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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CCNC2=C(N1)N=C(S2)C#C | C#Cc1nc2c(s1)NCCC(C)N2 | false | CCC1CC2CCCC(C)CC2C1 | c1nc2c(s1)NCCCN2 | 193.275 | 56.2404 | 1.7404 | 4 | 2 | 24 | 36.95 |
ClC1=CON=C2C(=C)NC(=N)N=C12 | C=c1[nH]c(=N)nc2c1=NOC=C2Cl | false | CC1CC(C)C2CCCC(C)C2C1 | C=c1[nH]c(=N)nc2c1=NOC=C2 | 196.597 | 45.6604 | -0.59853 | 4 | 2 | 18 | 74.12 |
ClC1=CNC(C=CNC=N)=CC1=O | N=CNC=Cc1cc(=O)c(Cl)c[nH]1 | false | CCCCCC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 197.625 | 53.0261 | 1.19567 | 2 | 3 | 21 | 68.74 |
CC12CNC(C1)CC(=C2)S(C)(=O)=O | CC12C=C(S(C)(=O)=O)CC(C1)NC2 | false | CC12CCC(CC(C(C)(C)C)C1)C2 | C1=CC2CNC(C1)C2 | 201.291 | 52.0585 | 0.6868 | 3 | 1 | 28 | 46.17 |
CCC1=NN=C(CC2(CC)CO2)S1 | CCc1nnc(CC2(CC)CO2)s1 | false | CCC1CCC(CC2(CC)CC2)C1 | c1nnc(CC2CO2)s1 | 198.291 | 51.965 | 1.822 | 4 | 0 | 27 | 38.31 |
CC12CN1C(=S)N1C2CC(O)C1=N | CC12CN1C(=S)N1C(=N)C(O)CC12 | false | CC1CC2C(C1C)C(C)C1CC12C | N=C1CCC2C3CN3C(=S)N12 | 197.263 | 51.6865 | -0.22833 | 3 | 2 | 24 | 50.33 |
COC1(C)C2NC2C=COS1(=O)=O | COC1(C)C2NC2C=COS1(=O)=O | true | CCC1(C)C2CC2CCCC1(C)C | O=S1(=O)CC2NC2C=CO1 | 205.235 | 45.2705 | -0.4369 | 5 | 1 | 24 | 74.54 |
CNN=C1CC2NS(=O)(=O)C2(O)C1 | CNN=C1CC2NS(=O)(=O)C2(O)C1 | true | CCCC1CC2CC(C)(C)C2(C)C1 | N=C1CC2NS(=O)(=O)C2C1 | 205.239 | 46.522 | -1.6542 | 5 | 3 | 24 | 90.79 |
CC1CN(CC=CC#C)NC(=S)N1 | C#CC=CCN1CC(C)NC(=S)N1 | false | CCCCCC1CC(C)CC(C)C1 | S=C1NCCNN1 | 195.291 | 57.8774 | 0.259 | 2 | 2 | 26 | 27.3 |
CC=C(C#CC)C1=CSN=C1C=O | CC#CC(=CC)c1csnc1C=O | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 191.255 | 54.6025 | 2.3822 | 3 | 0 | 22 | 29.96 |
O=COC1CC1C1CNC(=S)NC1 | O=COC1CC1C1CNC(=S)NC1 | true | CCCC1CC1C1CCC(C)CC1 | S=C1NCC(C2CC2)CN1 | 200.263 | 51.1374 | -0.3582 | 3 | 2 | 25 | 50.36 |
S=C1NCC23C4CCC2(N1)C=CC34 | S=C1NCC23C4C=CC2(CCC43)N1 | false | CC1CCC23C4CCC2(CCC43)C1 | S=C1NCC23C4C=CC2(CCC43)N1 | 192.287 | 54.2544 | 0.7989 | 1 | 2 | 25 | 24.06 |
