smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1(CNC1)S(=O)(=O)C#CC#N | CNC1(S(=O)(=O)C#CC#N)CNC1 | false | CCCCC(C)(C)C1(CC)CCC1 | C1CNC1 | 199.235 | 46.9692 | -1.59542 | 5 | 2 | 22 | 81.99 |
CN(C)C(=S)N1C=C(N)C(C=O)=C1 | CN(C)C(=S)n1cc(N)c(C=O)c1 | false | CCC1CC(C(C)C(C)C)CC1C | c1cc[nH]c1 | 197.263 | 55.9149 | 0.5774 | 4 | 1 | 24 | 51.26 |
CN1OS(=O)(=O)C2(O)CC2CC1=N | CN1OS(=O)(=O)C2(O)CC2CC1=N | true | CC1CC2CC2(C)C(C)(C)CC1C | N=C1CC2CC2S(=O)(=O)ON1 | 206.223 | 43.1683 | -0.73093 | 5 | 2 | 23 | 90.69 |
CC1=CC2CC1N1C=CSC1=NC2 | CC1=CC2CN=C3SC=CN3C1C2 | false | CC1CC2CCC3CCCC3C1C2 | C1=CN2C(=NCC3C=CC2C3)S1 | 192.287 | 56.524 | 2.2108 | 3 | 0 | 25 | 15.6 |
NC1=C(C=NOCC#N)C(Cl)=CS1 | N#CCON=Cc1c(Cl)csc1N | false | CCCCCCC1C(C)CCC1C | c1ccsc1 | 215.665 | 52.9004 | 1.85778 | 5 | 1 | 19 | 71.4 |
CCN1NC(=O)CCC1S(O)(=O)=O | CCN1NC(=O)CCC1S(=O)(=O)O | false | CCC1CC(C)CCC1C(C)(C)C | O=C1CCCNN1 | 208.239 | 45.0933 | -0.6528 | 4 | 2 | 25 | 86.71 |
OCC1=CSN2C1=NN=CCC2=N | N=C1CC=NN=C2C(CO)=CSN12 | false | CCC1CCC2C(C)CCCCC12 | N=C1CC=NN=C2C=CSN12 | 196.235 | 52.8695 | 0.59167 | 5 | 2 | 21 | 72.04 |
CC=C(COC1=C(Cl)C=CN1)C=C | C=CC(=CC)COc1[nH]ccc1Cl | false | CCC(CC)CCC1CCCC1C | c1cc[nH]c1 | 197.665 | 55.2517 | 3.1792 | 1 | 1 | 25 | 25.02 |
CC12CC(=O)C1(O)C1=C(N2)SN=N1 | CC12CC(=O)C1(O)c1nnsc1N2 | false | CC1CC2(C)CC3CCCC3C12C | O=C1CC2Nc3snnc3C12 | 197.219 | 45.4575 | -0.1173 | 6 | 2 | 20 | 75.11 |
CONC1=NOC=C1C1=CC=CS1 | CONc1nocc1-c1cccs1 | false | CCCC1CCCC1C1CCCC1 | c1csc(-c2cnoc2)c1 | 196.231 | 50.4477 | 2.3764 | 5 | 1 | 21 | 47.29 |
CC12C3CNC1C3CCN2C(N)=S | CC12C3CNC1C3CCN2C(N)=S | true | CC(C)C1CCC2C3CCC2C13C | C1CC2C3CNC2C3N1 | 197.307 | 55.2841 | -0.0878 | 2 | 2 | 28 | 41.29 |
CC12CC(C1)(C1CCC21)S(O)(=O)=O | CC12CC(S(=O)(=O)O)(C1)C1CCC12 | false | CC12CC(C(C)(C)C)(C1)C1CCC12 | C1C2CC1C1CCC21 | 202.275 | 47.8346 | 1.4529 | 2 | 1 | 27 | 54.37 |
