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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNS(=O)(=O)C(O)CN | CCNS(=O)(=O)C(O)CN | true | CCCC(C)(C)C(C)CC | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
C=C1CNC2=C(C1)SN=C2 | C=C1CNc2cnsc2C1 | false | CC1CCC2CCCC2C1 | C=C1CNc2cnsc2C1 | 152.222 | 43.4477 | 1.6673 | 3 | 1 | 18 | 24.92 |
C=C1C=CCONS1(=O)=O | C=C1C=CCONS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=CCONS1(=O)=O | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CC1=C(Cl)C=C2CCCN12 | Cc1c(Cl)cc2n1CCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCC2 | 155.628 | 42.5 | 2.39612 | 1 | 0 | 20 | 4.93 |
C#CCCNC1=CN=NS1 | C#CCCNc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 153.21 | 41.8487 | 0.9733 | 4 | 1 | 17 | 37.81 |
CNC1=NSC(CC=C)=C1 | C=CCc1cc(NC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.238 | 45.5617 | 1.9133 | 3 | 1 | 20 | 24.92 |
CNC(CNC(N)=S)C=O | CNC(C=O)CNC(N)=S | false | CCC(CC)CCC(C)C | 161.23 | 43.6998 | -1.3935 | 3 | 3 | 21 | 67.15 | |
COC=CC1=NSC=C1C | COC=Cc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
CC1OC1C#CS(O)(=O)=O | CC1OC1C#CS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CO1 | 162.166 | 33.6596 | -0.3776 | 3 | 1 | 16 | 66.9 |
CCC1=CSC2=C1CNC2 | CCc1csc2c1CNC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 153.25 | 44.2407 | 1.9137 | 2 | 1 | 21 | 12.03 |
C=C1C=CS(=O)(=O)NC1=N | C=C1C=CS(=O)(=O)NC1=N | true | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)NC1=N | 158.182 | 38.0622 | -0.03343 | 3 | 2 | 16 | 70.02 |
CCNC1=C(N)SC=C1C | CCNc1c(C)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.254 | 47.6321 | 2.07052 | 3 | 2 | 22 | 38.05 |
OC1(C=C)C2NC(=S)NC12 | C=CC1(O)C2NC(=S)NC21 | false | CCC1(C)C2CC(C)CC21 | S=C1NC2CC2N1 | 156.21 | 41.5922 | -0.868 | 2 | 3 | 18 | 44.29 |
NC1=C(Cl)C2=C(NCC2)O1 | Nc1oc2c(c1Cl)CCN2 | false | CC1CC2CCCC2C1C | c1cc2c(o1)NCC2 | 158.588 | 40.3241 | 1.4832 | 3 | 2 | 17 | 51.19 |
CCC1=CC(Cl)=C(O)N1C | CCc1cc(Cl)c(O)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.4658 | 1.9465 | 2 | 1 | 20 | 25.16 |
NC1=CN=C(NO)C=C1Cl | Nc1cnc(NO)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 159.576 | 39.0686 | 1.1183 | 4 | 3 | 16 | 71.17 |
CCN1CCCONC1=S | CCN1CCCONC1=S | true | CCC1CCCCCC1C | S=C1NCCCON1 | 160.242 | 43.5497 | 0.5181 | 2 | 1 | 22 | 24.5 |
CC1C2CN(N)S(=O)(=O)C12 | CC1C2CN(N)S(=O)(=O)C12 | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)NCC2CC21 | 162.214 | 36.2552 | -0.86 | 3 | 1 | 20 | 63.4 |
CC12CN1N(CC2)C(N)=S | CC12CCN(C(N)=S)N1C2 | false | CC(C)C1CCC2(C)CC12 | C1CC2CN2N1 | 157.242 | 43.2194 | -0.075 | 2 | 1 | 21 | 32.27 |
CCC=CC1=NC(C)=NS1 | CCC=Cc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
