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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CN3CCC(C13)C1=NSN=C21 | CC12CN3CCC(c4nsnc41)C32 | false | CC12CC3CCC(C4CCCC41)C32 | C1CN2CC3c4nsnc4C1C32 | 193.275 | 49.98 | 0.9809 | 4 | 0 | 24 | 29.02 |
CC1(CS(O)(=O)=O)COC2C(N)C12 | CC1(CS(=O)(=O)O)COC2C(N)C21 | false | CC1C2CCC(C)(CC(C)(C)C)C12 | C1CC2CC2O1 | 207.251 | 45.728 | -0.7636 | 4 | 2 | 26 | 89.62 |
C=NOC12COC3C1NC2S3(=O)=O | C=NOC12COC3C1NC2S3(=O)=O | true | CCCC12CCC3C1CC2C3(C)C | O=S1(=O)C2NC3C2COC31 | 204.207 | 42.7365 | -1.56 | 6 | 1 | 21 | 76.99 |
CC1CC2COC3=C(SC(=N)N3)C12 | CC1CC2COc3[nH]c(=N)sc3C12 | false | CC1CC2CCC3CC(C)C3C2C1 | N=c1[nH]c2c(s1)C1CCC1CO2 | 196.275 | 50.0314 | 1.68767 | 3 | 2 | 25 | 48.87 |
COC1=NC(=NS1(=O)=O)C1CC1C | COC1=NC(C2CC2C)=NS1(=O)=O | false | CCC1CC(C2CC2C)CC1(C)C | O=S1(=O)C=NC(C2CC2)=N1 | 202.235 | 48.0698 | 0.3867 | 4 | 0 | 23 | 68.09 |
CNN1C(=O)CN(CC(C)=O)C1=S | CNN1C(=O)CN(CC(C)=O)C1=S | true | CCC1C(C)CC(CC(C)C)C1C | O=C1CNC(=S)N1 | 201.251 | 50.7577 | -0.8611 | 4 | 1 | 24 | 52.65 |
C#CC1=COC(C#N)C2=NSC=C12 | C#CC1=COC(C#N)c2nscc21 | false | CCC1CCC(CC)C2CCCC12 | C1=Cc2csnc2CO1 | 188.211 | 48.363 | 1.71208 | 4 | 0 | 17 | 45.91 |
CC1C2CC1(N)C1=C(SC=C1)C=C2 | CC1C2C=Cc3sccc3C1(N)C2 | false | CC1C2CCC3CCCC3C1(C)C2 | C1=CC2CC(C2)c2ccsc21 | 191.299 | 56.4894 | 2.5849 | 2 | 1 | 26 | 26.02 |
CC1(CCS(=O)(=O)NC=NC1)C#N | CC1(C#N)CCS(=O)(=O)NC=NC1 | false | CCC1(C)CCCCC(C)(C)CC1 | O=S1(=O)CCCCN=CN1 | 201.251 | 48.6185 | -0.13232 | 4 | 1 | 24 | 82.32 |
OC1=C2CCNC2=C(CC2CC2)S1 | Oc1sc(CC2CC2)c2c1CCN2 | false | CC1CC(CC2CC2)C2CCCC12 | c1sc(CC2CC2)c2c1CCN2 | 195.287 | 54.6055 | 2.3742 | 3 | 2 | 26 | 32.26 |
CC1NCC=C1CC1=NNC(=O)S1 | CC1NCC=C1Cc1n[nH]c(=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1[nH]nc(CC2=CCNC2)s1 | 197.263 | 51.9864 | 0.292 | 4 | 2 | 24 | 57.78 |
CC1CCCC2OS(=O)(=O)C2(N)C1 | CC1CCCC2OS(=O)(=O)C2(N)C1 | true | CC1CCCC2CC(C)(C)C2(C)C1 | O=S1(=O)OC2CCCCCC21 | 205.279 | 48.3432 | 0.5801 | 4 | 1 | 28 | 69.39 |
