](C)c2nccn2C)CCC1 | true | CCC1(CCC(C)CCC(C)C2CCCC2C)CCC1 | O=C(COCc1ncc[nH]1)NCC1CCC1 | 297.424 | 80.6817 | 1.8996 | 5 | 1 |
CCOC[C@H]1CCN(CCc2csc(N)n2)C1 | 707,565,912 | XJOULNLUUBQWFN-JTQLQIEISA-N | 255.387 | 1.626 | 0 | 10 | CDAE | null | CCOC[C@H]1CCN(CCc2csc(N)n2)C1 | true | CCCCC1CCC(CCC2CCC(C)C2)C1 | c1nc(CCN2CCCC2)cs1 | 255.387 | 71.2704 | 1.6262 | 5 | 1 |
CC=C[C@@H](NCC)[C@](C)(O)CS(=O)(=O)C(C)(C)C | 2,051,033,546 | CHGYDQREHORJBQ-DGCLKSJQSA-N | 277.43 | 1.505 | 0 | 10 | CDAE | null | CC=C[C@@H](NCC)[C@](C)(O)CS(=O)(=O)C(C)(C)C | true | CCCC(CCC)C(C)(C)CC(C)(C)C(C)(C)C | 277.43 | 76.4423 | 1.5049 | 4 | 2 | |
NC[C@@H](N=c1[nH]ccn2ncc(N)c12)C1CCCCC1 | 2,281,281,552 | DWUWTNRAZKQYMV-GFCCVEGCSA-N | 274.372 | 1.053 | 0 | 10 | CDAE | null | NC[C@@H](N=c1[nH]ccn2ncc(N)c12)C1CCCCC1 | true | CCC(CC1CCCC2CCC(C)C21)C1CCCCC1 | c1cc2c(=NCC3CCCCC3)[nH]ccn2n1 | 274.372 | 78.9355 | 1.0529 | 5 | 3 |
COCCNCC1(C[C@@H](O)CN(C)C)CCSCC1 | 2,089,738,609 | YWUCOZFDLLPXJD-CYBMUJFWSA-N | 290.473 | 1.048 | 0 | 10 | CDAE | null | COCCNCC1(C[C@@H](O)CN(C)C)CCSCC1 | true | CCCCCCC1(CC(C)CC(C)C)CCCCC1 | C1CCSCC1 | 290.473 | 82.9155 | 1.0484 | 5 | 2 |
CC1(F)CC(CN2CCC[C@@H](CS(C)(=O)=O)C2)C1 | 2,065,834,908 | KMHANHYMSQGRRP-PNESKVBLSA-N | 277.405 | 1.881 | 0 | 10 | CDAE | null | CC1(F)CC(CN2CCC[C@@H](CS(C)(=O)=O)C2)C1 | true | CC(C)(C)CC1CCCC(CC2CC(C)(C)C2)C1 | C1CCN(CC2CCC2)CC1 | 277.405 | 71.1118 | 1.8812 | 3 | 0 |
CN[C@@H](c1cn(C)nc1C(F)F)[C@H]1[C@@H]2COC[C@@H]21 | 2,327,511,407 | WRCDYYWUKCPNDG-JLIMGVALSA-N | 257.284 | 1.511 | 0 | 10 | CDAE | null | CN[C@@H](c1cn(C)nc1C(F)F)[C@H]1[C@@H]2COC[C@@H]21 | true | CCC(C1CC(C)CC1C(C)C)C1C2CCCC21 | c1n[nH]cc1CC1C2COCC21 | 257.284 | 61.2547 | 1.5106 | 4 | 1 |
O[C@H]1[C@@H]2C[C@H](CCN2CCC=Cc2ccccc2)[C@H]1O | 2,199,533,002 | STZIDHZSOQQXTE-NXOAAHMSSA-N | 273.376 | 1.906 | 0 | 10 | CDAE | null | O[C@@H]1[C@H]2CCN(CCC=Cc3ccccc3)[C@@H](C2)[C@@H]1O | false | CC1C2CCC(CCCCC3CCCCC3)C(C2)C1C | C(=Cc1ccccc1)CCN1CCC2CCC1C2 | 273.376 | 80.1916 | 1.9059 | 3 | 2 |
CO[C@@H]1CCC[C@@H]2CN(C[C@@H](NC(C)C)C(=O)O)C[C@@H]21 | 2,150,934,988 | DTVPHSRLJNKTBP-XJFOESAGSA-N | 284.4 | 1.185 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@H]2CN(C[C@@H](NC(C)C)C(=O)O)C[C@@H]21 | true | CCC1CCCC2CC(CC(CC(C)C)C(C)C)CC12 | C1CCC2CNCC2C1 | 284.4 | 77.7635 | 1.1845 | 4 | 2 |
CCN(C(=O)[C@@H](C)[C@H]1CCCCO1)C(C)(C)C(=O)O | 711,845,829 | GZVSNGQIKFTIOR-WDEREUQCSA-N | 271.357 | 1.903 | 0 | 10 | CDAE | null | CCN(C(=O)[C@@H](C)[C@H]1CCCCO1)C(C)(C)C(=O)O | true | CCC(C(C)C(C)C1CCCCC1)C(C)(C)C(C)C | C1CCOCC1 | 271.357 | 71.8568 | 1.9033 | 3 | 1 |
COC[C@H]1C[C@H](O)[C@@H](NCCC23COCC(C2)C3)C1 | 2,274,731,628 | WTNJHHHIUOUQNX-FVEONMQPSA-N | 269.385 | 1.179 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@H](NCCC23COCC(C2)C3)[C@@H](O)C1 | false | CCCC1CC(C)C(CCCC23CCCC(C2)C3)C1 | C1CCC(NCCC23COCC(C2)C3)C1 | 269.385 | 72.9905 | 1.1786 | 4 | 2 |
COCCCN1CCOC[C@H]1CNC(=O)[C@H](C)C(C)C | 1,673,065,047 | LGOFUKLXDFSOIK-ZIAGYGMSSA-N | 286.416 | 1.132 | 0 | 10 | CDAE | null | COCCCN1CCOC[C@H]1CNC(=O)[C@H](C)C(C)C | true | CCCCCC1CCCCC1CCC(C)C(C)C(C)C | C1COCCN1 | 286.416 | 79.6847 | 1.132 | 4 | 1 |
O=C(N[C@H]1CC12CCNCC2)N1CCC[C@H](CCF)C1 | 612,994,007 | FJRQXGVWSINGHG-OLZOCXBDSA-N | 283.391 | 1.91 | 0 | 10 | CDAE | null | O=C(N[C@H]1CC12CCNCC2)N1CCC[C@H](CCF)C1 | true | CCCC1CCCC(C(C)CC2CC23CCCCC3)C1 | O=C(NC1CC12CCNCC2)N1CCCCC1 | 283.391 | 76.3624 | 1.9097 | 2 | 2 |