CN1C=C2N=NSC2=C1CNC=O | Cn1cc2nnsc2c1CNC=O | false | CCCCC1C(C)CC2CCCC21 | c1[nH]cc2snnc12 | 196.235 | 49.2897 | 0.2758 | 5 | 1 | 21 | 59.81 |
NC(=S)N1C(=O)NC(C#C)=C1CO | C#Cc1[nH]c(=O)n(C(N)=S)c1CO | false | CCC1CC(C)C(C(C)C)C1CC | O=c1[nH]cc[nH]1 | 197.219 | 51.0939 | -1.2583 | 4 | 3 | 20 | 84.04 |
NC1=C(SC2=C1NC=CC2=N)C=C | C=Cc1sc2c(=N)cc[nH]c2c1N | false | CCC1CC2C(C)CCCC2C1C | N=c1cc[nH]c2ccsc12 | 191.259 | 56.5338 | 1.93407 | 3 | 3 | 22 | 65.66 |
CN1N=C(C#N)C2C1C2S(C)(=O)=O | CN1N=C(C#N)C2C1C2S(C)(=O)=O | true | CCC1CC(C)C2C1C2C(C)(C)C | C1=NNC2CC12 | 199.235 | 46.7208 | -0.77702 | 5 | 0 | 22 | 73.53 |
ClC1=CN2CC3CONC3=NC2=C1 | Clc1cc2n(c1)CC1CONC1=N2 | false | CC1CC2CC3CCCC3CC2C1 | c1cc2n(c1)CC1CONC1=N2 | 197.625 | 49.1147 | 1.3361 | 4 | 1 | 21 | 38.55 |
CC1C2CC(C2)CCC2=CC1=NS2 | CC1c2cc(sn2)CCC2CC1C2 | false | CC1C2CCC(CCC3CC1C3)C2 | c1c2nsc1CCC1CC(C2)C1 | 193.315 | 55.064 | 3.219 | 2 | 0 | 28 | 12.89 |
CN=C(NO)C1C=CC2=NSC=C12 | CN=C(NO)C1C=Cc2nscc21 | false | CCC(CC)C1CCC2CCCC21 | C1=Cc2nscc2C1 | 195.247 | 52.1702 | 1.2606 | 4 | 2 | 22 | 57.51 |
CNC1=NSC2=C1N(C)S(=O)(=O)C2 | CNc1nsc2c1N(C)S(=O)(=O)C2 | false | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)Cc2sncc2N1 | 219.291 | 52.6875 | 0.4644 | 5 | 1 | 22 | 62.3 |
CN1C2C=COC3=C(SC(O)=C3)C12 | CN1C2C=COc3cc(O)sc3C21 | false | CC1CC2CCCC3C(C)C3C2C1 | C1=CC2NC2c2sccc2O1 | 195.243 | 50.0438 | 1.7149 | 4 | 1 | 22 | 32.47 |
CNC1C(COC)N(NC)S1(=O)=O | CNC1C(COC)N(NC)S1(=O)=O | true | CCCC1C(CC)C(C)(C)C1CC | O=S1(=O)CCN1 | 209.271 | 48.3302 | -1.6733 | 5 | 2 | 28 | 70.67 |
CC1(O)C=CCCNS(=O)(=O)C1=C | C=C1C(C)(O)C=CCCNS1(=O)=O | false | CC1C(C)(C)CCCCCC1(C)C | C=C1CC=CCCNS1(=O)=O | 203.263 | 50.4433 | 0.1304 | 3 | 2 | 26 | 66.4 |
COC1=C(CC(N)CO)C(Cl)=CS1 | COc1scc(Cl)c1CC(N)CO | false | CCC(C)CC1C(C)CCC1CC | c1ccsc1 | 221.709 | 54.6462 | 1.2722 | 4 | 2 | 25 | 55.48 |