CS(=O)(=O)N1CCNCCC1CN | CS(=O)(=O)N1CCNCCC1CN | true | CCC1CCCCCC1C(C)(C)C | C1CNCCNC1 | 207.299 | 51.8789 | -1.4314 | 4 | 2 | 30 | 75.43 |
CC1=NC2=C(S1)C=C(C=NO)N2O | Cc1nc2c(cc(C=NO)n2O)s1 | false | CCCC1CC2CC(C)CC2C1C | c1cc2scnc2[nH]1 | 197.219 | 48.912 | 1.45162 | 6 | 2 | 20 | 70.64 |
CN1C=CC(Cl)=C1C1=C(N)N=NS1 | Cn1ccc(Cl)c1-c1snnc1N | false | CC1CCCC1C1C(C)CCC1C | c1c[nH]c(-c2cnns2)c1 | 214.681 | 53.7384 | 1.7792 | 5 | 1 | 20 | 56.73 |
CC(O)C(CNCC=O)NC(N)=S | CC(O)C(CNCC=O)NC(N)=S | true | CCCCCC(CC(C)C)C(C)C | 205.283 | 54.3236 | -1.6425 | 4 | 4 | 28 | 87.38 | |
OC1CC(OC2=CC=NS2)=NN=C1 | OC1C=NN=C(Oc2ccns2)C1 | false | CC1CCCC(CC2CCCC2)C1 | C1=NN=C(Oc2ccns2)CC1 | 197.219 | 49.2928 | 0.6708 | 6 | 1 | 20 | 67.07 |
CC1=CSN(C2CCS2(=O)=O)C1=O | Cc1csn(C2CCS2(=O)=O)c1=O | false | CC1CCC(C2CCC2(C)C)C1C | O=c1ccsn1C1CCS1(=O)=O | 219.287 | 50.7568 | 0.53532 | 5 | 0 | 22 | 56.14 |
CC(N)C1OC2CC1C1=C2SC=C1 | CC(N)C1OC2CC1c1ccsc12 | false | CC(C)C1CC2CC1C1CCCC21 | c1cc2c(s1)C1CC2CO1 | 195.287 | 52.9404 | 2.0225 | 3 | 1 | 26 | 35.25 |
CC1=CC(=O)C(NC(=S)N1)=CC=O | CC1=CC(=O)C(=CC=O)NC(=S)N1 | false | CCCC1CC(C)CC(C)CC1C | C=C1NC(=S)NC=CC1=O | 196.231 | 51.7804 | 0.0198 | 3 | 2 | 21 | 58.2 |
CCCC1=CC2=C(CC(NN)=C2)S1 | CCCc1cc2c(s1)CC(NN)=C2 | false | CCCC1CC2CC(CC)CC2C1 | C1=Cc2ccsc2C1 | 194.303 | 57.3181 | 2.0609 | 3 | 2 | 27 | 38.05 |
CS(=O)(=O)OCCOC(C=C)C#C | C#CC(C=C)OCCOS(C)(=O)=O | false | CCC(CC)CCCCC(C)(C)C | 204.247 | 49.5658 | 0.167 | 4 | 0 | 25 | 52.6 | |
OCC1=CC2C(O)S(=O)(=O)N2NC1 | O=S1(=O)C(O)C2C=C(CO)CNN21 | false | CCC1CCC2C(C1)C(C)C2(C)C | O=S1(=O)CC2C=CCNN21 | 206.223 | 43.7251 | -2.2443 | 5 | 3 | 23 | 89.87 |
CCC(O)S(=O)(=O)NC(=N)C=NO | CCC(O)S(=O)(=O)NC(=N)C=NO | true | CCCC(C)CC(C)(C)C(C)CC | 209.227 | 46.3585 | -0.92853 | 6 | 4 | 24 | 122.84 | |
CC1(CC1CO)C=CN(N)C(N)=S | CC1(C=CN(N)C(N)=S)CC1CO | false | CCC1CC1(C)CCC(C)C(C)C | C1CC1 | 201.295 | 55.2516 | -0.0621 | 3 | 3 | 28 | 75.51 |