C[C@H]1c2c(cnn2C)CN1c1nc2sccn2c1CN | 2,168,501,685 | BJMNOLIVBQDYOO-QMMMGPOBSA-N | 288.38 | 1.669 | 0 | 10 | CDAE | null | C[C@H]1c2c(cnn2C)CN1c1nc2sccn2c1CN | true | CCC1C2CCCC2CC1C1CC2CCC(C)C2C1C | c1cn2cc(N3Cc4cn[nH]c4C3)nc2s1 | 288.38 | 78.7664 | 1.6692 | 7 | 1 |
Cc1c(N)cc(C(=O)N(C)c2ccncn2)cc1F | 2,116,301,786 | RRTFZCNKWUJTGL-UHFFFAOYSA-N | 260.272 | 1.783 | 0 | 10 | CDAE | null | Cc1c(N)cc(C(=O)N(C)c2ccncn2)cc1F | true | CC1CC(C(C)C(C)C2CCCCC2)CC(C)C1C | O=C(Nc1ccncn1)c1ccccc1 | 260.272 | 70.3149 | 1.78292 | 4 | 1 |
C[C@H](N(C)c1ccc(=N)[nH]n1)C(F)(F)C(F)(F)F | 2,062,153,449 | YPZIKIWKKLBNBK-YFKPBYRVSA-N | 270.205 | 1.911 | 0 | 10 | CDAE | null | C[C@H](N(C)c1ccc(=N)[nH]n1)C(F)(F)C(F)(F)F | true | CC1CCC(C(C)C(C)C(C)(C)C(C)(C)C)CC1 | N=c1cccn[nH]1 | 270.205 | 53.3094 | 1.91147 | 3 | 2 |
CO[C@]1(CN)C[C@H](CNCC[C@@H]2C[C@H]2C2CC2)C1 | 2,058,968,244 | AHUOSCFMHVGCME-RZFFKMDDSA-N | 252.402 | 1.766 | 0 | 10 | CDAE | null | CO[C@]1(CN)C[C@H](CNCC[C@@H]2C[C@H]2C2CC2)C1 | true | CCC1(CC)CC(CCCCC2CC2C2CC2)C1 | C1CC(CNCCC2CC2C2CC2)C1 | 252.402 | 73.3261 | 1.7661 | 3 | 2 |
C=C/C(C)=C\CC(=O)N1CCC[C@](O)(CN(C)C)C1 | 614,065,694 | SFVZEYGDSVDWAG-QLBUUCPGSA-N | 266.385 | 1.424 | 0 | 10 | CDAE | null | C=C/C(C)=C\CC(=O)N1CCC[C@](O)(CN(C)C)C1 | true | CCC(C)CCC(C)C1CCCC(C)(CC(C)C)C1 | C1CCNCC1 | 266.385 | 77.8888 | 1.4239 | 3 | 1 |
COc1ncc([C@]2(F)CCCCC[C@H]2N)c(OC)n1 | 2,277,611,273 | KXNLPKJODRVGIM-ZWNOBZJWSA-N | 269.32 | 1.95 | 0 | 10 | CDAE | null | COc1ncc([C@]2(F)CCCCC[C@H]2N)c(OC)n1 | true | CCC1CCC(C2(C)CCCCCC2C)C(CC)C1 | c1ncc(C2CCCCCC2)cn1 | 269.32 | 68.9824 | 1.95 | 5 | 1 |
CN(C1CC2(CC(CN)C2)C1)[C@H]1CCOC[C@@H]1F | 2,066,669,825 | NERAWAUXXWWZJF-SCUKAZRWSA-N | 256.365 | 1.563 | 0 | 10 | CDAE | null | CN(C1CC2(CC(CN)C2)C1)[C@H]1CCOC[C@@H]1F | true | CCC1CC2(C1)CC(C(C)C1CCCCC1C)C2 | C1CC2(C1)CC(NC1CCOCC1)C2 | 256.365 | 69.1164 | 1.5627 | 3 | 1 |
CC[C@H](N)[C@@H](F)c1nc(Br)cn1C | 1,954,496,444 | PJPWLEMZBYNFMS-CAHLUQPWSA-N | 250.115 | 1.931 | 0 | 10 | CDAE | null | CC[C@H](N)[C@@H](F)c1nc(Br)cn1C | true | CCC(C)C(C)C1CC(C)CC1C | c1c[nH]cn1 | 250.115 | 53.0234 | 1.9305 | 3 | 1 |
CCOC(=O)[C@@H]1C[C@H]1C(=O)NCCC[C@@H]1C[C@H]1C | 2,312,231,898 | HAVJGQHDHXFTKX-DDHJBXDOSA-N | 253.342 | 1.738 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1C[C@H]1C(=O)NCCC[C@@H]1C[C@H]1C | true | CCCC(C)C1CC1C(C)CCCCC1CC1C | O=C(NCCCC1CC1)C1CC1 | 253.342 | 67.7447 | 1.738 | 3 | 1 |
O[C@]1(c2cn3c(n2)COCC3)CCOC12CCCC2 | 2,088,222,201 | YCDOGQWDQPIIHA-AWEZNQCLSA-N | 264.325 | 1.334 | 0 | 10 | CDAE | null | O[C@]1(c2cn3c(n2)COCC3)CCOC12CCCC2 | true | CC1(C2CC3CCCCC3C2)CCCC12CCCC2 | c1c(C2CCOC23CCCC3)nc2n1CCOC2 | 264.325 | 67.5478 | 1.334 | 5 | 1 |
CCC[C@@H](CNc1ncnc(NN)c1CC)OC | 378,851,041 | VUPFJSANUVCERN-VIFPVBQESA-N | 253.35 | 1.552 | 0 | 10 | CDAE | null | CCC[C@@H](CNc1ncnc(NN)c1CC)OC | true | CCCC(CC)CCC1CCCC(CC)C1CC | c1cncnc1 | 253.35 | 73.4148 | 1.5516 | 6 | 3 |
OCC1(CO)CCCCN1C[C@@H]1CC[C@H]1C(F)(F)F | 2,224,466,980 | ZJZDPZGYFGICIE-WDEREUQCSA-N | 281.318 | 1.784 | 0 | 10 | CDAE | null | OCC1(CO)CCCCN1C[C@@H]1CC[C@H]1C(F)(F)F | true | CCC1(CC)CCCCC1CC1CCC1C(C)(C)C | C1CCN(CC2CCC2)CC1 | 281.318 | 64.5956 | 1.7842 | 3 | 2 |
Cc1cc(Cl)nc(NC[C@H](O)CF)c1C(=O)O | 2,252,830,802 | IJGHMSIGSSEMGA-ZCFIWIBFSA-N | 262.668 | 1.484 | 0 | 10 | CDAE | null | Cc1cc(Cl)nc(NC[C@H](O)CF)c1C(=O)O | true | CCC(C)CCC1CC(C)CC(C)C1C(C)C | c1ccncc1 | 262.668 | 61.4148 | 1.48392 | 4 | 3 |