CC1=CSC(=C1)C1CC(C)(O1)C=O | Cc1csc(C2CC(C)(C=O)O2)c1 | false | CCC1(C)CC(C2CCC(C)C2)C1 | c1csc(C2CCO2)c1 | 196.271 | 51.968 | 2.47552 | 3 | 0 | 25 | 26.3 |
CON=C(N)C1C2CC1S(=O)(=O)O2 | CON=C(N)C1C2CC1S(=O)(=O)O2 | true | CCCC(C)C1C2CC1C(C)(C)C2 | O=S1(=O)OC2CC1C2 | 206.223 | 44.3192 | -0.9779 | 5 | 1 | 23 | 90.98 |
CNC1C=CS(=O)(=O)C2=CCNC12 | CNC1C=CS(=O)(=O)C2=CCNC21 | false | CCC1CCC(C)(C)C2CCCC12 | O=S1(=O)C=CCC2NCC=C21 | 200.263 | 50.7812 | -0.6278 | 4 | 2 | 25 | 58.2 |
CC(C)C1=NC(=CS1)C1CCC1=O | CC(C)c1nc(C2CCC2=O)cs1 | false | CC(C)C1CCC(C2CCC2C)C1 | O=C1CCC1c1cscn1 | 195.287 | 53.185 | 2.713 | 3 | 0 | 26 | 29.96 |
NC(=S)N1C(CS1(=O)=O)C=CC#C | C#CC=CC1CS(=O)(=O)N1C(N)=S | false | CCCCC1CC(C)(C)C1C(C)C | O=S1(=O)CCN1 | 216.287 | 54.1722 | -0.5666 | 3 | 1 | 21 | 63.4 |
COCC1(CC2=NSC=C2N1)C=C | C=CC1(COC)Cc2nscc2N1 | false | CCCC1(CC)CC2CCCC2C1 | c1snc2c1NCC2 | 196.275 | 54.2447 | 1.6823 | 4 | 1 | 25 | 34.15 |
CN(C)C1=CC(Cl)=C(NC(C)=N)S1 | CC(=N)Nc1sc(N(C)C)cc1Cl | false | CC(C)CC1CC(C(C)C)CC1C | c1ccsc1 | 217.725 | 60.6794 | 2.87657 | 3 | 2 | 25 | 39.12 |
CCC1(C#C)N(OCC1=C)C(N)=S | C#CC1(CC)C(=C)CON1C(N)=S | false | CCC1(CC)C(C)CCC1C(C)C | C=C1CNOC1 | 196.275 | 55.5714 | 0.8154 | 2 | 1 | 25 | 38.49 |
C=C1C=CC(=N)N=C1C1=CN=CS1 | C=C1C=CC(=N)N=C1c1cncs1 | false | CC1CCC(C)C(C2CCCC2)C1 | C=C1C=CC(=N)N=C1c1cncs1 | 189.243 | 54.6577 | 2.03547 | 3 | 1 | 20 | 49.1 |
O=S1(=O)CN=CNCC2=NC=C1S2 | O=S1(=O)CN=CNCc2ncc1s2 | false | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)CN=CNCc2ncc1s2 | 217.275 | 49.4985 | 0.0058 | 6 | 1 | 20 | 71.42 |
CNC1C(N)C2C1(C)NNS2(=O)=O | CNC1C(N)C2C1(C)NNS2(=O)=O | true | CCC1C(C)C2C(C)(C)CCC12C | O=S1(=O)NNC2CCC21 | 206.271 | 48.2073 | -2.5198 | 5 | 4 | 27 | 96.25 |
CN(C1=NSC=C1)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)N(C)c1ccsn1 | false | CC(C)C(C)(C)C(C)C1CCCC1 | c1cnsc1 | 218.303 | 54.2508 | 1.4427 | 4 | 0 | 23 | 50.27 |
CNC1=C(Cl)C=C(CC(C)C#C)O1 | C#CC(C)Cc1cc(Cl)c(NC)o1 | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccoc1 | 197.665 | 54.9657 | 2.7865 | 2 | 1 | 25 | 25.17 |