C=C(OC=O)C1N=CNNS1(=O)=O | C=C(OC=O)C1N=CNNS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | O=S1(=O)CN=CNN1 | 205.195 | 43.7602 | -1.5349 | 6 | 2 | 20 | 96.86 |
C=CC1CN1CC1=NC(C=C)=NS1 | C=Cc1nsc(CN2CC2C=C)n1 | false | CCC1CCC(CC2CC2CC)C1 | c1nsc(CN2CC2)n1 | 193.275 | 54.395 | 1.5513 | 4 | 0 | 24 | 28.79 |
ON=C1NC(=C)C2NS(=O)(=O)C=C12 | C=C1NC(=NO)C2=CS(=O)(=O)NC12 | false | CCC1CC(C)C2CC(C)(C)CC12 | C=C1NC(=N)C2=CS(=O)(=O)NC12 | 201.207 | 45.4237 | -0.9235 | 4 | 3 | 20 | 90.79 |
CC(N)C1C(N)C1C#CS(N)(=O)=O | CC(N)C1C(N)C1C#CS(N)(=O)=O | true | CC(C)C1C(C)C1CCC(C)(C)C | C1CC1 | 203.267 | 49.488 | -1.8437 | 4 | 3 | 26 | 112.2 |
CC(C)C(N)C(=C)N(C)S(N)(=O)=O | C=C(C(N)C(C)C)N(C)S(N)(=O)=O | false | CC(C)C(C)C(C)C(C)C(C)(C)C | 207.299 | 52.8236 | -0.3813 | 3 | 2 | 30 | 89.42 | |
O=S1(=O)CCC1CCNN=CC#N | N#CC=NNCCC1CCS1(=O)=O | false | CCCCCCCC1CCC1(C)C | O=S1(=O)CCC1 | 201.251 | 48.9165 | -0.33742 | 5 | 1 | 24 | 82.32 |
CS(=O)(=O)C(CO)C(=N)NCC=C | C=CCNC(=N)C(CO)S(C)(=O)=O | false | CCCCC(C)C(CC)C(C)(C)C | 206.267 | 51.644 | -0.85523 | 4 | 3 | 27 | 90.25 | |
CCC1=C(C)SC=C1C(C)=CCO | CCc1c(C(C)=CCO)csc1C | false | CCCC(C)C1CCC(C)C1CC | c1ccsc1 | 196.315 | 59.1708 | 3.01452 | 2 | 1 | 29 | 20.23 |
CC1=C(Cl)C2=C(O1)ONC(=C2)C#N | Cc1oc2c(c1Cl)C=C(C#N)NO2 | false | CCC1CCC2CC(C)C(C)C2C1 | C1=Cc2ccoc2ON1 | 196.593 | 45.8087 | 2.0029 | 4 | 1 | 18 | 58.19 |
CC1N(C)C(=O)C2CC1(C)S2(=O)=O | CC1N(C)C(=O)C2CC1(C)S2(=O)=O | true | CC1C(C)C(C)C2(C)CC1C2(C)C | O=C1NCC2CC1S2(=O)=O | 203.263 | 47.9618 | -0.2073 | 3 | 0 | 26 | 54.45 |
CC1=NC(O)=C(Cl)C(O1)=NN1CC1 | Cc1nc(O)c(Cl)c(=NN2CC2)o1 | false | CC1CC(C)C(C)C(CC2CC2)C1 | c1cc(=NN2CC2)ocn1 | 201.613 | 45.0508 | 0.47332 | 5 | 1 | 21 | 61.63 |
CCC1=NOCS(=O)(=O)C=C1OC | CCC1=NOCS(=O)(=O)C=C1OC | true | CCC1CCCC(C)(C)CC1CC | O=S1(=O)C=CC=NOC1 | 205.235 | 47.6898 | 0.6427 | 5 | 0 | 24 | 64.96 |