O=C(O)C1CCC(NC(=O)N2C[C@@H]3CC=CC[C@@H]32)CC1 | 2,177,146,265 | JCKDZFMFGZFVCR-MVKMKZAISA-N | 278.352 | 1.99 | 0 | 10 | CDAE | null | O=C(O)C1CCC(NC(=O)N2C[C@@H]3CC=CC[C@@H]32)CC1 | true | CC(C)C1CCC(CC(C)C2CC3CCCCC32)CC1 | O=C(NC1CCCCC1)N1CC2CC=CCC21 | 278.352 | 74.2715 | 1.9898 | 2 | 2 |
Cc1nc(NN)sc1CN1CC(C)(C)OC[C@@H]1C | 2,256,726,387 | IHSYTGGSRUZNDA-QMMMGPOBSA-N | 270.402 | 1.736 | 0 | 10 | CDAE | null | Cc1nc(NN)sc1CN1CC(C)(C)OC[C@@H]1C | true | CCC1CC(C)C(CC2CC(C)(C)CCC2C)C1 | c1ncc(CN2CCOCC2)s1 | 270.402 | 74.5641 | 1.73642 | 6 | 2 |
CCC1(NC(=O)CN2CCN(C3CC3)C2=O)CCCC1 | 615,684,972 | LZDLJDCGVOSTHJ-UHFFFAOYSA-N | 279.384 | 1.725 | 0 | 10 | CDAE | null | CCC1(NC(=O)CN2CCN(C3CC3)C2=O)CCCC1 | true | CCC1(CC(C)CC2CCC(C3CC3)C2C)CCCC1 | O=C(CN1CCN(C2CC2)C1=O)NC1CCCC1 | 279.384 | 76.3297 | 1.7254 | 2 | 1 |
O=C(NCC[C@@H](O)CCO)c1cc2c(s1)CCC2 | 2,326,772,278 | IFBOSOQZDNDYFE-SNVBAGLBSA-N | 269.366 | 1.1 | 0 | 10 | CDAE | null | O=C(NCC[C@@H](O)CCO)c1cc2c(s1)CCC2 | true | CCCC(C)CCCC(C)C1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 269.366 | 71.0038 | 1.1 | 4 | 3 |
CC(C)(C)C[C@@H](N)CCN[C@H]1COC2(COC2)C1 | 2,258,416,683 | CKQIEDAYJYNEAO-NWDGAFQWSA-N | 256.39 | 1.288 | 0 | 10 | CDAE | null | CC(C)(C)C[C@@H](N)CCN[C@H]1COC2(COC2)C1 | true | CC(CCCC1CCC2(CCC2)C1)CC(C)(C)C | C1COC2(C1)COC2 | 256.39 | 72.5741 | 1.2875 | 4 | 2 |
COC(=O)c1cccc(C(=O)N[C@H]2CCN(C)[C@@H]2C)c1 | 928,449,549 | CDWPKJKICXJGDE-MFKMUULPSA-N | 276.336 | 1.296 | 0 | 10 | CDAE | null | COC(=O)c1cccc(C(=O)N[C@H]2CCN(C)[C@@H]2C)c1 | true | CCC(C)C1CCCC(C(C)CC2CCC(C)C2C)C1 | O=C(NC1CCNC1)c1ccccc1 | 276.336 | 75.7447 | 1.2956 | 4 | 1 |
CCN=c1nc(C)c(C(=O)N[C@@H](CC)C(C)C)c[nH]1 | 2,113,180,676 | KIDDPGNUOABPRA-LBPRGKRZSA-N | 264.373 | 1.803 | 0 | 10 | CDAE | null | CCN=c1nc(C)c(C(=O)N[C@@H](CC)C(C)C)c[nH]1 | true | CCCC1CCC(C(C)CC(CC)C(C)C)C(C)C1 | N=c1nccc[nH]1 | 264.373 | 75.8119 | 1.80312 | 3 | 2 |
COC[C@@]1(C(=O)N[C@H](C)c2ccncc2OC)CCOC1 | 451,012,653 | GUEJASCBGDPTER-ABAIWWIYSA-N | 294.351 | 1.321 | 0 | 10 | CDAE | null | COC[C@@]1(C(=O)N[C@H](C)c2ccncc2OC)CCOC1 | true | CCCC1(C(C)CC(C)C2CCCCC2CC)CCCC1 | O=C(NCc1ccncc1)C1CCOC1 | 294.351 | 77.0917 | 1.3205 | 5 | 1 |
Cc1ccnc([C@@]2(C(=O)O)C[C@H](C)O[C@H](C)C2)n1 | 724,236,569 | ABTGAWIFEBBAQM-IWIIMEHWSA-N | 250.298 | 1.695 | 0 | 10 | CDAE | null | Cc1ccnc([C@]2(C(=O)O)C[C@@H](C)O[C@@H](C)C2)n1 | false | CC1CCCC(C2(C(C)C)CC(C)CC(C)C2)C1 | c1cnc(C2CCOCC2)nc1 | 250.298 | 65.3258 | 1.69482 | 4 | 1 |
CCN(C)CCCN1C[C@H](C(F)(F)F)CC[C@H]1CN | 2,129,782,903 | ONYDKZKFTJTERG-NEPJUHHUSA-N | 281.366 | 1.93 | 0 | 10 | CDAE | null | CCN(C)CCCN1C[C@H](C(F)(F)F)CC[C@H]1CN | true | CCC(C)CCCC1CC(C(C)(C)C)CCC1CC | C1CCNCC1 | 281.366 | 70.9824 | 1.9298 | 3 | 1 |
CN1CCC[C@@H](COC2(c3ccccn3)CNC2)C1 | 2,121,257,528 | LAKNXPRULLVQRX-CYBMUJFWSA-N | 261.369 | 1.239 | 0 | 10 | CDAE | null | CN1CCC[C@@H](COC2(c3ccccn3)CNC2)C1 | true | CC1CCCC(CCC2(C3CCCCC3)CCC2)C1 | c1ccc(C2(OCC3CCCNC3)CNC2)nc1 | 261.369 | 74.9577 | 1.2385 | 4 | 1 |
CCOC(=O)C(F)(F)C(=O)N1CCCSCC1 | 304,402,517 | BMBCUXABZBZEKC-UHFFFAOYSA-N | 267.297 | 1.15 | 0 | 10 | CDAE | null | CCOC(=O)C(F)(F)C(=O)N1CCCSCC1 | true | CCCC(C)C(C)(C)C(C)C1CCCCCC1 | C1CNCCSC1 | 267.297 | 60.102 | 1.1503 | 4 | 0 |