CCN1C(=S)NC2C3C(N)C3C=C12 | CCN1C(=S)NC2C1=CC1C(N)C21 | false | CCC1C(C)CC2C1CC1C(C)C12 | S=C1NC2=CC3CC3C2N1 | 195.291 | 54.9401 | 0.0358 | 2 | 2 | 26 | 41.29 |
CNCC1=C2C(COC2=NS1)C#N | CNCc1snc2c1C(C#N)CO2 | false | CCCC1CCC2CCC(CC)C12 | c1snc2c1CCO2 | 195.247 | 48.7267 | 0.86208 | 5 | 1 | 22 | 57.94 |
CCNC1=C(C(N)=CS1)C(C)(C)N | CCNc1scc(N)c1C(C)(C)N | false | CCCC1CCC(C)C1C(C)(C)C | c1ccsc1 | 199.323 | 60.1085 | 1.9559 | 4 | 3 | 30 | 64.07 |
NC1=NC(CNC2CCC2O)=CS1 | Nc1nc(CNC2CCC2O)cs1 | false | CC1CCC(CCC2CCC2C)C1 | c1nc(CNC2CCC2)cs1 | 199.279 | 52.3949 | 0.3382 | 5 | 3 | 26 | 71.17 |
NCCCN=CNS(=O)(=O)C1CC1 | NCCCN=CNS(=O)(=O)C1CC1 | true | CCCCCCCC(C)(C)C1CC1 | C1CC1 | 205.283 | 52.1079 | -0.5547 | 4 | 2 | 28 | 84.55 |
CN1CC2(CN)NS(=O)(=O)C2(N)C1 | CN1CC2(CN)NS(=O)(=O)C2(N)C1 | true | CCC12CC(C)CC1(C)C(C)(C)C2 | O=S1(=O)NC2CNCC21 | 206.271 | 48.2563 | -2.7827 | 5 | 3 | 27 | 101.45 |
CC1=COCCNCC2=CSN=C12 | CC1=COCCNCc2csnc21 | false | CC1CCCCCCC2CCCC12 | C1=Cc2nscc2CNCCO1 | 196.275 | 53.4237 | 1.6237 | 4 | 1 | 25 | 34.15 |
CC#CC#CC1OS(=O)(=O)C1C#N | CC#CC#CC1OS(=O)(=O)C1C#N | true | CCCCCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 195.199 | 44.4198 | -0.36612 | 4 | 0 | 18 | 67.16 |
NC1CC(C1OC=O)C1=NSN=C1 | NC1CC(c2cnsn2)C1OC=O | false | CCCC1C(C)CC1C1CCCC1 | c1nsnc1C1CCC1 | 199.235 | 46.1794 | -0.1057 | 6 | 1 | 22 | 78.1 |
CC(C)(C1=CC(=O)NC1)S(O)(=O)=O | CC(C)(C1=CC(=O)NC1)S(=O)(=O)O | false | CC1CCC(C(C)(C)C(C)(C)C)C1 | O=C1C=CCN1 | 205.235 | 46.7203 | -0.291 | 3 | 2 | 24 | 83.47 |
C#CC1=C2NCC2=NC2=C1C=CS2 | C#Cc1c2c(nc3sccc13)CN2 | false | CCC1C2CCCC2CC2CCC21 | c1cc2cc3c(nc2s1)CN3 | 186.239 | 54.8817 | 2.2031 | 3 | 1 | 19 | 24.92 |
CON=CCC1=CC(Cl)=CC(Cl)=C1 | CON=CCc1cc(Cl)cc(Cl)c1 | false | CCCCCC1CC(C)CC(C)C1 | c1ccccc1 | 218.083 | 55.667 | 3.1681 | 2 | 0 | 22 | 21.59 |
CN1CCON2C1=CC(Cl)=C2CO | CN1CCOn2c1cc(Cl)c2CO | false | CCC1C(C)CC2C(C)CCCC12 | c1cc2n(c1)OCCN2 | 202.641 | 50.0818 | 0.5122 | 4 | 1 | 24 | 37.63 |