CC1C=COS(=O)(=O)C=C1 | CC1C=COS(=O)(=O)C=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCC=CO1 | 160.194 | 37.4488 | 1.0099 | 3 | 0 | 18 | 43.37 |
CC1=CSC(C(N)=N)=C1O | Cc1csc(C(=N)N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
C=NN=CC1=CC(=O)SN1 | C=NN=Cc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 155.182 | 42.0827 | 0.4709 | 4 | 1 | 15 | 57.58 |
COC1=CC2=C(C1)C=CS2 | COC1=Cc2sccc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 152.218 | 43.009 | 2.2915 | 2 | 0 | 18 | 9.23 |
CN1NC(=S)NCCC1=O | CN1NC(=S)NCCC1=O | true | CC1CCCC(C)C(C)C1 | O=C1CCNC(=S)NN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.37 |
COCC1=C(Cl)C=C(C)S1 | COCc1sc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 176.668 | 44.779 | 2.85632 | 2 | 0 | 19 | 9.23 |
CC(C(=O)C=C)S(C)(=O)=O | C=CC(=O)C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 39.5098 | 0.1746 | 3 | 0 | 20 | 51.21 | |
CNCC1=CC(=NS1)C#C | C#Cc1cc(CNC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.222 | 42.8127 | 0.8438 | 3 | 1 | 18 | 24.92 |
CC(C#C)C(O)S(N)(=O)=O | C#CC(C)C(O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 37.111 | -1.1374 | 3 | 2 | 19 | 80.39 | |
C1CC2=C3N=CN=C3SN12 | c1nc2sn3c(c-2n1)CC3 | false | C1CC2CC3CCC3C2C1 | c1nc2sn3c(c-2n1)CC3 | 151.194 | 38.225 | 1.0005 | 4 | 0 | 15 | 30.71 |
CNC1=C(Cl)C(=N)C=CN1 | CNc1[nH]ccc(=N)c1Cl | false | CCC1CCCC(C)C1C | N=c1cc[nH]cc1 | 157.604 | 41.2041 | 1.18927 | 2 | 3 | 18 | 51.67 |
CC1=NC(C(O)=O)=C(C)S1 | Cc1nc(C(=O)O)c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 157.194 | 38.5473 | 1.45814 | 3 | 1 | 17 | 50.19 |
O=S1(=O)CCC2COC1O2 | O=S1(=O)CCC2COC1O2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)CCC2COC1O2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CON1CCS(=O)(=O)N=C1 | CON1C=NS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCNC=N1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
CCCNS(=O)(=O)CCN | CCCNS(=O)(=O)CCN | true | CCCCC(C)(C)CCC | 166.246 | 41.1349 | -0.7255 | 3 | 2 | 24 | 72.19 | |
O=C1NSC2=C1OCC=C2 | O=c1[nH]sc2c1OCC=C2 | false | CC1CCC2CCCCC12 | O=c1[nH]sc2c1OCC=C2 | 155.178 | 39.4687 | 0.842 | 3 | 1 | 15 | 42.09 |
CC(C)(C)CCNC(N)=S | CC(C)(C)CCNC(N)=S | true | CC(C)CCCC(C)(C)C | 160.286 | 48.8601 | 1.2558 | 1 | 2 | 26 | 38.05 | |
CCN1SC=C(CC)C1=N | CCc1csn(CC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 156.254 | 43.2157 | 1.61137 | 3 | 1 | 22 | 28.78 |
CC1CN=C2N(N)SC=C12 | CC1CN=C2C1=CSN2N | false | CC1CCC2C(C)CCC12 | C1=C2CCN=C2NS1 | 155.226 | 43.1664 | 0.756 | 4 | 1 | 19 | 41.62 |
CN1CC=C(C)CNC1=S | CC1=CCN(C)C(=S)NC1 | false | CC1CCC(C)C(C)CC1 | S=C1NCC=CCN1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
