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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2NS(=O)(=O)C(C)C12 | CC1C2NS(=O)(=O)C(C)C12 | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CC2N1 | 161.226 | 37.9595 | -0.0576 | 2 | 1 | 21 | 46.17 |
CCNC1=C(O)SN=C1N | CCNc1c(N)nsc1O | false | CCCC1C(C)CCC1C | c1cnsc1 | 159.214 | 42.3549 | 0.8627 | 5 | 3 | 19 | 71.17 |
O=S1(=O)CCOC2COC12 | O=S1(=O)CCOC2COC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CCOC2COC21 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 52.6 |
CC1=NN=C(S1)C#CCO | Cc1nnc(C#CCO)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 154.194 | 38.6098 | 0.19032 | 4 | 1 | 16 | 46.01 |
CC1=C(SC=C1)C(=O)C#N | Cc1ccsc1C(=O)C#N | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.19 | 38.9995 | 1.7628 | 3 | 0 | 15 | 40.86 |
O=S1(=O)CC(N=CN1)C#N | N#CC1CS(=O)(=O)NC=N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 159.17 | 34.8155 | -1.16012 | 4 | 1 | 15 | 82.32 |
CC(NS(=O)(=O)C=O)C#C | C#CC(C)NS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 161.182 | 37.101 | -0.8823 | 3 | 1 | 17 | 63.24 | |
CC1=C(CO)SC(N)=C1N | Cc1c(CO)sc(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.226 | 43.8036 | 0.71322 | 4 | 3 | 20 | 72.27 |
CC(CN)N(C=O)C(N)=S | CC(CN)N(C=O)C(N)=S | true | CCC(C)C(CC)C(C)C | 161.23 | 43.2048 | -0.9644 | 3 | 2 | 21 | 72.35 | |
CC(=NN=C)S(=O)(=O)CO | C=NN=C(C)S(=O)(=O)CO | false | CCCC(C)C(C)(C)CC | 164.186 | 38.6636 | -0.615 | 5 | 1 | 18 | 79.09 | |
CN(C)C1=CS(=O)(=O)OC1 | CN(C)C1=CS(=O)(=O)OC1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 163.198 | 36.6418 | -0.2506 | 4 | 0 | 19 | 46.61 |
COS(=O)(=O)CC1CCO1 | COS(=O)(=O)CC1CCO1 | true | CCC(C)(C)CC1CCC1 | C1COC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CC1OCC2=C(O1)SC=C2 | CC1OCc2ccsc2O1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)OCOC2 | 156.206 | 39.198 | 2.0031 | 3 | 0 | 18 | 18.46 |
ON=C1SNC(CC=C)=C1 | C=CCc1cc(=NO)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 156.21 | 39.9202 | 1.0946 | 3 | 2 | 18 | 48.38 |
NC1=NC=C(S1)C1CNC1 | Nc1ncc(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | c1ncc(C2CNC2)s1 | 155.226 | 42.1371 | 0.4121 | 4 | 2 | 19 | 50.94 |
NC1C=CN=CNS1(=O)=O | NC1C=CN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CN=CN1 | 161.186 | 37.6629 | -1.2538 | 4 | 2 | 17 | 84.55 |
O=S1(=O)NN=CC11CCC1 | O=S1(=O)NN=CC12CCC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)NN=CC12CCC2 | 160.198 | 37.1295 | -0.1721 | 3 | 1 | 18 | 58.53 |
CNC1CN(C=N)S1(=O)=O | CNC1CN(C=N)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 163.202 | 37.2572 | -1.21563 | 4 | 2 | 19 | 73.26 |
O=C1NC=C(CCC#C)S1 | C#CCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
C=CC1=CC2=CSC=C2O1 | C=Cc1cc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2o1 | 150.202 | 44.182 | 3.1373 | 2 | 0 | 16 | 13.14 |
C#CC1=NC(CC#N)=NS1 | C#Cc1nc(CC#N)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 149.178 | 37.161 | 0.58548 | 4 | 0 | 13 | 49.57 |
CC12CC(=C)C(O1)S2(=O)=O | C=C1CC2(C)OC1S2(=O)=O | false | CC1CC2(C)CC1C2(C)C | C=C1CC2OC1S2(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
OCS(=O)(=O)C(C=C)C=C | C=CC(C=C)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 162.21 | 40.1876 | 0.0916 | 3 | 1 | 20 | 54.37 | |
N=C1NC(C#N)=C(S1)C#C | C#Cc1sc(=N)[nH]c1C#N | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 149.178 | 37.1744 | 0.40865 | 3 | 2 | 13 | 63.43 |