C=C1OC2OC=CC22C1OS2(=O)=O | C=C1OC2OC=CC23C1OS3(=O)=O | false | CC1CC2CCCC23C1CC3(C)C | C=C1OC2OC=CC23C1OS3(=O)=O | 202.187 | 40.7618 | -0.1323 | 5 | 0 | 19 | 61.83 |
NC1(CN2CC2)C2CNC(=S)NC12 | NC1(CN2CC2)C2CNC(=S)NC21 | false | CC1CCC2C(C1)C2(C)CC1CC1 | S=C1NCC2C(CN3CC3)C2N1 | 198.295 | 54.3728 | -1.5244 | 3 | 3 | 27 | 53.09 |
CC1=NC2=C(S1)C=C(N2)C(N)C#C | C#CC(N)c1cc2sc(C)nc2[nH]1 | false | CCC(C)C1CC2CC(C)CC2C1 | c1cc2scnc2[nH]1 | 191.259 | 54.4691 | 1.56582 | 3 | 2 | 22 | 54.7 |
CC12NCC(NC1=N)C1=CSC=C21 | CC12NCC(NC1=N)c1cscc12 | false | CC1CC2CCC1(C)C1CCCC21 | N=C1NC2CNC1c1cscc12 | 193.275 | 53.2771 | 1.18807 | 3 | 3 | 24 | 47.91 |
NN=CCCC1=CS(=O)(=O)OC1=C | C=C1OS(=O)(=O)C=C1CCC=NN | false | CCCCCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)O1 | 202.235 | 49.1412 | 0.4687 | 5 | 1 | 23 | 81.75 |
CS(=O)(=O)C1CC2(O)CC2N2CC12 | CS(=O)(=O)C1CC2(O)CC2N2CC12 | true | CC(C)(C)C1CC2(C)CC2C2CC21 | C1CC2CN2C2CC12 | 203.263 | 47.0976 | -1.0091 | 4 | 1 | 26 | 57.38 |
COC(C)C1(OC2=CSN=C12)C#C | C#CC1(C(C)OC)Oc2csnc21 | false | CCC(C)C1(CC)CC2CCCC21 | c1snc2c1OC2 | 195.243 | 49.724 | 1.3989 | 4 | 0 | 22 | 31.35 |
CON(C=NC)C(=N)C1=CN=CS1 | CN=CN(OC)C(=N)c1cncs1 | false | CCCC(CC)C(C)C1CCCC1 | c1cscn1 | 198.251 | 52.2067 | 0.98997 | 5 | 1 | 23 | 61.57 |
NN1C=CC=C1CC1=C(O)SN=N1 | Nn1cccc1Cc1nnsc1O | false | CC1CCCC1CC1CCCC1C | c1c[nH]c(Cc2csnn2)c1 | 196.235 | 48.9622 | 0.3498 | 6 | 2 | 21 | 76.96 |
O=S1(=O)OC=CC=CC2=C1SC=N2 | O=S1(=O)OC=CC=Cc2ncsc21 | false | CC1(C)CCCCCC2CCCC21 | O=S1(=O)OC=CC=Cc2ncsc21 | 215.255 | 48.5588 | 1.3889 | 5 | 0 | 18 | 56.26 |
CC1C=CC(C)C2=C1SN=C2NN | CC1C=CC(C)c2c(NN)nsc21 | false | CCC1CCC2C(C)CCC(C)C12 | C1=CCc2sncc2C1 | 195.291 | 55.8941 | 2.2055 | 4 | 2 | 26 | 50.94 |
S=C1NCC2(COC22CCC=C2)N1 | S=C1NCC2(COC23C=CCC3)N1 | false | CC1CCC2(CCC23CCCC3)C1 | S=C1NCC2(COC23C=CCC3)N1 | 196.275 | 53.5244 | 0.3219 | 2 | 2 | 25 | 33.29 |