OC1CC2(C1)CCN1C=CC(Cl)=C21 | OC1CC2(CCn3ccc(Cl)c32)C1 | false | CC1CC2(CCC3CCC(C)C32)C1 | c1cc2n(c1)CCC21CCC1 | 197.665 | 50.9778 | 1.9377 | 2 | 1 | 25 | 25.16 |
ON1C=CC2(C=O)C(C=C)N2C1=S | C=CC1N2C(=S)N(O)C=CC12C=O | false | CCC1C2C(C)C(C)CCC12CC | S=C1NC=CC2CN12 | 196.231 | 49.9825 | 0.2977 | 3 | 1 | 21 | 43.55 |
COS(=O)(=O)OC=C(C)C(C)C=C | C=CC(C)C(C)=COS(=O)(=O)OC | false | CCC(C)C(C)CCC(C)(C)CC | 206.263 | 50.1318 | 1.6201 | 4 | 0 | 27 | 52.6 | |
OCC1=C(O)C2=C(NCC2=NO)S1 | OCc1sc2c(c1O)C(=NO)CN2 | false | CCC1CC2CCC(CC)C2C1C | N=C1CNc2sccc21 | 200.219 | 48.7198 | 0.5498 | 6 | 4 | 21 | 85.08 |
CC1N=CN2C(C1N)C(=C)NC2=S | C=C1NC(=S)N2C=NC(C)C(N)C12 | false | CC1CCC2C(C)CC(C)C2C1C | C=C1NC(=S)N2C=NCCC12 | 196.279 | 56.4301 | -0.1835 | 3 | 2 | 25 | 53.65 |
CNC(=S)NC=CN1CCOC1=O | CNC(=S)NC=CN1CCOC1=O | true | CCC(C)CCCC1CCCC1C | O=C1NCCO1 | 201.251 | 51.9874 | 0.0037 | 3 | 2 | 24 | 53.6 |
CN1CC(=C)CC2=C1N=C(S2)C=C | C=Cc1nc2c(s1)CC(=C)CN2C | false | CCC1CC2CC(C)CC(C)C2C1 | C=C1CNc2ncsc2C1 | 192.287 | 58.319 | 2.3346 | 3 | 0 | 25 | 16.13 |
O=CCN1CCCN1C(=S)N1CC1 | O=CCN1CCCN1C(=S)N1CC1 | true | CCCC1CCCC1C(C)C1CC1 | S=C(N1CC1)N1CCCN1 | 199.279 | 53.131 | -0.2915 | 3 | 0 | 26 | 26.56 |
CN1NC(=S)N2C=C3C=CNC3=C12 | Cn1[nH]c(=S)n2cc3cc[nH]c3c12 | false | CC1CC(C)C2C1CC1CCCC12 | S=c1[nH][nH]c2c3[nH]ccc3cn12 | 192.247 | 53.4094 | 1.81669 | 3 | 2 | 21 | 40.92 |
OC12CN3C(CCS3(=O)=O)(C1)C=C2 | O=S1(=O)CCC23C=CC(O)(CN21)C3 | false | CC12CCC3(CCC(C)(C)C3C1)C2 | O=S1(=O)CCC23C=CC(CN21)C3 | 201.247 | 46.5476 | -0.5347 | 3 | 1 | 24 | 57.61 |
ON=C1C2CS(=O)(=O)NC2=CC1=C | C=C1C=C2NS(=O)(=O)CC2C1=NO | false | CCC1C(C)CC2CC(C)(C)CC21 | C=C1C=C2NS(=O)(=O)CC2C1=N | 200.219 | 46.857 | -0.1805 | 4 | 2 | 21 | 78.76 |
COC1=C(C)C(OC(C)=C)=C(C)S1 | C=C(C)Oc1c(C)sc(OC)c1C | false | CCC1CC(C)C(CC(C)C)C1C | c1ccsc1 | 198.287 | 55.787 | 3.28594 | 3 | 0 | 27 | 18.46 |