C=CC1=NC(=N)OS1(=O)=O | C=CC1=NC(=N)OS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1N=CS(=O)(=O)O1 | 160.154 | 35.3635 | -0.13433 | 4 | 1 | 14 | 79.58 |
CCCS(=O)(=O)CCC=O | CCCS(=O)(=O)CCC=O | true | CCCCC(C)(C)CCC | 164.226 | 39.6258 | 0.4002 | 3 | 0 | 22 | 51.21 | |
CON1N=NC2=C1C=CS2 | COn1nnc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2[nH]nnc2s1 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
CCC1NC1C1=CSN=C1 | CCC1NC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CN1 | 154.238 | 42.0697 | 1.566 | 3 | 1 | 20 | 34.83 |
CCC=CC1=CSC(N)=C1 | CCC=Cc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
NC1C2OS(=O)(=O)C(N)C12 | NC1C2OS(=O)(=O)C(N)C12 | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CC2O1 | 164.186 | 33.2336 | -2.0431 | 5 | 2 | 18 | 95.41 |
NC1=C(NC=O)C(N)=CS1 | Nc1csc(N)c1NC=O | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.198 | 42.8305 | 0.4808 | 4 | 3 | 17 | 81.14 |
NC1=C(CS(=O)(=O)N1)C=O | NC1=C(C=O)CS(=O)(=O)N1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 162.17 | 34.1999 | -1.7114 | 4 | 2 | 16 | 89.26 |
C#CC1=CC2=C(SC=C2)S1 | C#Cc1cc2ccsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2s1 | 164.254 | 47.637 | 2.9441 | 2 | 0 | 14 | 0 |
CC=CN1C=C(O)C(Cl)=C1 | CC=Cn1cc(O)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 157.6 | 42.1108 | 2.3377 | 2 | 1 | 18 | 25.16 |
CC1CC(C1)S(=O)(=O)NO | CC1CC(S(=O)(=O)NO)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 165.214 | 36.028 | 0.0935 | 3 | 2 | 21 | 66.4 |
OC1CN(CS1(=O)=O)C=N | N=CN1CC(O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 164.186 | 35.2833 | -1.40023 | 4 | 2 | 18 | 81.46 |
CC1OC1C1=C(C)C=CS1 | Cc1ccsc1C1OC1C | false | CC1CCCC1C1CC1C | c1csc(C2CO2)c1 | 154.234 | 42.344 | 2.51632 | 2 | 0 | 20 | 12.53 |
NC1=C(SC(=C1)C#N)C#N | N#Cc1cc(N)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 149.178 | 38.1614 | 1.07366 | 4 | 1 | 13 | 73.6 |
CC1=C(Cl)C(Cl)=C(CN)S1 | Cc1sc(CN)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 196.102 | 46.9674 | 2.82202 | 2 | 1 | 17 | 26.02 |
ClC1=CC(=N)OC=C1C#C | C#Cc1coc(=N)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cccco1 | 153.568 | 37.5077 | 1.39377 | 2 | 1 | 14 | 36.99 |
CC(C)(O)C1=CC(N)=CS1 | CC(C)(O)c1cc(N)cs1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 157.238 | 43.9762 | 1.5577 | 3 | 2 | 21 | 46.25 |
CN(C)C(=N)CS(C)(=O)=O | CN(C)C(=N)CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 164.23 | 41.1245 | -0.43013 | 3 | 1 | 22 | 61.23 | |
CCOCS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)COCC | false | CCCCC(C)(C)C(C)C | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
ClC1=CC2=CNN=C2C=C1 | Clc1ccc2n[nH]cc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2n[nH]cc2c1 | 152.584 | 41.1037 | 2.2163 | 1 | 1 | 15 | 28.68 |
CS(=O)(=O)C1CCOC1=C | C=C1OCCC1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1CCCO1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
C=CC(=C)C1=CNSC1=O | C=CC(=C)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 153.206 | 44.1707 | 1.6356 | 2 | 1 | 17 | 32.86 |
CCC1=C(N)N=C(OC)S1 | CCc1sc(OC)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 42.4564 | 1.2963 | 4 | 1 | 20 | 48.14 |
CCN(C)C1=NNC(=O)S1 | CCN(C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 41.6787 | 0.2875 | 4 | 1 | 19 | 48.99 |
NN1SC=C(C2CC2)C1=N | N=c1c(C2CC2)csn1N | false | CC1CCC(C2CC2)C1C | N=c1[nH]scc1C1CC1 | 155.226 | 40.2891 | 0.62027 | 4 | 2 | 19 | 54.8 |
O=C(C1CC1)C1=NSC=N1 | O=C(c1ncsn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1ncsn1)C1CC1 | 154.194 | 36.9635 | 1.1308 | 4 | 0 | 16 | 42.85 |