CP(C)(=O)[C@@H]1CCCN1C(=O)c1ncccc1C(=O)O | 2,164,508,286 | OABIHJHTUKNWFG-SNVBAGLBSA-N | 296.263 | 1.965 | 0 | 10 | CDAE | null | CP(C)(=O)[C@@H]1CCCN1C(=O)c1ncccc1C(=O)O | true | CC(C)C1CCCCC1C(C)C1CCCC1C(C)(C)C | O=C(c1ccccn1)N1CCCC1 | 296.263 | 74.7093 | 1.9646 | 4 | 1 |
CC[C@@](C)(C(=O)N1CC[C@@H](C2OCCO2)C1)C(F)F | 1,900,093,119 | CGJGLPPIEBKTAD-NOZJJQNGSA-N | 277.311 | 1.889 | 0 | 10 | CDAE | null | CC[C@@](C)(C(=O)N1CC[C@@H](C2OCCO2)C1)C(F)F | true | CCC(C)(C(C)C)C(C)C1CCC(C2CCCC2)C1 | C1CC(C2OCCO2)CN1 | 277.311 | 64.781 | 1.8892 | 3 | 0 |
CC(C)N1CC[C@@](CN)(N2CC(C)(C)C2(C)C)C1 | 708,553,847 | VZLQOCJZXFXZCH-HNNXBMFYSA-N | 253.434 | 1.918 | 0 | 10 | CDAE | null | CC(C)N1CC[C@@](CN)(N2CC(C)(C)C2(C)C)C1 | true | CCC1(C2CC(C)(C)C2(C)C)CCC(C(C)C)C1 | C1CN(C2CCNC2)C1 | 253.434 | 77.6774 | 1.9184 | 3 | 1 |
CC(C)[C@H](O)C(C)(C)CNC(=O)[C@@H]1CC[C@H](C(N)=O)C1 | 897,192,706 | JBXKTXNXSBUTJS-TUAOUCFPSA-N | 284.4 | 1.047 | 0 | 10 | CDAE | null | CC(C)[C@H](O)C(C)(C)CNC(=O)[C@@H]1CC[C@H](C(N)=O)C1 | true | CC(C)C1CCC(C(C)CCC(C)(C)C(C)C(C)C)C1 | C1CCCC1 | 284.4 | 77.6609 | 1.0473 | 3 | 3 |
Cc1cc(CN(C)CCCNC(=O)CC(C)(F)F)on1 | 1,265,031,972 | DZPAFBJABUWOBG-UHFFFAOYSA-N | 289.326 | 1.966 | 0 | 10 | CDAE | null | Cc1cc(CN(C)CCCNC(=O)CC(C)(F)F)on1 | true | CC(CCCCC(C)CC(C)(C)C)CC1CCC(C)C1 | c1cnoc1 | 289.326 | 70.4387 | 1.96642 | 4 | 1 |
Cc1ccccc1C[C@@H](O)[C@@H]1COC2(CN)CC1C2 | 2,342,982,951 | MKRAMKLMWJZVGY-LVDPKSTMSA-N | 261.365 | 1.652 | 0 | 10 | CDAE | null | Cc1ccccc1C[C@@H](O)[C@@H]1COC2(CN)CC1C2 | true | CCC12CCC(C(C)CC3CCCCC3C)C(C1)C2 | c1ccc(CCC2COC3CC2C3)cc1 | 261.365 | 74.8412 | 1.65232 | 3 | 2 |
CCOC(=O)c1cc(N[C@@H](C)C(=O)NC)c(F)cc1N | 50,031,529 | LGZMSLNQLCSWIG-ZETCQYMHSA-N | 283.303 | 1.131 | 0 | 10 | CDAE | null | CCOC(=O)c1cc(N[C@@H](C)C(=O)NC)c(F)cc1N | true | CCCC(C)C1CC(CC(C)C(C)CC)C(C)CC1C | c1ccccc1 | 283.303 | 73.9203 | 1.131 | 5 | 3 |
CCN(C(=O)c1ccc(NC)nn1)[C@@H](C)COC | 50,774,699 | VTFDNLWRIHGHTH-VIFPVBQESA-N | 252.318 | 1.015 | 0 | 10 | CDAE | null | CCN(C(=O)c1ccc(NC)nn1)[C@@H](C)COC | true | CCCC(C)C(CC)C(C)C1CCC(CC)CC1 | c1ccnnc1 | 252.318 | 69.6272 | 1.0153 | 5 | 1 |
CC[C@H]1COC[C@H]1N(C)C(=O)N[C@H](CC(C)C)C(=O)O | 688,157,450 | JAOGOWISLHIZBT-QJPTWQEYSA-N | 286.372 | 1.552 | 0 | 10 | CDAE | null | CC[C@H]1COC[C@H]1N(C)C(=O)N[C@H](CC(C)C)C(=O)O | true | CCC1CCCC1C(C)C(C)CC(CC(C)C)C(C)C | C1CCOC1 | 286.372 | 75.5615 | 1.5521 | 3 | 2 |
CN[C@](CO)(CN1C[C@@H]2CC[C@H]2C1)CC1(C)CC1 | 2,086,559,693 | IHWURVWWTLZQEX-YDHLFZDLSA-N | 252.402 | 1.469 | 0 | 10 | CDAE | null | CN[C@](CO)(CN1C[C@@H]2CC[C@H]2C1)CC1(C)CC1 | true | CCC(CC)(CC1CC2CCC2C1)CC1(C)CC1 | C(CC1CC1)CN1CC2CCC2C1 | 252.402 | 73.4885 | 1.4689 | 3 | 2 |
Cc1ccc(CC(=O)[C@H](O)[C@@]2(C)CCCN2)cc1C | 1,892,502,172 | UOYTZHGRAMAXGS-JKSUJKDBSA-N | 261.365 | 1.918 | 0 | 10 | CDAE | null | Cc1ccc(CC(=O)[C@H](O)[C@@]2(C)CCCN2)cc1C | true | CC1CCC(CC(C)C(C)C2(C)CCCC2)CC1C | O=C(Cc1ccccc1)CC1CCCN1 | 261.365 | 76.2755 | 1.91804 | 3 | 2 |
O[C@@H]1CC(F)(F)C[C@H]1N1CCC[C@@H]2COCC[C@@H]21 | 2,069,464,356 | SHIASPYPMPPGPD-WRWGMCAJSA-N | 261.312 | 1.646 | 0 | 10 | CDAE | null | O[C@@H]1CC(F)(F)C[C@H]1N1CCC[C@@H]2COCC[C@@H]21 | true | CC1CC(C)(C)CC1C1CCCC2CCCCC21 | C1CCC(N2CCCC3COCCC32)C1 | 261.312 | 62.6298 | 1.6459 | 3 | 1 |
COc1ccc(CN(C)CC2(O)CC(C)C2)cn1 | 2,037,338,480 | RWYPLUDZWMFIKS-UHFFFAOYSA-N | 250.342 | 1.683 | 0 | 10 | CDAE | null | COc1ccc(CN(C)CC2(O)CC(C)C2)cn1 | true | CCC1CCC(CC(C)CC2(C)CC(C)C2)CC1 | c1cncc(CNCC2CCC2)c1 | 250.342 | 70.4708 | 1.683 | 4 | 1 |