CN1C(CCN)CCC2=CSC=C12 | CN1c2cscc2CCC1CCN | false | CCCC1CCC2CCCC2C1C | c1scc2c1CCCN2 | 196.319 | 58.5024 | 1.8479 | 3 | 1 | 29 | 29.26 |
NC(C(=N)N1CCC1)C1=CSC=C1 | N=C(C(N)c1ccsc1)N1CCC1 | false | CC(C1CCCC1)C(C)C1CCC1 | N=C(Cc1ccsc1)N1CCC1 | 195.291 | 55.1641 | 1.43087 | 3 | 2 | 26 | 53.11 |
CC1CC2(OC2CO1)S(=O)(=O)C=O | CC1CC2(S(=O)(=O)C=O)OC2CO1 | false | CCC(C)(C)C12CC(C)CCC1C2 | C1CC2OC2CO1 | 206.219 | 43.3053 | -0.5047 | 5 | 0 | 23 | 72.97 |
NC1COC(=C)CC11CNC(=S)N1 | C=C1CC2(CNC(=S)N2)C(N)CO1 | false | CC1CCC(C)C2(CCC(C)C2)C1 | C=C1CC2(CCO1)CNC(=S)N2 | 199.279 | 54.1518 | -0.5358 | 3 | 3 | 26 | 59.31 |
CC1OCC(OC1S(C)(=O)=O)C=C | C=CC1COC(C)C(S(C)(=O)=O)O1 | false | CCC1CCC(C)C(C(C)(C)C)C1 | C1COCCO1 | 206.263 | 49.1158 | 0.347 | 4 | 0 | 27 | 52.6 |
CC1=NC=C(N1)OCC1=NSN=C1 | Cc1ncc(OCc2cnsn2)[nH]1 | false | CC1CCC(CCC2CCCC2)C1 | c1ncc(OCc2cnsn2)[nH]1 | 196.235 | 47.5657 | 1.14862 | 5 | 1 | 21 | 63.69 |
OC(=O)CN=C1N=CC2=CSC=C12 | O=C(O)CN=C1N=Cc2cscc21 | false | CC(C)CCC1CCC2CCCC21 | N=C1N=Cc2cscc21 | 194.215 | 50.9528 | 1.0118 | 3 | 1 | 19 | 62.02 |
NC(C1NCC1S(O)(=O)=O)C(N)=O | NC(=O)C(N)C1NCC1S(=O)(=O)O | false | CC(C)C(C)C1CCC1C(C)(C)C | C1CNC1 | 209.227 | 44.2971 | -2.9728 | 5 | 4 | 24 | 135.51 |
NC1CC(=C)C2NC(=S)NC3CC123 | C=C1CC(N)C23CC2NC(=S)NC13 | false | CC1CC2CC23C(C)CC(C)C3C1 | C=C1CCC23CC2NC(=S)NC13 | 195.291 | 55.2278 | -0.1214 | 2 | 3 | 26 | 50.08 |
CC1CC(=O)C(=C)C2C1CS2(=O)=O | C=C1C(=O)CC(C)C2CS(=O)(=O)C12 | false | CC1CC(C)C2CC(C)(C)C2C1C | C=C1C(=O)CCC2CS(=O)(=O)C12 | 200.259 | 48.9928 | 0.5647 | 3 | 0 | 25 | 51.21 |
CCCC=CCCS(=O)(=O)CC#C | C#CCS(=O)(=O)CCC=CCCC | false | CCCCCCCC(C)(C)CCC | 200.303 | 56.1518 | 1.7808 | 2 | 0 | 29 | 34.14 | |
CC1OC(=C)C=CC1C1=NSN=C1 | C=C1C=CC(c2cnsn2)C(C)O1 | false | CC1CCC(C2CCCC2)C(C)C1 | C=C1C=CC(c2cnsn2)CO1 | 194.259 | 51.477 | 2.1103 | 4 | 0 | 23 | 35.01 |
NCCC1C2OS(=O)(=O)NC12C=C | C=CC12NS(=O)(=O)OC1C2CCN | false | CCCC1C2CC(C)(C)CC12CC | O=S1(=O)NC2CC2O1 | 204.251 | 47.0179 | -0.877 | 4 | 2 | 25 | 81.42 |