OC(C=C)C1=CSC=C1O | C=CC(O)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 41.1406 | 1.6731 | 3 | 2 | 18 | 40.46 |
CCOC(C#C)S(N)(=O)=O | C#CC(OCC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 37.3542 | -0.7293 | 3 | 1 | 19 | 69.39 | |
CNC1=C(N)SC(C)=C1C | CNc1c(N)sc(C)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.254 | 47.7521 | 1.98884 | 3 | 2 | 22 | 38.05 |
CC(C)(N)C1=CN=C(N)S1 | CC(C)(N)c1cnc(N)s1 | false | CC1CCC(C(C)(C)C)C1 | c1cscn1 | 157.242 | 43.7398 | 0.9191 | 4 | 2 | 21 | 64.93 |
CCOCS(=O)(=O)NNC | CCOCS(=O)(=O)NNC | true | CCCCC(C)(C)CCC | 168.218 | 37.6082 | -0.9658 | 4 | 2 | 22 | 67.43 | |
CNC1(C)CNCS1(=O)=O | CNC1(C)CNCS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCNC1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 58.2 |
CC1=NN=C(S1)C#CC=O | Cc1nnc(C#CC=O)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 152.178 | 37.588 | 0.39692 | 4 | 0 | 14 | 42.85 |
CC1=C2SN=C(N)N2C=C1 | Cc1ccn2c(N)nsc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
N=C1SC=C2OC=CCN12 | N=c1scc2n1CC=CO2 | false | CC1CCC2CCCCC12 | N=c1scc2n1CC=CO2 | 154.194 | 37.9317 | 0.93517 | 4 | 1 | 16 | 38.01 |
O=C1N2CC2C=CS1(=O)=O | O=C1N2CC2C=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=C1N2CC2C=CS1(=O)=O | 159.166 | 33.9498 | -0.2673 | 3 | 0 | 15 | 54.22 |
CNC1=C(CN)SC=C1C | CNc1c(C)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.254 | 46.4941 | 1.55692 | 3 | 2 | 22 | 38.05 |
CC1=CSC2=C1SN=C2N | Cc1csc2c(N)nsc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
NC1=CSC(C2CC2)=C1N | Nc1csc(C2CC2)c1N | false | CC1CCC(C2CC2)C1C | c1csc(C2CC2)c1 | 154.238 | 45.1188 | 1.7899 | 3 | 2 | 20 | 52.04 |
CC1=C(Cl)C2=C(N1)C=CN2 | Cc1[nH]c2cc[nH]c2c1Cl | false | CC1CC2CCCC2C1C | c1cc2[nH]ccc2[nH]1 | 154.6 | 42.3964 | 2.45782 | 0 | 2 | 17 | 31.58 |
O=CCC1CC2=CSC=C12 | O=CCC1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CC2 | 152.218 | 41.445 | 1.9768 | 2 | 0 | 18 | 17.07 |
CC1C2C=NNS(=O)(=O)N12 | CC1C2C=NNS(=O)(=O)N12 | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NN=CC2CN21 | 161.186 | 35.6365 | -1.1071 | 3 | 1 | 17 | 61.54 |
CC1CC1OC1=NC=NS1 | CC1CC1Oc1ncns1 | false | CC1CC1CC1CCCC1 | c1nsc(OC2CC2)n1 | 156.21 | 38.106 | 1.3253 | 4 | 0 | 18 | 35.01 |
O=C(C#C)S(=O)(=O)C1CO1 | C#CC(=O)S(=O)(=O)C1CO1 | false | CCC(C)C(C)(C)C1CC1 | C1CO1 | 160.15 | 32.4998 | -1.0827 | 4 | 0 | 14 | 63.74 |
CC1(C)OCCOS1(=O)=O | CC1(C)OCCOS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)COCCO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
CC1(OC2=CSC=C12)C#N | CC1(C#N)Oc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CO2 | 151.19 | 37.912 | 1.87928 | 3 | 0 | 15 | 33.02 |