CCOC(=O)[C@@](C)(N)CCN(C)CC12CC(C)(CO1)C2 | 2,194,277,353 | XBBCRBWOFAMIJM-SLTAFYQDSA-N | 284.4 | 1.158 | 0 | 10 | CDAE | null | CCOC(=O)[C@@](C)(N)CCN(C)CC12CC(C)(CO1)C2 | true | CCCC(C)C(C)(C)CCC(C)CC12CCC(C)(C1)C2 | C1OC2CC1C2 | 284.4 | 77.3634 | 1.1579 | 5 | 1 |
CC[C@]1(C)C[C@H](NC(=O)C[C@@H](N)C2CCCC2)CO1 | 2,132,920,897 | HWGYAVYAIYHJCL-GZBFAFLISA-N | 268.401 | 1.968 | 0 | 10 | CDAE | null | CC[C@]1(C)C[C@H](NC(=O)C[C@@H](N)C2CCCC2)CO1 | true | CCC1(C)CCC(CC(C)CC(C)C2CCCC2)C1 | O=C(CCC1CCCC1)NC1CCOC1 | 268.401 | 75.7461 | 1.9678 | 3 | 2 |
COCCN(CCF)C(=O)N1CC[C@@H](C(=O)O)[C@@H](C)C1 | 700,384,808 | JCRVZGDBVBTAGS-WDEREUQCSA-N | 290.335 | 1.067 | 0 | 10 | CDAE | null | COCCN(CCF)C(=O)N1CC[C@@H](C(=O)O)[C@@H](C)C1 | true | CCCCC(CCC)C(C)C1CCC(C(C)C)C(C)C1 | C1CCNCC1 | 290.335 | 71.2998 | 1.0669 | 3 | 1 |
CC(C)[C@](C)(O)CNC(=O)NCCC1SCCS1 | 823,623,039 | OQZHHJUEPPYHTR-GFCCVEGCSA-N | 292.47 | 1.889 | 0 | 10 | CDAE | null | CC(C)[C@](C)(O)CNC(=O)NCCC1SCCS1 | true | CC(CCCC1CCCC1)CCC(C)(C)C(C)C | C1CSCS1 | 292.47 | 80.1842 | 1.8888 | 4 | 3 |
O=C([C@H]1CCCCO1)N1CC2(CCOCC2)CC[C@H]1CO | 1,775,191,184 | UAENEYZKKUPOFN-UONOGXRCSA-N | 297.395 | 1.336 | 0 | 10 | CDAE | null | O=C([C@H]1CCCCO1)N1CC2(CCOCC2)CC[C@H]1CO | true | CCC1CCC2(CCCCC2)CC1C(C)C1CCCCC1 | O=C(C1CCCCO1)N1CCCC2(CCOCC2)C1 | 297.395 | 77.8978 | 1.3356 | 4 | 1 |
COCCNCCCN1CC[C@@H](c2ccncc2)C1 | 1,879,211,459 | GIGGUGTUVDYPCB-OAHLLOKOSA-N | 263.385 | 1.497 | 0 | 10 | CDAE | null | COCCNCCCN1CC[C@@H](c2ccncc2)C1 | true | CCCCCCCCC1CCC(C2CCCCC2)C1 | c1cc(C2CCNC2)ccn1 | 263.385 | 77.3977 | 1.497 | 4 | 1 |
CCN(Cc1cc(C(F)F)on1)[C@@H](C)CS(C)(=O)=O | 1,969,593,927 | SAWCLDYIWMXAMV-QMMMGPOBSA-N | 296.339 | 1.867 | 0 | 10 | CDAE | null | CCN(Cc1cc(C(F)F)on1)[C@@H](C)CS(C)(=O)=O | true | CCC(CC1CCC(C(C)C)C1)C(C)CC(C)(C)C | c1cnoc1 | 296.339 | 66.7168 | 1.8672 | 5 | 0 |
CCN(CC)c1cc([C@H](N)COC2CC2)ncn1 | 2,040,386,316 | SCSFCVPESGXZSI-LLVKDONJSA-N | 250.346 | 1.502 | 0 | 10 | CDAE | null | CCN(CC)c1cc([C@H](N)COC2CC2)ncn1 | true | CCC(CC)C1CCCC(C(C)CCC2CC2)C1 | c1cc(CCOC2CC2)ncn1 | 250.346 | 71.4954 | 1.5016 | 5 | 1 |
NCc1cc(C(=O)N[C@H]2CCO[C@@H]2C2CC2)co1 | 2,033,217,970 | DNJMTCXEABUBMY-NWDGAFQWSA-N | 250.298 | 1.036 | 0 | 10 | CDAE | null | NCc1cc(C(=O)N[C@H]2CCO[C@@H]2C2CC2)co1 | true | CCC1CCC(C(C)CC2CCCC2C2CC2)C1 | O=C(NC1CCOC1C1CC1)c1ccoc1 | 250.298 | 64.9346 | 1.0356 | 4 | 2 |
C[C@]1(O)CCC[C@@]1(C)N1CC[C@H](O)C(F)(F)CC1 | 2,032,671,172 | FTEKKAJCORLVBG-TUAOUCFPSA-N | 263.328 | 1.772 | 0 | 10 | CDAE | null | C[C@]1(O)CCC[C@@]1(C)N1CC[C@H](O)C(F)(F)CC1 | true | CC1CCC(C2(C)CCCC2(C)C)CCC1(C)C | C1CCCN(C2CCCC2)CC1 | 263.328 | 64.6406 | 1.772 | 3 | 2 |
CN[C@@H](C[C@@]1(C)CC1(F)F)C1(O)CC(n2ccnc2)C1 | 2,182,163,339 | PASWYXMOLHLPDS-ZFQMDJOTSA-N | 285.338 | 1.973 | 0 | 10 | CDAE | null | CN[C@@H](C[C@@]1(C)CC1(F)F)C1(O)CC(n2ccnc2)C1 | true | CCC(CC1(C)CC1(C)C)C1(C)CC(C2CCCC2)C1 | c1cn(C2CC(CCC3CC3)C2)cn1 | 285.338 | 70.5835 | 1.9725 | 4 | 2 |
COc1cc([C@@H](NN)c2cc(Cl)cnc2OC)ncn1 | 2,232,995,303 | QPHQNWGZBLSAIZ-NSHDSACASA-N | 295.73 | 1.095 | 0 | 10 | CDAE | null | COc1cc([C@@H](NN)c2cc(Cl)cnc2OC)ncn1 | true | CCC1CCCC(C(CC)C2CC(C)CCC2CC)C1 | c1cncc(Cc2ccncn2)c1 | 295.73 | 73.5491 | 1.0949 | 7 | 2 |