NS(=O)(=O)NC(=C)C1C2CN1CC2 | C=C(NS(N)(=O)=O)C1C2CCN1C2 | false | CC(CC(C)(C)C)C1C2CCC1C2 | C1CN2CC1C2 | 203.267 | 48.8509 | -1.0027 | 3 | 2 | 26 | 75.43 |
NC1CC#CC=CC2=NSN=C2C1 | NC1CC#CC=Cc2nsnc2C1 | false | CC1CCCCCC2CCCC2C1 | C1#CCCCc2nsnc2C=C1 | 191.259 | 53.0154 | 0.8282 | 4 | 1 | 22 | 51.8 |
O=C1NC=C(S1)N1C=CCCC1=O | O=C1CCC=CN1c1c[nH]c(=O)s1 | false | CC1CCC(C2CCCCC2C)C1 | O=C1CCC=CN1c1c[nH]c(=O)s1 | 196.231 | 50.7997 | 1.0769 | 3 | 1 | 21 | 53.17 |
COC1=CC=C(OC)S(=O)(=O)C1=C | C=C1C(OC)=CC=C(OC)S1(=O)=O | false | CCC1CCC(CC)C(C)(C)C1C | C=C1C=CC=CS1(=O)=O | 202.231 | 48.2438 | 0.9466 | 4 | 0 | 23 | 52.6 |
NCC1CC1C1=C2C=CCC2=CS1 | NCC1CC1c1scc2c1C=CC2 | false | CCC1CC1C1CCC2CCCC21 | C1=Cc2c(csc2C2CC2)C1 | 191.299 | 56.9594 | 2.3796 | 2 | 1 | 26 | 26.02 |
CCC1=CCC(C1)C1=C(Cl)C=CS1 | CCC1=CCC(c2sccc2Cl)C1 | false | CCC1CCC(C2CCCC2C)C1 | C1=CCC(c2cccs2)C1 | 212.745 | 59.678 | 4.6153 | 1 | 0 | 26 | 0 |
CC1(C)C=NN2C=CS(=O)(=O)CC12 | CC1(C)C=NN2C=CS(=O)(=O)CC21 | false | CC1(C)CCC2CCC(C)(C)C2C1 | O=S1(=O)C=CN2N=CCC2C1 | 200.263 | 50.8268 | 0.5822 | 4 | 0 | 25 | 49.74 |
C1C2OC=CCC(C12)C1=NN=CS1 | C1=COC2CC2C(c2nncs2)C1 | false | C1CCC(C2CCCCC3CC32)C1 | C1=COC2CC2C(c2nncs2)C1 | 194.259 | 49.387 | 1.9442 | 4 | 0 | 23 | 35.01 |
CC1COS(=O)(=O)NCC2C(N)C12 | CC1COS(=O)(=O)NCC2C(N)C12 | true | CC1CCC(C)(C)CCC2C(C)C12 | O=S1(=O)NCC2CC2CCO1 | 206.267 | 46.9939 | -0.9396 | 4 | 2 | 27 | 81.42 |
CCCNN1C=CC2CN2S1(=O)=O | CCCNN1C=CC2CN2S1(=O)=O | true | CCCCC1CCC2CC2C1(C)C | O=S1(=O)NC=CC2CN21 | 203.267 | 48.6865 | -0.3407 | 3 | 1 | 26 | 52.42 |
O=C1NCC2C3OC2S(=O)(=O)C3N1 | O=C1NCC2C3OC2S(=O)(=O)C3N1 | true | CC1CCC2C3CC2C(C)(C)C3C1 | O=C1NCC2C3OC2S(=O)(=O)C3N1 | 204.207 | 41.3932 | -1.6052 | 4 | 2 | 21 | 84.5 |
CC1C2CCC1(N2)S(=O)(=O)CCO | CC1C2CCC1(S(=O)(=O)CCO)N2 | false | CCCC(C)(C)C12CCC(C1)C2C | C1CC2CC1N2 | 205.279 | 48.9253 | -0.5085 | 4 | 2 | 28 | 66.4 |