CC(=C)C1=CC2=C(N=N1)S(=O)(=O)C2 | C=C(C)c1cc2c(nn1)S(=O)(=O)C2 | false | CC(C)C1CCC2C(C1)CC2(C)C | O=S1(=O)Cc2ccnnc21 | 196.231 | 47.6298 | 0.797 | 4 | 0 | 21 | 59.92 |
OC1=C2C3C4C=CC(CC2=CS1)C34 | Oc1scc2c1C1C3C=CC(C2)C31 | false | CC1CCC2CC3CCC4C3C4C12 | C1=CC2C3c4cscc4CC1C23 | 190.267 | 52.0388 | 2.5254 | 2 | 1 | 23 | 20.23 |
CC1OCC1NC(=S)N(O)CCN | CC1OCC1NC(=S)N(O)CCN | true | CCCC(C)C(C)CC1CCC1C | C1COC1 | 205.283 | 52.4826 | -0.7019 | 4 | 3 | 28 | 70.75 |
CN1CC(=O)C2=C(C=NS2)C1C#C | C#CC1c2cnsc2C(=O)CN1C | false | CCC1C(C)CC(C)C2CCCC12 | O=C1CNCc2cnsc21 | 192.243 | 50.6485 | 0.9455 | 4 | 0 | 21 | 33.2 |
O=S1(=O)CC2(CCOC=C2C#N)N1 | N#CC1=COCCC12CS(=O)(=O)N2 | false | CCC1CCCCC12CC(C)(C)C2 | O=S1(=O)CC2(C=COCC2)N1 | 200.219 | 43.9185 | -0.51402 | 4 | 1 | 21 | 79.19 |
ClC1=CN(N=C)C(COC=C)=C1Cl | C=COCc1c(Cl)c(Cl)cn1N=C | false | CCCCC1C(CC)CC(C)C1C | c1cc[nH]c1 | 219.071 | 54.385 | 2.9187 | 3 | 0 | 21 | 26.52 |
CC1C2CCN(O)C(=N)C1S2(=O)=O | CC1C2CCN(O)C(=N)C1S2(=O)=O | true | CC1CCC2C(C)C(C1C)C2(C)C | N=C1NCCC2CC1S2(=O)=O | 204.251 | 46.496 | -0.13973 | 4 | 2 | 25 | 81.46 |
CNN1C(=S)NC2(C)CC12C(O)=O | CNN1C(=S)NC2(C)CC12C(=O)O | false | CCC1C(C)CC2(C)CC12C(C)C | S=C1NC2CC2N1 | 201.251 | 50.0212 | -0.7033 | 3 | 3 | 24 | 64.6 |
NC1(CC1)C1(CO)CONS1(=O)=O | NC1(C2(CO)CONS2(=O)=O)CC1 | false | CCC1(C2(C)CC2)CCCC1(C)C | O=S1(=O)NOCC1C1CC1 | 208.239 | 43.9767 | -1.9266 | 5 | 3 | 25 | 101.65 |
CC(C)=CC#CC1=C(SN=N1)C=C | C=Cc1snnc1C#CC=C(C)C | false | CCC1CCCC1CCCC(C)C | c1csnn1 | 190.271 | 56.309 | 2.4988 | 3 | 0 | 23 | 25.78 |
CN(C=C)C(=O)N(CC#N)C(N)=S | C=CN(C)C(=O)N(CC#N)C(N)=S | false | CCCC(C(C)C)C(C)C(C)CC | 198.251 | 52.4604 | 0.25088 | 3 | 1 | 23 | 73.36 | |
O=C1C2CC3OC3CC2CS1(=O)=O | O=C1C2CC3OC3CC2CS1(=O)=O | true | CC1C2CC3CC3CC2CC1(C)C | O=C1C2CC3OC3CC2CS1(=O)=O | 202.231 | 43.6688 | -0.265 | 4 | 0 | 23 | 63.74 |
CC1CN1C(CCO)S(=O)(=O)C#N | CC1CN1C(CCO)S(=O)(=O)C#N | true | CCCC(C1CC1C)C(C)(C)CC | C1CN1 | 204.251 | 46.1916 | -0.70512 | 5 | 1 | 25 | 81.17 |