CN[C@H](COC1CC(C(C)(C)C)C1)c1ncnn1C | 2,126,489,148 | CUCDVGSHPTVTGD-HTAVTVPLSA-N | 266.389 | 1.917 | 0 | 10 | CDAE | null | CN[C@H](COC1CC(C(C)(C)C)C1)c1ncnn1C | true | CCC(CCC1CC(C(C)(C)C)C1)C1CCCC1C | c1n[nH]c(CCOC2CCC2)n1 | 266.389 | 74.7227 | 1.9169 | 5 | 1 |
CN[C@H](C)c1ccn(CCCCS(=O)(=O)O)c1 | 689,051,726 | ASPWBVITSCHINS-SNVBAGLBSA-N | 260.359 | 1.437 | 0 | 10 | CDAE | null | CN[C@H](C)c1ccn(CCCCS(=O)(=O)O)c1 | true | CCC(C)C1CCC(CCCCC(C)(C)C)C1 | c1cc[nH]c1 | 260.359 | 67.5563 | 1.4365 | 4 | 2 |
CCN=c1[nH]c([C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)nc2c1COC2 | 2,134,384,115 | HHFYTGOGKQQZNK-PBZVATCTSA-N | 257.337 | 1.73 | 0 | 10 | CDAE | null | CCN=c1[nH]c([C@H]2[C@@H]3C[C@@H]4[C@H](C3)[C@@H]42)nc2c1COC2 | false | CCCC1CC(C2C3CC4C(C3)C42)CC2CCCC12 | N=c1[nH]c(C2C3CC4C(C3)C42)nc2c1COC2 | 257.337 | 69.1197 | 1.7299 | 3 | 1 |
CC[C@@](CO)(CN(C)C[C@H]1CCC2(CC2)CO1)NC | 2,142,656,364 | GFXMZAWGCOQIHM-HIFRSBDPSA-N | 270.417 | 1.238 | 0 | 10 | CDAE | null | CC[C@@](CO)(CN(C)C[C@H]1CCC2(CC2)CO1)NC | true | CCC(CC)(CC)CC(C)CC1CCC2(CC1)CC2 | C1COCC2(C1)CC2 | 270.417 | 77.3055 | 1.2379 | 4 | 2 |
CCOC1(CNC(=O)NCC[C@H](CC)C(=O)O)CC1 | 2,110,259,330 | GOAVVAPTLNNRRB-JTQLQIEISA-N | 272.345 | 1.356 | 0 | 10 | CDAE | null | CCOC1(CNC(=O)NCC[C@H](CC)C(=O)O)CC1 | true | CCCC1(CCC(C)CCCC(CC)C(C)C)CC1 | C1CC1 | 272.345 | 71.0262 | 1.3556 | 3 | 3 |
Cc1sc(=NC[C@H](O)C(C)(C)C)[nH]c1C(=O)O | 649,389,424 | LXYYDYYRLQUTOF-ZETCQYMHSA-N | 258.343 | 1.391 | 0 | 10 | CDAE | null | Cc1sc(=NC[C@H](O)C(C)(C)C)[nH]c1C(=O)O | true | CC(C)C1CC(CCC(C)C(C)(C)C)CC1C | N=c1[nH]ccs1 | 258.343 | 66.2578 | 1.39052 | 4 | 3 |
CN(CC(=O)N1CCNC1=O)[C@H]1CCCC2(CC2)C1 | 1,883,432,740 | OHLGXCDMWDBJJB-NSHDSACASA-N | 265.357 | 1.193 | 0 | 10 | CDAE | null | CN(CC(=O)N1CCNC1=O)[C@H]1CCCC2(CC2)C1 | true | CC(CC(C)C1CCCC1C)C1CCCC2(CC2)C1 | O=C(CNC1CCCC2(CC2)C1)N1CCNC1=O | 265.357 | 71.6647 | 1.1928 | 3 | 1 |
CCc1nn(C)cc1[C@H](NN)c1ncccc1Cl | 2,072,275,969 | CZBZZXOQARDQCR-NSHDSACASA-N | 265.748 | 1.584 | 0 | 10 | CDAE | null | CCc1nn(C)cc1[C@H](NN)c1ncccc1Cl | true | CCC1CC(C)CC1C(CC)C1CCCCC1C | c1ccc(Cc2cn[nH]c2)nc1 | 265.748 | 70.9991 | 1.5836 | 5 | 2 |
CN1CCN(C)[C@@H](C[C@H](O)c2ccc(OCF)cc2)C1 | 2,295,858,516 | VKFSXEDCUCWFEJ-ZFWWWQNUSA-N | 282.359 | 1.662 | 0 | 10 | CDAE | null | CN1CCN(C)[C@@H](C[C@H](O)c2ccc(OCF)cc2)C1 | true | CCCC1CCC(C(C)CC2CC(C)CCC2C)CC1 | c1ccc(CCC2CNCCN2)cc1 | 282.359 | 76.5368 | 1.6617 | 4 | 1 |
CC(C)(C)CCC(=O)N1CCC(C2(O)CNC2)CC1 | 2,120,421,205 | DDMCVZGXKGJIHS-UHFFFAOYSA-N | 268.401 | 1.386 | 0 | 10 | CDAE | null | CC(C)(C)CCC(=O)N1CCC(C2(O)CNC2)CC1 | true | CC(CCC(C)(C)C)C1CCC(C2(C)CCC2)CC1 | C1CC(C2CNC2)CCN1 | 268.401 | 75.8125 | 1.3856 | 3 | 2 |
COC[C@@H]1CC[C@@]1(NC[C@@]1(C)CCCOC1)C(=O)O | 2,350,075,844 | YCGOAZHCQNDPBI-YUTCNCBUSA-N | 271.357 | 1.273 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@@]1(NC[C@@]1(C)CCCOC1)C(=O)O | true | CCCC1CCC1(CCC1(C)CCCCC1)C(C)C | C1COCC(CNC2CCC2)C1 | 271.357 | 71.1295 | 1.2725 | 4 | 2 |
CC[C@@H]1CC[C@@H](c2noc([C@@H]3C[C@H](O)CN3)n2)C1 | 131,792,989 | KPEBRQYUZIPBAZ-ZNSHCXBVSA-N | 251.33 | 1.759 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H](c2noc([C@@H]3C[C@H](O)CN3)n2)C1 | true | CCC1CCC(C2CCC(C3CCC(C)C3)C2)C1 | C1CCC(c2noc(C3CCCN3)n2)C1 | 251.33 | 66.0385 | 1.7586 | 5 | 2 |
c1c(CCNC2CC2)nnn1CC12CCC(CC1)O2 | 1,876,586,761 | GHNUTVHNVVLRHS-UHFFFAOYSA-N | 262.357 | 1.284 | 0 | 10 | CDAE | null | c1c(CCNC2CC2)nnn1CC12CCC(CC1)O2 | true | C(CC1CC1)CC1CCC(CC23CCC(CC2)C3)C1 | c1c(CCNC2CC2)nnn1CC12CCC(CC1)O2 | 262.357 | 70.8227 | 1.2842 | 5 | 1 |