CC1CC(C=O)S(=O)(=O)N1 | CC1CC(C=O)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
COCC1=C(N)NC=C1Cl | COCc1c(Cl)c[nH]c1N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 40.9281 | 1.3967 | 2 | 2 | 19 | 51.04 |
S=C1NOCC2=CC=NN12 | S=C1NOCc2ccnn21 | false | CC1CCCC2CCCC12 | S=C1NOCc2ccnn21 | 155.182 | 38.1477 | 0.0509 | 4 | 1 | 15 | 39.08 |
ON=C1N=CS(=O)(=O)C1=C | C=C1C(=NO)N=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C(=N)N=CS1(=O)=O | 160.154 | 35.7733 | -0.2555 | 4 | 1 | 14 | 79.09 |
CCN(C)C1=CC(Cl)=CS1 | CCN(C)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 175.684 | 48.273 | 2.8576 | 2 | 0 | 20 | 3.24 |
NC1=C(CCO)NSC1=N | N=c1s[nH]c(CCO)c1N | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 159.214 | 39.7266 | -0.32733 | 4 | 4 | 19 | 85.89 |
ON1C(=C)C=CCS1(=O)=O | C=C1C=CCS(=O)(=O)N1O | false | CC1CCCC(C)(C)C1C | C=C1C=CCS(=O)(=O)N1 | 161.182 | 35.6923 | 0.0909 | 3 | 1 | 17 | 57.61 |
COCCS(=O)(=O)NC=C | C=CNS(=O)(=O)CCOC | false | CCCCC(C)(C)CCC | 165.214 | 38.9955 | -0.3043 | 3 | 1 | 21 | 55.4 | |
O=CC=CN=C1SNC=C1 | O=CC=CN=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 154.194 | 39.4367 | 0.6895 | 3 | 1 | 16 | 45.22 |
NN1C=CC2=C1NC=C2Cl | Nn1ccc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | c1cc2cc[nH]c2[nH]1 | 155.588 | 41.4491 | 1.3366 | 2 | 2 | 16 | 46.74 |
CC1=C(Cl)C(=O)N=C(N)N1 | Cc1[nH]c(N)nc(=O)c1Cl | false | CC1CC(C)C(C)C(C)C1 | O=c1cc[nH]cn1 | 159.576 | 39.0171 | 0.31392 | 3 | 2 | 16 | 71.77 |
NC(C#C)C1=CNC(=O)S1 | C#CC(N)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 40.7011 | 0.0694 | 3 | 2 | 16 | 58.88 |
CC(N)C1OS(=O)(=O)C=C1 | CC(N)C1C=CS(=O)(=O)O1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 163.198 | 36.5822 | -0.4241 | 4 | 1 | 19 | 69.39 |
CC=C(C=O)C1=NN=CS1 | CC=C(C=O)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
C=CNC(=O)C1=CN=NS1 | C=CNC(=O)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.182 | 37.5722 | 0.4114 | 4 | 1 | 15 | 54.88 |
OC12CS(=O)(=O)C1NN=C2 | O=S1(=O)CC2(O)C=NNC21 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2C=NNC21 | 162.17 | 34.1523 | -1.939 | 5 | 2 | 16 | 78.76 |
C1NC2=CN3SC=NC3=C12 | c1nc2c3c(cn2s1)NC3 | false | C1CC2CC3CCC3C2C1 | c1nc2c3c(cn2s1)NC3 | 151.194 | 40.3957 | 1.3213 | 4 | 1 | 15 | 29.33 |
NC(=S)N1CCC(=O)C1=N | N=C1C(=O)CCN1C(N)=S | false | CC(C)C1CCC(C)C1C | N=C1NCCC1=O | 157.198 | 40.8421 | -0.51793 | 3 | 2 | 17 | 70.18 |
NC1=CNC2=C1SNC2=O | Nc1c[nH]c2c(=O)[nH]sc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2cc[nH]c12 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
COS(=O)(=O)C1=NCCN1 | COS(=O)(=O)C1=NCCN1 | true | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
NS(=O)(=O)C(C=C)C=NO | C=CC(C=NO)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.186 | 37.3707 | -0.7105 | 4 | 2 | 18 | 92.75 | |
NCC#CC1=NC(=O)NS1 | NCC#Cc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 155.182 | 38.6671 | -0.8584 | 4 | 2 | 15 | 71.77 |
CN1C(=N)SN(C=C)C1=O | C=Cn1sc(=N)n(C)c1=O | false | CCC1CC(C)C(C)C1C | N=c1[nH]c(=O)[nH]s1 | 157.198 | 39.7917 | -0.17173 | 5 | 1 | 17 | 50.78 |
CC1=C(SC=C1)C(=C)C=O | C=C(C=O)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 152.218 | 44.154 | 2.26862 | 2 | 0 | 18 | 17.07 |
CC1(C)C=CC2=C1N=CS2 | CC1(C)C=Cc2scnc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2scnc2C1 | 151.234 | 44.174 | 2.4475 | 2 | 0 | 19 | 12.89 |