CC=CC1=CC2=C(N1)C(Cl)=C(N)N2 | CC=Cc1cc2[nH]c(N)c(Cl)c2[nH]1 | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2[nH]ccc2[nH]1 | 195.653 | 56.7798 | 2.7647 | 1 | 3 | 23 | 57.6 |
COC1=C(CCC(C)N)SC(O)=C1 | COc1cc(O)sc1CCC(C)N | false | CCC1CC(C)CC1CCC(C)C | c1ccsc1 | 201.291 | 54.5062 | 1.7421 | 4 | 2 | 28 | 55.48 |
NN=C1CC(=NO1)C1=CSC=C1O | NN=C1CC(c2cscc2O)=NO1 | false | CCC1CCC(C2CCCC2C)C1 | N=C1CC(c2ccsc2)=NO1 | 197.219 | 49.8452 | 0.8503 | 6 | 2 | 20 | 80.2 |
OCC1=CC2C3C2N(O)S(=O)(=O)C13 | O=S1(=O)C2C(CO)=CC3C2C3N1O | false | CCC1CC2C3C2C1C(C)(C)C3C | O=S1(=O)NC2C3C=CC1C32 | 203.219 | 42.2701 | -1.0635 | 4 | 2 | 22 | 77.84 |
CCC(O)C1CN=C(N)CS1(=O)=O | CCC(O)C1CN=C(N)CS1(=O)=O | true | CCC(C)C1CCC(C)CC1(C)C | O=S1(=O)CC=NCC1 | 206.267 | 50.362 | -1.0885 | 5 | 2 | 27 | 92.75 |
NC(=O)N(O)CCOC1=CC=CS1 | NC(=O)N(O)CCOc1cccs1 | false | CC(C)C(C)CCCC1CCCC1 | c1ccsc1 | 202.235 | 47.8899 | 0.8968 | 4 | 2 | 23 | 75.79 |
CC1=CC(C2NCC2O1)S(O)(=O)=O | CC1=CC(S(=O)(=O)O)C2NCC2O1 | false | CC1CC2CCC2C(C(C)(C)C)C1 | C1=COC2CNC2C1 | 205.235 | 45.7573 | -0.4828 | 4 | 2 | 24 | 75.63 |
CC1=CCC(CO)(CS1(=O)=O)C=O | CC1=CCC(C=O)(CO)CS1(=O)=O | false | CCC1(CC)CCC(C)C(C)(C)C1 | O=S1(=O)C=CCCC1 | 204.247 | 47.7436 | -0.1137 | 4 | 1 | 25 | 71.44 |
CCC1=CN2OC(=O)C(Cl)=C2CO1 | CCC1=Cn2oc(=O)c(Cl)c2CO1 | false | CCC1CCC2C(C1)CC(C)C2C | O=c1cc2n(o1)C=COC2 | 201.609 | 47.331 | 1.8333 | 4 | 0 | 21 | 44.37 |
CC#CC1C(C)NC(=S)N1C=NN | CC#CC1C(C)NC(=S)N1C=NN | true | CCCC1C(C)CC(C)C1CCC | S=C1NCCN1 | 196.279 | 56.9521 | -0.1411 | 3 | 2 | 25 | 53.65 |
NC1=COC=C2C1=NC=CS2(=O)=O | NC1=COC=C2C1=NC=CS2(=O)=O | true | CC1CCCC2C1CCCC2(C)C | O=S1(=O)C=CN=C2C=COC=C21 | 198.203 | 46.9332 | -0.0013 | 5 | 1 | 19 | 81.75 |
NC1=CS(=O)(=O)OCCCCC=C1 | NC1=CS(=O)(=O)OCCCCC=C1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)C=CC=CCCCCO1 | 203.263 | 50.1332 | 0.873 | 4 | 1 | 26 | 69.39 |
CC(C1CCS1(=O)=O)C(=O)CCO | CC(C(=O)CCO)C1CCS1(=O)=O | false | CCCC(C)C(C)C1CCC1(C)C | O=S1(=O)CCC1 | 206.263 | 48.0656 | -0.2389 | 4 | 1 | 27 | 71.44 |