CCCN[C@@H]1CCN(C)[C@@]12C[C@H]1[C@H]3CC[C@@H](O3)[C@H]12 | 2,310,677,041 | IBGRHMJCUHNONU-ZYIYBEKCSA-N | 250.386 | 1.626 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCN(C)[C@@]12C[C@@H]1[C@H]2[C@H]2CC[C@H]1O2 | false | CCCCC1CCC(C)C12CC1C3CCC(C3)C12 | C1CNC2(C1)CC1C3CCC(O3)C12 | 250.386 | 71.5517 | 1.6262 | 3 | 1 |
CC(C)[C@@H]1CN(S(=O)(=O)C[C@H](C)C2CC2)CC[C@@H]1N | 2,114,485,786 | IBMCWVOMEWFCEK-UBHSHLNASA-N | 288.457 | 1.668 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CN(S(=O)(=O)C[C@H](C)C2CC2)CC[C@@H]1N | true | CC(C)C1CC(C(C)(C)CC(C)C2CC2)CCC1C | O=S(=O)(CCC1CC1)N1CCCCC1 | 288.457 | 78.1682 | 1.6675 | 3 | 1 |
CCN(CC)[C@](C)(CC)[C@H](O)[C@H](C)S(=O)(=O)N(C)C | 2,089,496,982 | XIWYHIIMVYUNCL-YNEHKIRRSA-N | 294.461 | 1.138 | 0 | 10 | CDAE | null | CCN(CC)[C@](C)(CC)[C@H](O)[C@H](C)S(=O)(=O)N(C)C | true | CCC(CC)C(C)(CC)C(C)C(C)C(C)(C)C(C)C | 294.461 | 79.6926 | 1.1377 | 4 | 1 | |
NCC1CC(CC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)C1 | 1,971,738,338 | QWZCXYHSQOKNMQ-XZRMVJILSA-N | 278.396 | 1.435 | 0 | 10 | CDAE | null | NCC1CC(CC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)C1 | true | CCC1CC(CC(C)CC2C3CCCC3C23CCC3)C1 | O=C(CC1CCC1)NC1C2CCOC2C12CCC2 | 278.396 | 75.9471 | 1.4352 | 3 | 2 |
CC[C@H](C)NCc1coc(N2CCO[C@H](C)C2)n1 | 2,222,890,054 | XRVGHFZXERURDJ-WDEREUQCSA-N | 253.346 | 1.788 | 0 | 10 | CDAE | null | CC[C@H](C)NCc1coc(N2CCO[C@H](C)C2)n1 | true | CCC(C)CCC1CCC(C2CCCC(C)C2)C1 | c1coc(N2CCOCC2)n1 | 253.346 | 70.7227 | 1.7878 | 5 | 1 |
CC1(C)CC[C@H](COC(=O)[C@@H]2NC[C@@H]3C[C@@H]32)OC1 | 2,076,733,450 | ADJKNCLZABYOAO-WHOHXGKFSA-N | 253.342 | 1.343 | 0 | 10 | CDAE | null | CC1(C)CC[C@H](COC(=O)[C@@H]2NC[C@@H]3C[C@@H]32)OC1 | true | CC(CCC1CCC(C)(C)CC1)C1CCC2CC21 | O=C(OCC1CCCCO1)C1NCC2CC21 | 253.342 | 67.1017 | 1.3427 | 4 | 1 |
CN(C[C@@H](O)CC1(C(=O)O)CCCCC1)C1CC1 | 311,202,196 | IDUPPXMSTSSKDM-LBPRGKRZSA-N | 255.358 | 1.867 | 0 | 10 | CDAE | null | CN(C[C@@H](O)CC1(C(=O)O)CCCCC1)C1CC1 | true | CC(CC(C)C1CC1)CC1(C(C)C)CCCCC1 | C1CCC(CCCNC2CC2)CC1 | 255.358 | 69.4296 | 1.8667 | 3 | 2 |
C[C@@H]1CC[C@](OCCC(=O)O)(c2ccc(F)cn2)CN1 | 2,291,501,694 | HKOYBEFZECZSEB-QMTHXVAHSA-N | 282.315 | 1.679 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](OCCC(=O)O)(c2ccc(F)cn2)CN1 | true | CC(C)CCCC1(C2CCC(C)CC2)CCC(C)CC1 | c1ccc(C2CCCNC2)nc1 | 282.315 | 70.7765 | 1.6792 | 4 | 2 |
Nc1cccc(CC(=O)N2[C@H]3CC[C@H](O)[C@H]2CC3)c1 | 2,229,874,272 | QEHLYVJSLQDYKR-MCIONIFRSA-N | 260.337 | 1.326 | 0 | 10 | CDAE | null | Nc1cccc(CC(=O)N2[C@@H]3CC[C@@H]2[C@@H](O)CC3)c1 | false | CC1CCCC(CC(C)C2C3CCC(C)C2CC3)C1 | O=C(Cc1ccccc1)N1C2CCCC1CC2 | 260.337 | 73.4552 | 1.3256 | 3 | 2 |
Cn1cc(NC(=O)C(=O)N2[C@H]3CC[C@H]2CC(F)(F)C3)cn1 | 627,723,618 | UEFWLEPNGQCVCC-UWVGGRQHSA-N | 298.293 | 1.147 | 0 | 10 | CDAE | null | Cn1cc(NC(=O)C(=O)N2[C@H]3CC[C@H]2CC(F)(F)C3)cn1 | true | CC1CCC(CC(C)C(C)C2C3CCC2CC(C)(C)C3)C1 | O=C(Nc1cn[nH]c1)C(=O)N1C2CCCC1CC2 | 298.293 | 69.6747 | 1.1473 | 4 | 1 |
O[C@@H](CN1CCN(c2ccc(F)cn2)CC1)C(F)(F)F | 359,580,135 | UQFYBDLJVSKQHC-JTQLQIEISA-N | 293.264 | 1.266 | 0 | 10 | CDAE | null | O[C@@H](CN1CCN(c2ccc(F)cn2)CC1)C(F)(F)F | true | CC1CCC(C2CCC(CC(C)C(C)(C)C)CC2)CC1 | c1ccc(N2CCNCC2)nc1 | 293.264 | 64.9098 | 1.2659 | 4 | 1 |