CC1C(CO)N(N)S1(=O)=O | CC1C(CO)N(N)S1(=O)=O | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.282 | -1.7451 | 4 | 2 | 20 | 83.63 |
COC1=C(CC=C)SC=N1 | C=CCc1scnc1OC | false | CCCC1CCCC1CC | c1cscn1 | 155.222 | 42.567 | 1.8802 | 3 | 0 | 19 | 22.12 |
CS(=O)(=O)C(=C)C(=C)C#N | C=C(C#N)C(=C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 157.194 | 38.7368 | 0.62448 | 3 | 0 | 17 | 57.93 | |
NC(C=C)C1=NSC=C1Cl | C=CC(N)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 174.656 | 44.2494 | 1.9823 | 3 | 1 | 17 | 38.91 |
NC(=N)NOC1=CC=CS1 | N=C(N)NOc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 157.198 | 39.9968 | 0.52497 | 3 | 3 | 17 | 71.13 |
CNC1=CC(=NS1)[N+]([O-])=O | CNc1cc([N+](=O)[O-])ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 159.17 | 38.3151 | 1.093 | 5 | 1 | 15 | 68.06 |
CCN=C1NC(C=C)=CS1 | C=Cc1csc(=NCC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 154.238 | 44.8647 | 1.6398 | 2 | 1 | 20 | 28.15 |
CON=C(C)C1=NC=NS1 | CON=C(C)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.198 | 39.129 | 0.9085 | 5 | 0 | 17 | 47.37 |
N1C=CN=C1C1=CSC=C1 | c1c[nH]c(-c2ccsc2)n1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2ccsc2)n1 | 150.206 | 41.9007 | 2.1382 | 2 | 1 | 16 | 28.68 |
CC1=NSC=C1CC=NO | Cc1nscc1CC=NO | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 40.8335 | 1.45402 | 4 | 1 | 18 | 45.48 |
N=C1NN2CCC2S1(=O)=O | N=C1NN2CCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | N=C1NN2CCC2S1(=O)=O | 161.186 | 34.8932 | -1.11403 | 4 | 2 | 17 | 73.26 |
ONC1=NSC(=C1)N1CC1 | ONc1cc(N2CC2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)sn1 | 157.198 | 39.7362 | 0.7642 | 5 | 2 | 17 | 48.16 |
CCNC1=C(C)SC(N)=N1 | CCNc1nc(N)sc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 157.242 | 45.4271 | 1.46552 | 4 | 2 | 21 | 50.94 |
CN(C=C)S(=O)(=O)C=NO | C=CN(C)S(=O)(=O)C=NO | false | CCCC(C)(C)C(C)CC | 164.186 | 37.1583 | -0.191 | 4 | 1 | 18 | 69.97 | |
NNC(=O)NC1=CC=CS1 | NNC(=O)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.198 | 40.6608 | 0.7433 | 3 | 3 | 17 | 67.15 |
CC1=CCNC(=S)N2CC12 | CC1=CCNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | S=C1NCC=CC2CN12 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.04 |
NCCNCCS(N)(=O)=O | NCCNCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 167.234 | 39.8983 | -2.1768 | 4 | 3 | 23 | 98.21 | |
ON1C(=N)CCCNC1=S | N=C1CCCNC(=S)N1O | false | CC1CCCCC(C)C1C | N=C1CCCNC(=S)N1 | 159.214 | 41.1869 | 0.32317 | 3 | 3 | 19 | 59.35 |
CC=CC1=CC(Cl)=C(C)O1 | CC=Cc1cc(Cl)c(C)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 156.612 | 43.163 | 3.27452 | 1 | 0 | 19 | 13.14 |
CC(C)N1CC2=CSC=C12 | CC(C)N1Cc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CN2 | 153.25 | 45.638 | 2.4765 | 2 | 0 | 21 | 3.24 |