C1CC1C1=CNC=C1C1=CC=NS1 | c1cc(-c2c[nH]cc2C2CC2)sn1 | false | C1CCC(C2CCCC2C2CC2)C1 | c1cc(-c2c[nH]cc2C2CC2)sn1 | 190.271 | 53.8757 | 3.0156 | 2 | 1 | 23 | 28.68 |
NCCC1=NC2=C(OCCC=C2)S1 | NCCc1nc2c(s1)OCCC=C2 | false | CCCC1CC2CCCCCC2C1 | C1=Cc2ncsc2OCC1 | 196.275 | 54.0184 | 1.44 | 4 | 1 | 25 | 48.14 |
CC(N)C(N)C=CS(=O)(=O)NC=O | CC(N)C(N)C=CS(=O)(=O)NC=O | true | CCCC(C)(C)CCC(C)C(C)C | 207.255 | 48.8843 | -1.7496 | 5 | 3 | 26 | 115.28 | |
ON=C1CCOCCC2=CSC=C12 | ON=C1CCOCCc2cscc21 | false | CCC1CCCCCC2CCCC12 | N=C1CCOCCc2cscc21 | 197.259 | 51.7825 | 1.8892 | 4 | 1 | 24 | 41.82 |
OCS(=O)(=O)OC(CC#N)=CC#C | C#CC=C(CC#N)OS(=O)(=O)CO | false | CCCC(CCC)CC(C)(C)CC | 201.203 | 44.2366 | -0.28662 | 5 | 1 | 20 | 87.39 | |
CC1C2CC=CCN2C(=S)NC1=C | C=C1NC(=S)N2CC=CCC2C1C | false | CC1CC(C)C2CCCCC2C1C | C=C1CC2CC=CCN2C(=S)N1 | 194.303 | 58.2887 | 1.6548 | 1 | 1 | 27 | 15.27 |
CN=C(C)NCC1=C(O)NC(=O)S1 | CN=C(C)NCc1sc(=O)[nH]c1O | false | CCC(C)CCC1CC(C)CC1C | O=c1[nH]ccs1 | 201.251 | 52.4772 | 0.2798 | 4 | 3 | 24 | 77.48 |
CN1SC2=C(C(N)C(C=C)=C2)C1=O | C=CC1=Cc2sn(C)c(=O)c2C1N | false | CCC1CC2CC(C)C(C)C2C1C | O=c1[nH]sc2c1CC=C2 | 194.259 | 54.6624 | 1.0296 | 4 | 1 | 23 | 48.02 |
C=CC1N2SN=C(C#C)C2=NC1=N | C#CC1=NSN2C1=NC(=N)C2C=C | false | CCC1CCC2C(CC)C(C)CC12 | N=C1CN2SN=CC2=N1 | 190.231 | 54.8447 | 0.88337 | 4 | 1 | 19 | 51.81 |
C=CS(=O)(=O)C1=CCOCCC1=O | C=CS(=O)(=O)C1=CCOCCC1=O | true | CCC(C)(C)C1CCCCCC1C | O=C1C=CCOCC1 | 202.231 | 47.6428 | 0.418 | 4 | 0 | 23 | 60.44 |
CN1CC(C)=C(CC1=O)S(N)(=O)=O | CC1=C(S(N)(=O)=O)CC(=O)N(C)C1 | false | CC1CC(C)C(C(C)(C)C)CC1C | O=C1CC=CCN1 | 204.251 | 48.0612 | -0.589 | 3 | 1 | 25 | 80.47 |
CCCCCC1=NOC2=C1SN=C2 | CCCCCc1noc2cnsc12 | false | CCCCCC1CCC2CCCC12 | c1nsc2cnoc12 | 196.275 | 52.91 | 3.017 | 4 | 0 | 25 | 38.92 |
COC1C(OC2=C1SNC2=O)C#C | C#CC1Oc2c(s[nH]c2=O)C1OC | false | CCC1CC2C(C)CCC2C1CC | O=c1[nH]sc2c1OCC2 | 197.215 | 47.9387 | 0.5181 | 4 | 1 | 20 | 51.32 |