CC=C(CCO)OC1=NC=C(O)S1 | CC=C(CCO)Oc1ncc(O)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 201.247 | 49.8666 | 1.5137 | 5 | 2 | 24 | 62.58 |
CCN(C=N)C(=O)C1=C(C)SN=N1 | CCN(C=N)C(=O)c1nnsc1C | false | CCC(CC)C(C)C1CCCC1C | c1csnn1 | 198.251 | 50.1402 | 0.91569 | 5 | 1 | 23 | 69.94 |
C1CC(CO1)C1=NSC2=NC=NN12 | c1nc2snc(C3CCOC3)n2n1 | false | C1CCC(C2CCC3CCCC32)C1 | c1nc2snc(C3CCOC3)n2n1 | 196.235 | 46.836 | 0.6897 | 6 | 0 | 21 | 52.31 |
CC1(NCCNC1S(O)(=O)=O)C=O | CC1(C=O)NCCNC1S(=O)(=O)O | false | CCC1(C)CCCCC1C(C)(C)C | C1CNCCN1 | 208.239 | 45.811 | -1.6493 | 5 | 3 | 25 | 95.5 |
CCCN1CC(C1)ON(C)C(N)=S | CCCN1CC(ON(C)C(N)=S)C1 | false | CCCC1CC(CC(C)C(C)C)C1 | C1CNC1 | 203.311 | 56.1524 | 0.1876 | 3 | 1 | 30 | 41.73 |
CC12NCCCC3NC1S(=O)(=O)C23 | CC12NCCCC3NC1S(=O)(=O)C32 | false | CC1(C)C2CC3CCCCC2(C)C31 | O=S1(=O)C2NC3CCCNC2C31 | 202.279 | 49.0612 | -0.7766 | 4 | 2 | 27 | 58.2 |
ON1C2C3OCC(C=C)(C23)S1(=O)=O | C=CC12COC3C(C31)N(O)S2(=O)=O | false | CCC12CCC3C(C(C)C1(C)C)C32 | O=S1(=O)NC2C3OCC1C23 | 203.219 | 42.4913 | -0.657 | 4 | 1 | 22 | 66.84 |
COC1=CN(C=C)C2=C1C=C(N)S2 | C=Cn1cc(OC)c2cc(N)sc21 | false | CCC1CC(CC)C2CC(C)CC12 | c1cc2ccsc2[nH]1 | 194.259 | 57.1664 | 2.3941 | 4 | 1 | 23 | 40.18 |
CCC1=COC=C1C1=NSC(C)=N1 | CCc1cocc1-c1nsc(C)n1 | false | CCC1CCCC1C1CCC(C)C1 | c1cc(-c2ncsn2)co1 | 194.259 | 51.726 | 2.66892 | 4 | 0 | 23 | 38.92 |
O=CCC1C2OC(CC1=O)S2(=O)=O | O=CCC1C(=O)CC2OC1S2(=O)=O | false | CCCC1C(C)CC2CC1C2(C)C | O=C1CC2OC(C1)S2(=O)=O | 204.203 | 41.3758 | -0.7384 | 5 | 0 | 21 | 77.51 |
NCCNS(=O)(=O)C=CC(O)CO | NCCNS(=O)(=O)C=CC(O)CO | true | CCCCC(C)(C)CCC(C)CC | 210.255 | 48.2095 | -2.2686 | 5 | 4 | 27 | 112.65 | |
CC(C)=C(CCO)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(CCO)=C(C)C | false | CCCC(C(C)C)C(C)(C)CCC | 202.275 | 52.6966 | 0.7107 | 3 | 1 | 27 | 54.37 | |
CS(=O)(=O)CC1OC(=C)CN=C1N | C=C1CN=C(N)C(CS(C)(=O)=O)O1 | false | CC1CCC(C)C(CC(C)(C)C)C1 | C=C1CN=CCO1 | 204.251 | 50.2132 | -0.6993 | 5 | 1 | 25 | 81.75 |