CCNC1=C(NC)C=CS1 | CCNc1sccc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 156.254 | 48.0294 | 2.2216 | 3 | 2 | 22 | 24.06 |
NC1(CNC1)C1=NSC=C1 | NC1(c2ccsn2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CNC2)ns1 | 155.226 | 40.8491 | -0.0997 | 4 | 2 | 19 | 50.94 |
CNC1=NC=C(COC)S1 | CNc1ncc(COC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 42.3737 | 1.3312 | 4 | 1 | 20 | 34.15 |
CNC1=NC(=CS1)C#CC | CC#Cc1csc(NC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
CCNS(=O)(=O)N(C)C=C | C=CN(C)S(=O)(=O)NCC | false | CCCC(C)(C)C(C)CC | 164.23 | 40.5565 | -0.084 | 2 | 1 | 22 | 49.41 | |
O=C1CC2N1CCS2(=O)=O | O=C1CC2N1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2N1CCS2(=O)=O | 161.182 | 33.9048 | -1.0268 | 3 | 0 | 17 | 54.45 |
CC=NOCS(=O)(=O)C#C | C#CS(=O)(=O)CON=CC | false | CCCCCC(C)(C)CC | 161.182 | 37.8708 | -0.0283 | 4 | 0 | 17 | 55.73 | |
O=C1SC=C2C=CCCN12 | O=c1scc2n1CCC=C2 | false | CC1CCC2CCCCC12 | O=c1scc2n1CCC=C2 | 153.206 | 42.23 | 1.3267 | 3 | 0 | 17 | 22 |
CNCCCC1=NC=NS1 | CNCCCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.242 | 42.1567 | 0.6901 | 4 | 1 | 21 | 37.81 |
NC(=N)C1=C(N=CS1)C#N | N#Cc1ncsc1C(=N)N | false | CCC1CCCC1C(C)C | c1cscn1 | 152.182 | 37.8451 | 0.29885 | 4 | 2 | 14 | 86.55 |
CC1=NCCCNC(=S)N1 | CC1=NCCCNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NC=NCCCN1 | 157.242 | 46.3294 | 0.2726 | 2 | 2 | 21 | 36.42 |
CC1C(C)N1S(=O)(=O)C=C | C=CS(=O)(=O)N1C(C)C1C | false | CCC(C)(C)C1C(C)C1C | C1CN1 | 161.226 | 39.8798 | 0.5523 | 2 | 0 | 21 | 37.15 |
CCC12NC1COS2(=O)=O | CCC12NC1COS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)OCC2NC21 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 65.31 |
CC1CC1CN(C)C(N)=S | CC1CC1CN(C)C(N)=S | true | CC(C)C(C)CC1CC1C | C1CC1 | 158.27 | 46.6864 | 0.8178 | 1 | 1 | 24 | 29.26 |
CN1CC(C#C)N(C)C1=S | C#CC1CN(C)C(=S)N1C | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 154.238 | 45.612 | 0.1503 | 1 | 0 | 20 | 6.48 |
N=CNOCC1=CN=CS1 | N=CNOCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 38.8224 | 0.77137 | 4 | 2 | 17 | 58 |
CN(C)N=C1NC=C(C)S1 | Cc1c[nH]c(=NN(C)C)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 42.6567 | 0.76192 | 3 | 1 | 21 | 31.39 |
CCNN1SC(=O)C(N)=C1 | CCNn1cc(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 159.214 | 42.8931 | 0.0554 | 5 | 2 | 19 | 60.05 |
OCC1C2CCC1S2(=O)=O | O=S1(=O)C2CCC1C2CO | false | CCC1C2CCC1C2(C)C | O=S1(=O)C2CCC1C2 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CNC(=N)N1C=CC(Cl)=C1 | CNC(=N)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 41.6264 | 1.14377 | 2 | 2 | 18 | 40.81 |
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