CC#CC1(C)CS(=O)(=O)C(=C)C1O | C=C1C(O)C(C)(C#CC)CS1(=O)=O | false | CCCC1(C)CC(C)(C)C(C)C1C | C=C1CCCS1(=O)=O | 200.259 | 50.4906 | 0.319 | 3 | 1 | 25 | 54.37 |
CCCC1CN2CC1C2S(N)(=O)=O | CCCC1CN2CC1C2S(N)(=O)=O | true | CCCC1CC2CC1C2C(C)(C)C | C1CN2CC1C2 | 204.295 | 50.3562 | -0.0373 | 3 | 1 | 29 | 63.4 |
CNCCC1=NN=CC(=O)C(Cl)=C1 | CNCCc1cc(Cl)c(=O)cnn1 | false | CCCCC1CCCC(C)C(C)C1 | O=c1cccnnc1 | 199.641 | 50.9427 | 0.2521 | 4 | 1 | 23 | 54.88 |
O=S(=O)(OC=CC1CO1)C=CC#C | C#CC=CS(=O)(=O)OC=CC1CO1 | false | CCCCC(C)(C)CCCC1CC1 | C1CO1 | 200.215 | 46.8578 | 0.3922 | 4 | 0 | 21 | 55.9 |
O=CNC1=CC(NNS1(=O)=O)C#C | C#CC1C=C(NC=O)S(=O)(=O)NN1 | false | CCCC1CC(CC)CCC1(C)C | O=S1(=O)C=CCNN1 | 201.207 | 45.0949 | -1.9868 | 4 | 3 | 20 | 87.3 |
CN1N=C2C(C=CC=C2Cl)=C1CN | Cn1nc2c(Cl)cccc2c1CN | false | CCC1C(C)CC2C(C)CCCC12 | c1ccc2n[nH]cc2c1 | 195.653 | 53.6154 | 1.6854 | 3 | 1 | 23 | 43.84 |
OC1CC(OC2=CSC(O)=C2)C=C1 | Oc1cc(OC2C=CC(O)C2)cs1 | false | CC1CCC(CC2CCC(C)C2)C1 | C1=CC(Oc2ccsc2)CC1 | 198.243 | 50.1636 | 1.5219 | 4 | 2 | 23 | 49.69 |
NC(=S)N1CCC(CO)N2CC1C2 | NC(=S)N1CCC(CO)N2CC1C2 | true | CCC1CCC(C(C)C)C2CC1C2 | C1CNC2CN(C1)C2 | 201.295 | 54.3432 | -1.0192 | 3 | 2 | 28 | 52.73 |
CC1OC2(C=O)C(CO)C2S1(=O)=O | CC1OC2(C=O)C(CO)C2S1(=O)=O | true | CCC1C2C(C)(C)C(C)CC12CC | O=S1(=O)COC2CC21 | 206.219 | 42.6256 | -1.2942 | 5 | 1 | 23 | 80.67 |
CC1(C)CC2=C(NC(=O)C(Cl)=C2)O1 | CC1(C)Cc2cc(Cl)c(=O)[nH]c2O1 | false | CC1CC2CC(C)(C)CC2CC1C | O=c1ccc2c([nH]1)OCC2 | 199.637 | 50.4837 | 1.7418 | 2 | 1 | 23 | 42.09 |
C=CCOC12CC(C=CO1)S2(=O)=O | C=CCOC12CC(C=CO1)S2(=O)=O | true | CCCCC12CCCC(C1)C2(C)C | O=S1(=O)C2C=COC1C2 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
CC(=O)C12CC1NN=CN2C(N)=S | CC(=O)C12CC1NN=CN2C(N)=S | true | CC(C)C1CCCC2CC21C(C)C | C1=NNC2CC2N1 | 198.251 | 52.0691 | -0.8214 | 4 | 2 | 23 | 70.72 |
OS(=O)(=O)CCC12CN1CCC2=O | O=C1CCN2CC12CCS(=O)(=O)O | false | CC1CCC2CC12CCC(C)(C)C | O=C1CCN2CC12 | 205.235 | 44.9606 | -0.7085 | 4 | 1 | 24 | 74.45 |