CC1=NN2CC(N)(C=NO)C2=C1Cl | Cc1nn2c(c1Cl)C(N)(C=NO)C2 | false | CCCC1(C)CC2CC(C)C(C)C21 | c1cc2n(n1)CC2 | 200.629 | 48.1179 | 0.47252 | 5 | 2 | 22 | 76.43 |
NC1=NC=C(S1)C(O)CCC1CO1 | Nc1ncc(C(O)CCC2CO2)s1 | false | CC1CCC(C(C)CCC2CC2)C1 | c1ncc(CCCC2CO2)s1 | 200.263 | 50.4602 | 0.9377 | 5 | 2 | 25 | 71.67 |
CC(=O)N1N=CCS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC=NN1C(C)=O | false | CC(C)C1CCCC(C)(C)CC1C | C=C1NN=CCS(=O)(=O)N1 | 203.223 | 47.0745 | -0.7751 | 4 | 1 | 22 | 78.84 |
CNCC(C)C1=C(N)NC(S1)=NO | CNCC(C)c1sc(=NO)[nH]c1N | false | CCCC(C)C1CC(CC)CC1C | N=c1[nH]ccs1 | 202.283 | 52.7733 | 0.2712 | 5 | 4 | 27 | 86.43 |
CC=C1C=COC2=C1SC(=N)N2N | CC=C1C=COc2c1sc(=N)n2N | false | CCC1CCCC2C(C)C(C)CC12 | C=C1C=COc2[nH]c(=N)sc21 | 195.247 | 51.7331 | 1.05227 | 5 | 2 | 22 | 64.03 |
CC(N)C=CC(C)C1=NOC=C1Cl | CC(N)C=CC(C)c1nocc1Cl | false | CC(C)CCC(C)C1CCCC1C | c1cnoc1 | 200.669 | 52.7174 | 2.3349 | 3 | 1 | 26 | 52.05 |
C1CC2=C(C=CS2)N=C2SN=NN12 | c1cc2c(s1)CCN1N=NSC1=N2 | false | C1CC2CCC3CCCC3CC2C1 | c1cc2c(s1)CCN1N=NSC1=N2 | 210.287 | 54.271 | 2.6227 | 6 | 0 | 19 | 40.32 |
CC1(CCO)CC2=NSC(C#C)=C12 | C#Cc1snc2c1C(C)(CCO)C2 | false | CCCC1(C)CC2CCC(CC)C21 | c1snc2c1CC2 | 193.271 | 52.8078 | 1.3206 | 3 | 1 | 24 | 33.12 |
CC#CC1(CN(C)C(=S)N1)C(C)=O | CC#CC1(C(C)=O)CN(C)C(=S)N1 | false | CCCC1(C(C)C)CC(C)C(C)C1 | S=C1NCCN1 | 196.275 | 55.2257 | 0.1574 | 2 | 1 | 25 | 32.34 |
CNC1CC(=O)C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C(NC)CC1=O | false | CCC1CC(C)(C)C(CC)CC1C | O=C1CCS(=O)(=O)NC1 | 202.235 | 47.1482 | -1.5741 | 4 | 2 | 23 | 75.27 |
NN1C2C(NNC1=S)C2(C=C)C=C | C=CC1(C=C)C2NNC(=S)N(N)C21 | false | CCC1(CC)C2CCC(C)C(C)C21 | S=C1NNC2CC2N1 | 196.279 | 55.2988 | -0.336 | 3 | 3 | 25 | 53.32 |
CN(C)N=CN1CC(O)CS1(=O)=O | CN(C)N=CN1CC(O)CS1(=O)=O | true | CC(C)CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 207.255 | 48.6786 | -1.5024 | 5 | 1 | 26 | 73.21 |