O=S1(=O)C2CCNC1C=C2 | O=S1(=O)C2C=CC1NCC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=CC1NCC2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CC1CCOC(=C)S1(=O)=O | C=C1OCCC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1OCCCS1(=O)=O | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1C(N)C1(C)NC(N)=S | CC1C(N)C1(C)NC(N)=S | true | CC(C)CC1(C)C(C)C1C | C1CC1 | 159.258 | 45.4655 | -0.4447 | 2 | 3 | 23 | 64.07 |
CCNC1=CSC(=N1)C#N | CCNc1csc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.21 | 40.9927 | 1.44658 | 4 | 1 | 17 | 48.71 |
CC1CNC2=C1C(=O)NS2 | CC1CNc2s[nH]c(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2c1CCN2 | 156.21 | 41.8444 | 0.9654 | 3 | 2 | 18 | 44.89 |
NCC1(CNC1)S(N)(=O)=O | NCC1(S(N)(=O)=O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 165.218 | 37.7623 | -2.4244 | 4 | 3 | 21 | 98.21 |
CC1CC(C)(C=O)S1(=O)=O | CC1CC(C)(C=O)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 37.4678 | 0.151 | 3 | 0 | 20 | 51.21 |
ClC1=CNC2=C1CCC=C2 | Clc1c[nH]c2c1CCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2[nH]ccc2CC1 | 153.612 | 43.1577 | 2.6275 | 0 | 1 | 18 | 15.79 |
CN1NCC(C)(N)S1(=O)=O | CN1NCC(C)(N)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNN1 | 165.218 | 37.2779 | -1.5589 | 4 | 2 | 21 | 75.43 |
CCC(C)OCS(C)(=O)=O | CCC(C)OCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 | |
O=C1SN2C3CC3CC2=C1 | O=c1cc2n(s1)C1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1cc2n(s1)C1CC1C2 | 153.206 | 39.427 | 1.0269 | 3 | 0 | 17 | 22 |
NC(=S)NCC(N)=CC=O | NC(=S)NCC(N)=CC=O | true | CCCC(C)CCC(C)C | 159.214 | 43.1225 | -1.1389 | 3 | 3 | 19 | 81.14 | |
CC1CN1C1CCS1(=O)=O | CC1CN1C1CCS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)CCC1N1CC1 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CC1=C2C(N)=NSC2=CO1 | Cc1occ2snc(N)c12 | false | CC1CCC2CCC(C)C12 | c1nsc2cocc12 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
O=S1(=O)C=NN=CC2CC12 | O=S1(=O)C=NN=CC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=NN=CC2CC21 | 158.182 | 37.7988 | -0.1826 | 4 | 0 | 16 | 58.86 |
C=C1CS(=O)(=O)C2CCC12 | C=C1CS(=O)(=O)C2CCC12 | true | CC1CC(C)(C)C2CCC12 | C=C1CS(=O)(=O)C2CCC12 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
CNC(=S)N(CC#C)N=C | C#CCN(N=C)C(=S)NC | false | CCCC(CC)C(C)CC | 155.226 | 46.7457 | 0.0415 | 2 | 1 | 19 | 27.63 | |
CCC#CC1=CSC(=N)N1 | CCC#Cc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 152.222 | 41.6934 | 1.31717 | 2 | 2 | 18 | 39.64 |
NC1=NC(CCCO)=CS1 | Nc1nc(CCCO)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 41.9332 | 0.6502 | 4 | 2 | 20 | 59.14 |
CCC12CC(C1)NC(=S)N2 | CCC12CC(C1)NC(=S)N2 | true | CCC12CC(C)CC(C1)C2 | S=C1NC2CC(C2)N1 | 156.254 | 44.9134 | 0.7753 | 1 | 2 | 22 | 24.06 |
CC1=C(Cl)C(Cl)=C(N1)C=C | C=Cc1[nH]c(C)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 176.046 | 45.6407 | 3.27292 | 0 | 1 | 17 | 15.79 |
C1C2CN1CC1=C2SN=C1 | c1nsc2c1CN1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1nsc2c1CN1CC2C1 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 16.13 |
CNN1C=C(Cl)C(=C1)C#C | C#Cc1cn(NC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 154.6 | 42.6617 | 1.2961 | 2 | 1 | 17 | 16.96 |
CC1=CC(C(N)=N)=C(N)S1 | Cc1cc(C(=N)N)c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.226 | 44.4845 | 0.92279 | 3 | 3 | 19 | 75.89 |
CC=C1CCC2=C1SC=N2 | CC=C1CCc2ncsc21 | false | CCC1CCC2CCCC12 | C=C1CCc2ncsc21 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
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