CC=C1C2CC(N1C=NC)S2(=O)=O | CC=C1C2CC(N1C=NC)S2(=O)=O | true | CCCC1C(CC)C2CC1C2(C)C | C=C1NC2CC1S2(=O)=O | 200.263 | 51.1248 | 0.3771 | 3 | 0 | 25 | 49.74 |
CCNC1C(C)C1S(=O)(=O)C(C)O | CCNC1C(C)C1S(=O)(=O)C(C)O | true | CCCC1C(C)C1C(C)(C)C(C)C | C1CC1 | 207.295 | 51.0173 | -0.2641 | 4 | 2 | 30 | 66.4 |
CC1(C)OS(=O)(=O)NCC1(C)C#N | CC1(C#N)CNS(=O)(=O)OC1(C)C | false | CCC1(C)CCC(C)(C)CC1(C)C | O=S1(=O)NCCCO1 | 204.251 | 45.8065 | 0.15948 | 4 | 1 | 25 | 79.19 |
CC1N(C=N)C(C)C2=C1SC=C2N | CC1c2scc(N)c2C(C)N1C=N | false | CCC1C(C)C2CCC(C)C2C1C | c1cc2c(s1)CNC2 | 195.291 | 56.1841 | 2.37497 | 3 | 2 | 26 | 53.11 |
CC(COC(C)=CS(O)(=O)=O)C#C | C#CC(C)COC(C)=CS(=O)(=O)O | false | CCC(C)CCC(C)CC(C)(C)C | 204.247 | 49.2546 | 1.0214 | 3 | 1 | 25 | 63.6 | |
OCC(C#C)C1=C(C#N)C(=N)SN1 | C#CC(CO)c1[nH]sc(=N)c1C#N | false | CCC(CC)C1CCC(C)C1CC | N=c1cc[nH]s1 | 193.231 | 47.8992 | 0.13645 | 4 | 3 | 20 | 83.66 |
CNCC1C2COS(=O)(=O)C(=N)N12 | CNCC1C2COS(=O)(=O)C(=N)N12 | true | CCCC1C2CCC(C)(C)C(C)C12 | N=C1N2CC2COS1(=O)=O | 205.239 | 45.9402 | -1.44663 | 5 | 2 | 24 | 82.26 |
CC12OC1C1C3C(C23)C(O)S1(=O)=O | CC12OC1C1C3C(C32)C(O)S1(=O)=O | false | CC1C2C3C(C4CC4(C)C23)C1(C)C | O=S1(=O)CC2C3C4OC4C1C23 | 202.231 | 42.4626 | -0.8649 | 4 | 1 | 23 | 66.9 |
COC1CC2(O)CC(CS2(=O)=O)O1 | COC1CC2(O)CC(CS2(=O)=O)O1 | true | CCC1CC2CC(C)(C)C(C)(C1)C2 | O=S1(=O)CC2CC1CCO2 | 208.235 | 43.6406 | -0.7451 | 5 | 1 | 25 | 72.83 |
CN=C(N(C)N)C1=C2CCC2=NS1 | CN=C(c1snc2c1CC2)N(C)N | false | CCC(C(C)C)C1CCC2CCC21 | c1snc2c1CC2 | 196.279 | 53.9334 | 0.4236 | 4 | 1 | 25 | 54.51 |
CC1(CS(=O)(=O)N1)C1(C)OCC1N | CC1(C2(C)OCC2N)CS(=O)(=O)N1 | false | CC1CCC1(C)C1(C)CC(C)(C)C1 | O=S1(=O)CC(C2CCO2)N1 | 206.267 | 47.6599 | -1.2057 | 4 | 2 | 27 | 81.42 |
CN1CC2C(C)(C)C1(C=O)S2(=O)=O | CN1CC2C(C)(C)C1(C=O)S2(=O)=O | true | CCC12C(C)CC(C1(C)C)C2(C)C | O=S1(=O)C2CNC1C2 | 203.263 | 47.9138 | -0.3498 | 4 | 0 | 26 | 54.45 |