CCC=CN=C(NO)C1=CN=NS1 | CCC=CN=C(NO)c1cnns1 | false | CCCCCC(CC)C1CCCC1 | c1csnn1 | 198.251 | 50.7992 | 1.1872 | 5 | 2 | 23 | 70.4 |
CC(CCN)C1=NNS(=O)(=O)CC1 | CC(CCN)C1=NNS(=O)(=O)CC1 | true | CCCC(C)C1CCC(C)(C)CC1 | O=S1(=O)CCC=NN1 | 205.283 | 51.8099 | -0.3496 | 4 | 2 | 28 | 84.55 |
OC1(C=C)C2C(=C)OS(=O)(=O)C12O | C=CC1(O)C2C(=C)OS(=O)(=O)C21O | false | CCC1(C)C2C(C)CC(C)(C)C21C | C=C1OS(=O)(=O)C2CC12 | 204.203 | 42.7314 | -0.9044 | 5 | 2 | 21 | 83.83 |
N=C1OS(=O)(=O)NCC2(CN12)C#C | C#CC12CNS(=O)(=O)OC(=N)N1C2 | false | CCC12CCC(C)(C)CC(C)C1C2 | N=C1OS(=O)(=O)NCC2CN12 | 201.207 | 44.0042 | -1.52663 | 4 | 2 | 20 | 82.26 |
CC1CC2(COS2(=O)=O)C(=O)C=C1 | CC1C=CC(=O)C2(COS2(=O)=O)C1 | false | CC1CCC(C)C2(CCC2(C)C)C1 | O=C1C=CCCC12COS2(=O)=O | 202.231 | 45.5308 | 0.2503 | 4 | 0 | 23 | 60.44 |
NN1C=C2OC(C2=C1)C1=CSN=N1 | Nn1cc2c(c1)C(c1csnn1)O2 | false | CC1CC2CC(C3CCCC3)C2C1 | c1snnc1C1Oc2c[nH]cc21 | 194.219 | 46.9624 | 0.5352 | 6 | 1 | 19 | 65.96 |
CONC(=S)NC(C)=C1CCOC1 | CONC(=S)NC(C)=C1CCOC1 | true | CCCC(C)CC(C)C1CCCC1 | C=C1CCOC1 | 202.279 | 54.0144 | 0.7062 | 3 | 2 | 27 | 42.52 |
CC(C1=NC=C(O)S1)C1(N)CC1O | CC(c1ncc(O)s1)C1(N)CC1O | false | CC1CCC(C(C)C2(C)CC2C)C1 | c1csc(CC2CC2)n1 | 200.263 | 49.736 | 0.4143 | 5 | 3 | 25 | 79.37 |
O=S1(=O)CCC2(COC=CC12)C#C | C#CC12CCS(=O)(=O)C1C=COC2 | false | CCC12CCCCC1C(C)(C)CC2 | O=S1(=O)CCC2COC=CC21 | 198.243 | 48.5498 | 0.337 | 3 | 0 | 23 | 43.37 |
CC12CC1NNC1=C(SC=C21)N=N | CC12CC1NNc1c2csc1N=N | false | CCC1CCC2C1CCC1CC12C | c1scc2c1NNC1CC21 | 194.263 | 51.6421 | 2.37067 | 5 | 3 | 23 | 60.27 |
C=CC1(CC2CCC2)COS1(=O)=O | C=CC1(CC2CCC2)COS1(=O)=O | true | CCC1(CC2CCC2)CCC1(C)C | O=S1(=O)OCC1CC1CCC1 | 202.275 | 49.7578 | 1.4614 | 3 | 0 | 27 | 43.37 |
CC(NC1=CC2=C(O1)SC=N2)C#C | C#CC(C)Nc1cc2ncsc2o1 | false | CCC(C)CC1CC2CCCC2C1 | c1cc2ncsc2o1 | 192.243 | 53.8037 | 2.3229 | 4 | 1 | 21 | 38.06 |