COCCN(Cc1c(F)cccc1Cl)C1CNC1 | 2,042,132,697 | JDMOJQSASBXHPO-UHFFFAOYSA-N | 272.751 | 1.899 | 0 | 10 | CDAE | null | COCCN(Cc1c(F)cccc1Cl)C1CNC1 | true | CCCCC(CC1C(C)CCCC1C)C1CCC1 | c1ccc(CNC2CNC2)cc1 | 272.751 | 70.3537 | 1.8993 | 3 | 1 |
CCC(CC)N1CCN(C[C@H](C(=N)N)C(F)(F)F)CC1 | 2,165,043,844 | PJDRRJBRRQCSJA-LLVKDONJSA-N | 294.365 | 1.907 | 0 | 10 | CDAE | null | CCC(CC)N1CCN(C[C@H](C(=N)N)C(F)(F)F)CC1 | true | CCC(CC)C1CCC(CC(C(C)C)C(C)(C)C)CC1 | C1CNCCN1 | 294.365 | 73.8421 | 1.90707 | 3 | 2 |
CCO[C@H]1CCCC[C@H]1NC(=O)CCCC1CNC1 | 2,105,774,947 | QVCQTHFUIRTKNK-KGLIPLIRSA-N | 268.401 | 1.84 | 0 | 10 | CDAE | null | CCO[C@H]1CCCC[C@H]1NC(=O)CCCC1CNC1 | true | CCCC1CCCCC1CC(C)CCCC1CCC1 | O=C(CCCC1CNC1)NC1CCCCC1 | 268.401 | 76.0234 | 1.84 | 3 | 2 |
NC[C@]12CN(C(=O)C34CCC(CC3)CC4)C[C@@H]1CCO2 | 2,175,182,619 | MLHPRQWTMHDNMU-FQSHHYAASA-N | 278.396 | 1.533 | 0 | 10 | CDAE | null | NC[C@]12CN(C(=O)C34CCC(CC3)CC4)C[C@@H]1CCO2 | true | CCC12CCCC1CC(C(C)C13CCC(CC1)CC3)C2 | O=C(N1CC2CCOC2C1)C12CCC(CC1)CC2 | 278.396 | 76.0494 | 1.533 | 3 | 1 |
CN(CC12CCOC(CN)(C1)C2)[C@@H]1CC[C@H]2C[C@H]21 | 2,058,962,959 | GOKLNAFYNZVJEP-JIPNABBHSA-N | 250.386 | 1.615 | 0 | 10 | CDAE | null | CN(CC12CCOC(CN)(C1)C2)[C@@H]1CC[C@H]2C[C@H]21 | true | CCC12CCCC(CC(C)C3CCC4CC43)(C1)C2 | C1CC2(CNC3CCC4CC43)CC(C2)O1 | 250.386 | 71.2704 | 1.6147 | 3 | 1 |
CCNCC[S@](=O)C[C@@H](C)N1CCCCCC1 | 2,251,701,698 | PCRAOWPMFWDLMX-DYVFJYSZSA-N | 260.447 | 1.609 | 0 | 10 | CDAE | null | CCNCC[S@](=O)C[C@@H](C)N1CCCCCC1 | true | CCCCCC(C)CC(C)C1CCCCCC1 | C1CCCNCC1 | 260.447 | 75.9231 | 1.6091 | 3 | 1 |
CCC(CC)(CC)[C@@H](CCCS(C)(=O)=O)NN | 2,011,186,956 | DVTTYFALUAFDSK-LLVKDONJSA-N | 264.435 | 1.86 | 0 | 10 | CDAE | null | CCC(CC)(CC)[C@@H](CCCS(C)(=O)=O)NN | true | CCC(CCCC(C)(C)C)C(CC)(CC)CC | 264.435 | 73.3619 | 1.8595 | 4 | 2 | |
CNC1(COCc2ccnc(OC)c2)CC(C)C1 | 2,047,630,486 | QZBZODFTRXXKDU-UHFFFAOYSA-N | 250.342 | 1.995 | 0 | 10 | CDAE | null | CNC1(COCc2ccnc(OC)c2)CC(C)C1 | true | CCC1CCCC(CCCC2(CC)CC(C)C2)C1 | c1cc(COCC2CCC2)ccn1 | 250.342 | 70.6337 | 1.9949 | 4 | 1 |
CC[C@H]1CN(C(=O)CC(C)(C)[C@H](C)N)CCN1C | 2,065,707,731 | OWLAZORAQHZFNH-RYUDHWBXSA-N | 255.406 | 1.303 | 0 | 10 | CDAE | null | CC[C@H]1CN(C(=O)CC(C)(C)[C@H](C)N)CCN1C | true | CCC1CC(C(C)CC(C)(C)C(C)C)CCC1C | C1CNCCN1 | 255.406 | 75.3364 | 1.3025 | 3 | 1 |
COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1ocnc1C | 259,770,575 | HTZRKAVMPGJKHZ-NXEZZACHSA-N | 266.297 | 1.445 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1ocnc1C | true | CCC(C)C1CCCCC1CC(C)C1CCCC1C | O=C(NC1CCCCC1)c1cnco1 | 266.297 | 66.4682 | 1.44462 | 5 | 1 |
CC(C)c1nc(N(C)Cc2cn(C)nn2)sc1C=O | 689,206,264 | VBWAKWUQRZKYPO-UHFFFAOYSA-N | 279.369 | 1.844 | 0 | 10 | CDAE | null | CC(C)c1nc(N(C)Cc2cn(C)nn2)sc1C=O | true | CCC1CC(C(C)CC2CCC(C)C2)CC1C(C)C | c1csc(NCc2c[nH]nn2)n1 | 279.369 | 74.7005 | 1.8439 | 7 | 0 |
CCc1c(C)nn(CCS(=O)(=O)CCOC)c1C | 2,026,941,367 | UFOGSPSOJZNCOY-UHFFFAOYSA-N | 274.386 | 1.124 | 0 | 10 | CDAE | null | CCc1c(C)nn(CCS(=O)(=O)CCOC)c1C | true | CCCCC(C)(C)CCC1CC(C)C(CC)C1C | c1cn[nH]c1 | 274.386 | 71.6088 | 1.12354 | 5 | 0 |
C[C@@H](Cn1c(C2CCCC2)nc2c1CCNC2)[S@](C)=O | 166,356,663 | FYFKLDJWBVJUAU-PRWKNARSSA-N | 295.452 | 1.953 | 0 | 10 | CDAE | null | C[C@@H](Cn1c(C2CCCC2)nc2c1CCNC2)[S@](C)=O | true | CC(C)C(C)CC1C2CCCCC2CC1C1CCCC1 | C1CCC(c2nc3c([nH]2)CCNC3)C1 | 295.452 | 82.3751 | 1.9534 | 4 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.