OCC12COCC1N2C1=CSC=N1 | OCC12COCC1N2c1cscn1 | false | CCC12CCCC1C2C1CCCC1 | c1nc(N2C3COCC32)cs1 | 198.247 | 49.0168 | 0.093 | 5 | 1 | 23 | 45.36 |
CC1OC2=C(COC1C#C)SN=N2 | C#CC1OCc2snnc2OC1C | false | CCC1CCC2CCCC2CC1C | C1COc2nnsc2CO1 | 196.231 | 47.409 | 0.8374 | 5 | 0 | 21 | 44.24 |
NC(=S)NC(=N)C(CC#N)=CC=O | N#CCC(=CC=O)C(=N)NC(N)=S | false | CCCC(CCC)C(C)CC(C)C | 196.235 | 52.0248 | -0.16415 | 4 | 3 | 21 | 102.76 | |
C1CC1C12COC(C1)C1=C2SC=N1 | c1nc2c(s1)C1(C3CC3)COC2C1 | false | C1CC2C3CCC(C4CC4)(C3)C2C1 | c1nc2c(s1)C1(C3CC3)COC2C1 | 193.271 | 49.826 | 2.2659 | 3 | 0 | 24 | 22.12 |
NCC=C1CN=C(N1O)S(O)(=O)=O | NCC=C1CN=C(S(=O)(=O)O)N1O | false | CCCC1CCC(C(C)(C)C)C1C | C=C1CN=CN1 | 207.211 | 44.6135 | -1.2224 | 6 | 3 | 22 | 116.22 |
CC=C(CC(C)=O)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(=CC)CC(C)=O | false | CCCC(C)(C)C(CC)CC(C)C | 200.259 | 51.6748 | 0.9173 | 3 | 0 | 25 | 51.21 | |
CC=CCNC1=NCS(=O)(=O)NN1 | CC=CCNC1=NCS(=O)(=O)NN1 | true | CCCCCC1CCC(C)(C)CC1 | O=S1(=O)CN=CNN1 | 204.255 | 50.3099 | -1.0968 | 5 | 3 | 25 | 82.59 |
CC1(O)C2COCC12C1=CSN=N1 | CC1(O)C2COCC21c1csnn1 | false | CC1(C)C2CCCC21C1CCCC1 | c1snnc1C12COCC1C2 | 198.247 | 46.5198 | 0.1869 | 5 | 1 | 23 | 55.24 |
CC(N)C(C)OC1=C(C)NC(=O)S1 | Cc1[nH]c(=O)sc1OC(C)C(C)N | false | CC1CC(C)C(CC(C)C(C)C)C1 | O=c1[nH]ccs1 | 202.279 | 53.4161 | 0.85932 | 4 | 2 | 27 | 68.11 |
C(OC1=NSC=C1)C1=CN=CN=C1 | c1ncc(COc2ccsn2)cn1 | false | C1CCC(CCC2CCCC2)CC1 | c1ncc(COc2ccsn2)cn1 | 193.231 | 48.478 | 1.5121 | 5 | 0 | 20 | 47.9 |
C=C1CC2(COC2)CC(=C)S1(=O)=O | C=C1CC2(COC2)CC(=C)S1(=O)=O | true | CC1CC2(CCC2)CC(C)C1(C)C | C=C1CC2(COC2)CC(=C)S1(=O)=O | 200.259 | 49.6858 | 1.239 | 3 | 0 | 25 | 43.37 |
CC1=NC(=NS1)N1C(CN)C1C#C | C#CC1C(CN)N1c1nsc(C)n1 | false | CCC1C(CC)C1C1CCC(C)C1 | c1nc(N2CC2)ns1 | 194.263 | 52.5884 | -0.00438 | 5 | 1 | 23 | 54.81 |
NC1C2OCCC3=C(C=C(O)S3)C12 | NC1C2OCCc3sc(O)cc3C12 | false | CC1CC2CCCC3C(C)C3C2C1 | c1cc2c(s1)CCOC1CC21 | 197.259 | 50.1442 | 0.8195 | 4 | 2 | 24 | 55.48 |