CC1(C=CC2OC12)N1N=NSC1=O | CC1(n2nnsc2=O)C=CC2OC21 | false | CC1CCCC1C1(C)CCC2CC21 | O=c1snnn1C1C=CC2OC21 | 197.219 | 45.618 | -0.2478 | 6 | 0 | 20 | 60.31 |
CC1(OC1CC#C)C=CS(N)(=O)=O | C#CCC1OC1(C)C=CS(N)(=O)=O | false | CCCC1CC1(C)CCC(C)(C)C | C1CO1 | 201.247 | 48.9752 | -0.0306 | 3 | 1 | 24 | 72.69 |
COC1C2C(C)C2CC(O)S1(=O)=O | COC1C2C(C)C2CC(O)S1(=O)=O | true | CCC1C2C(C)C2CC(C)C1(C)C | O=S1(=O)CCC2CC2C1 | 206.263 | 46.4846 | -0.0221 | 4 | 1 | 27 | 63.6 |
CC#CCN1C=CN2C=CC(Cl)=C12 | CC#CCn1ccn2ccc(Cl)c12 | false | CCCCC1CCC2CCC(C)C12 | c1cc2[nH]ccn2c1 | 192.649 | 53.847 | 2.4175 | 2 | 0 | 22 | 9.34 |
CC(N)C(NS(N)(=O)=O)C(=C)CN | C=C(CN)C(NS(N)(=O)=O)C(C)N | false | CCC(C)C(CC(C)(C)C)C(C)C | 208.287 | 51.8747 | -1.9898 | 4 | 4 | 29 | 124.23 | |
CC1=NN=CC2=C1N=C(S2)[N+]([O-])=O | Cc1nncc2sc([N+](=O)[O-])nc12 | false | CC(C)C1CC2CCCC(C)C2C1 | c1nc2cnncc2s1 | 196.191 | 46.6014 | 1.30292 | 6 | 0 | 17 | 81.81 |
NC1C2CN3CC1N2C1=CSC=C31 | NC1C2CN3CC1N2c1cscc13 | false | CC1C2CC3CC1C2C1CCCC31 | c1scc2c1N1CC3CC(C1)N23 | 193.275 | 54.5624 | 0.4662 | 4 | 1 | 24 | 32.5 |
CN(NC=O)C1=C2C(N)CC2=CS1 | CN(NC=O)c1scc2c1C(N)C2 | false | CCCC(C)C1CCC2CC(C)C21 | c1scc2c1CC2 | 197.263 | 52.5541 | 0.4012 | 4 | 2 | 24 | 58.36 |
CN1OCC2CC2C(CN)S1(=O)=O | CN1OCC2CC2C(CN)S1(=O)=O | true | CCC1C2CC2CCC(C)C1(C)C | O=S1(=O)CC2CC2CON1 | 206.267 | 47.0742 | -0.8434 | 4 | 1 | 27 | 72.63 |
CC1C(OC=C1CS(O)(=O)=O)C=O | CC1C(CS(=O)(=O)O)=COC1C=O | false | CCC1CCC(CC(C)(C)C)C1C | C1=COCC1 | 206.219 | 44.5996 | -0.0081 | 4 | 1 | 23 | 80.67 |
COCCC1OCC2CC1S2(=O)=O | COCCC1OCC2CC1S2(=O)=O | true | CCCCC1CCC2CC1C2(C)C | O=S1(=O)C2COCC1C2 | 206.263 | 47.3458 | -0.0226 | 4 | 0 | 27 | 52.6 |
ClC1=C(OC=C1)C1CCC=CCN1 | Clc1ccoc1C1CCC=CCN1 | false | CC1CCCC1C1CCCCCC1 | C1=CCNC(c2ccco2)CC1 | 197.665 | 52.8357 | 2.9137 | 2 | 1 | 25 | 25.17 |
CC(=O)C1=C2N=C(N)N(O)C2=CS1 | CC(=O)c1scc2c1nc(N)n2O | false | CC(C)C1CCC2C(C)C(C)CC12 | c1nc2cscc2[nH]1 | 197.219 | 49.2114 | 1.1199 | 6 | 2 | 20 | 81.14 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.