COC1C=C(CN)S(=O)(=O)NC1=C | C=C1NS(=O)(=O)C(CN)=CC1OC | false | CCC1CC(CC)C(C)(C)CC1C | C=C1CC=CS(=O)(=O)N1 | 204.251 | 49.1299 | -0.7093 | 4 | 2 | 25 | 81.42 |
CNC(CS(=O)(=O)CC=C)=CC#N | C=CCS(=O)(=O)CC(=CC#N)NC | false | CCCC(CC)CC(C)(C)CCC | 200.263 | 51.6065 | 0.21408 | 4 | 1 | 25 | 69.96 | |
COCCC1=CSC=C1CCOC | COCCc1cscc1CCOC | false | CCCCC1CCCC1CCCC | c1ccsc1 | 200.303 | 55.479 | 2.1259 | 3 | 0 | 29 | 18.46 |
O=CC1N=CN2CC12C1=CN=CS1 | O=CC1N=CN2CC12c1cncs1 | false | CCC1CCC2CC12C1CCCC1 | C1=NCC2(c3cncs3)CN12 | 193.231 | 48.842 | 0.2634 | 5 | 0 | 20 | 45.33 |
CC1=C2SC(O1)=NNCC=NN=C2 | CC1=C2C=NN=CCNN=C(O1)S2 | false | CC1CC2CCCCCCCC1C2 | C1=NN=CC2=COC(=NNC1)S2 | 196.235 | 53.7977 | 0.9121 | 6 | 1 | 21 | 58.34 |
CC1=CC(C)=NC1=NC1=CSN=C1 | CC1=CC(C)=NC1=Nc1cnsc1 | false | CC1CC(C)C(CC2CCCC2)C1 | C1=CC(=Nc2cnsc2)N=C1 | 191.259 | 56.075 | 2.5939 | 3 | 0 | 22 | 37.61 |
CC(O)C(CS(N)(=O)=O)=CC(N)=O | CC(O)C(=CC(N)=O)CS(N)(=O)=O | false | CC(C)CC(CC(C)(C)C)C(C)C | 208.239 | 46.9324 | -1.9326 | 4 | 3 | 25 | 123.48 | |
CCCN(OCC(N)=O)S(N)(=O)=O | CCCN(OCC(N)=O)S(N)(=O)=O | true | CCCC(CCC(C)C)C(C)(C)C | 211.243 | 45.2506 | -1.6812 | 4 | 2 | 26 | 115.72 | |
COC1=C(NC=C(Cl)C1=N)C(C)N | COc1c(C(C)N)[nH]cc(Cl)c1=N | false | CCC1C(C)C(C)CCC1C(C)C | N=c1cc[nH]cc1 | 201.657 | 50.8118 | 1.17587 | 3 | 3 | 25 | 74.89 |
CNC(=S)N1N=CC2C(CCN)C12 | CNC(=S)N1N=CC2C(CCN)C21 | false | CCCC1C2CCC(C(C)CC)C12 | C1=NNC2CC12 | 198.295 | 56.4281 | -0.2445 | 3 | 2 | 27 | 53.65 |
C=C1CN(CC1C=O)C1=CSC=C1 | C=C1CN(c2ccsc2)CC1C=O | false | CCC1CC(C2CCCC2)CC1C | C=C1CCN(c2ccsc2)C1 | 193.271 | 55.226 | 1.9394 | 3 | 0 | 24 | 20.31 |
C=CC1CONS(=O)(=O)C2CN2C1 | C=CC1CONS(=O)(=O)C2CN2C1 | true | CCC1CCCC(C)(C)C2CC2C1 | O=S1(=O)NOCCCN2CC21 | 204.251 | 47.0555 | -0.7051 | 4 | 1 | 25 | 58.41 |
CC1OC2C1CC(N)C1=C2SN=N1 | CC1OC2c3snnc3C(N)CC12 | false | CC1CC2C(C)CC2C2CCCC12 | C1CC2COC2c2snnc21 | 197.263 | 48.2324 | 1.0176 | 5 | 1 | 24 | 61.03 |
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