CN(C)C(C)(C=O)C1=CSC(=O)O1 | CN(C)C(C)(C=O)c1csc(=O)o1 | false | CCC(C)(C(C)C)C1CCC(C)C1 | O=c1occs1 | 201.247 | 49.958 | 0.677 | 5 | 0 | 24 | 50.52 |
C1C2C3C(OC4=CSC=C4)C1CN23 | c1cc(OC2C3CC4C2N4C3)cs1 | false | C1CCC(CC2C3CC4C(C3)C24)C1 | c1cc(OC2C3CC4C2N4C3)cs1 | 193.271 | 51.124 | 1.5818 | 3 | 0 | 24 | 12.24 |
CC12OCCC1NCC(O)S2(=O)=O | CC12OCCC1NCC(O)S2(=O)=O | true | CC1CCC2CCCC2(C)C1(C)C | O=S1(=O)CCNC2CCOC21 | 207.251 | 45.6913 | -1.1721 | 5 | 2 | 26 | 75.63 |
CC1CCC(NC1)(C=C)S(O)(=O)=O | C=CC1(S(=O)(=O)O)CCC(C)CN1 | false | CCC1(C(C)(C)C)CCC(C)CC1 | C1CCNCC1 | 205.279 | 50.8773 | 0.776 | 3 | 2 | 28 | 66.4 |
CN1CC2CN2C2=C(Cl)C(=O)SN12 | CN1CC2CN2c2c(Cl)c(=O)sn21 | false | CC1CC2C(C)CC3CC3C2C1C | O=c1cc2n(s1)NCC1CN21 | 217.681 | 53.731 | 0.3332 | 5 | 0 | 21 | 28.25 |
CCC(=O)N1C2=C(O)C(Cl)=C1CC2 | CCC(=O)n1c2c(O)c(Cl)c1CC2 | false | CCC(C)C1C2CCC1C(C)C2C | c1cc2[nH]c1CC2 | 199.637 | 49.4323 | 1.9959 | 3 | 1 | 23 | 42.23 |
CS(=O)(=O)C1NC2CNC(=N)NC12 | CS(=O)(=O)C1NC2CNC(=N)NC21 | false | CC1CCC2CC(C(C)(C)C)C2C1 | N=C1NCC2NCC2N1 | 204.255 | 48.2086 | -2.17493 | 4 | 4 | 25 | 94.08 |
CCC1CC2N(C1)C1=C(O)SC=C21 | CCC1CC2c3csc(O)c3N2C1 | false | CCC1CC2C3CCC(C)C3C2C1 | c1scc2c1C1CCCN21 | 195.287 | 54.4688 | 2.7447 | 3 | 1 | 26 | 23.47 |
NC(CC(N)S(O)(=O)=O)C1(N)CC1 | NC(CC(N)S(=O)(=O)O)C1(N)CC1 | false | CC(CC(C)C1(C)CC1)C(C)(C)C | C1CC1 | 209.271 | 48.2688 | -1.6323 | 5 | 4 | 28 | 132.43 |
CC=CC1NS(=O)(=O)CC1(C)CN | CC=CC1NS(=O)(=O)CC1(C)CN | true | CCCC1CC(C)(C)CC1(C)CC | O=S1(=O)CCCN1 | 204.295 | 52.6859 | -0.1709 | 3 | 2 | 29 | 72.19 |
CCNCC1OC(=C)C(=C)S1(=O)=O | C=C1OC(CNCC)S(=O)(=O)C1=C | false | CCCCC1CC(C)C(C)C1(C)C | C=C1OCS(=O)(=O)C1=C | 203.263 | 50.6165 | 0.3944 | 4 | 1 | 26 | 55.4 |
CC1CC2C3C(C)C1N2CS3(=O)=O | CC1CC2C3C(C)C1N2CS3(=O)=O | true | CC1CC2C3CC(C)(C)C2C(C)C13 | O=S1(=O)CN2C3CCC2C1C3 | 201.291 | 49.9348 | 0.4696 | 3 | 0 | 28 | 37.38 |
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