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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1N=CC=NC=C1Cl | CN=c1nccncc1Cl | false | CCC1CCCCCC1C | N=c1ccnccn1 | 155.588 | 38.529 | 0.6605 | 3 | 0 | 16 | 38.14 |
O=S1(=O)C=CC2CN=CN12 | O=S1(=O)C=CC2CN=CN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2CN=CN21 | 158.182 | 37.0458 | -0.444 | 3 | 0 | 16 | 49.74 |
CC(C#C)S(=O)(=O)N1CC1 | C#CC(C)S(=O)(=O)N1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 159.21 | 38.7878 | -0.3465 | 2 | 0 | 19 | 37.15 |
CC=CC#CCS(O)(=O)=O | CC=CC#CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 160.194 | 39.0056 | 0.4537 | 2 | 1 | 18 | 54.37 | |
CC1=CN2C(=N)SNC2=C1 | Cc1cc2[nH]sc(=N)n2c1 | false | CC1CC2CCC(C)C2C1 | N=c1s[nH]c2cccn12 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
CC=C1CNN(C)C(=S)N1 | CC=C1CNN(C)C(=S)N1 | true | CCC1CCC(C)C(C)C1 | C=C1CNNC(=S)N1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CNN1SC(=O)C=C1C=C | C=Cc1cc(=O)sn1NC | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 156.21 | 43.9547 | 0.7261 | 4 | 1 | 18 | 34.03 |
N=C1NNS(=O)(=O)C1C#C | C#CC1C(=N)NNS1(=O)=O | false | CCC1C(C)CCC1(C)C | N=C1CS(=O)(=O)NN1 | 159.17 | 35.5389 | -1.59693 | 3 | 3 | 15 | 82.05 |
OC1CC=CS(=O)(=O)C1O | O=S1(=O)C=CCC(O)C1O | false | CC1CCCC(C)(C)C1C | O=S1(=O)C=CCCC1 | 164.182 | 34.6904 | -1.0021 | 4 | 2 | 18 | 74.6 |
ON1CC(=C)C(=C)NC1=S | C=C1CN(O)C(=S)NC1=C | false | CC1CC(C)C(C)CC1C | C=C1CNC(=S)NC1=C | 156.21 | 42.5062 | 0.6356 | 2 | 2 | 18 | 35.5 |
CC(=C)NC(=S)NC1CC1 | C=C(C)NC(=S)NC1CC1 | false | CC(C)CC(C)CC1CC1 | C1CC1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
OC(C=C)C1=C(O)SN=C1 | C=CC(O)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 38.9356 | 1.0681 | 4 | 2 | 17 | 53.35 |
CN(C)C1=C(N)C(C)=NS1 | Cc1nsc(N(C)C)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.242 | 45.5904 | 1.09972 | 4 | 1 | 21 | 42.15 |
C=CCCNC(=S)NC=C | C=CCCNC(=S)NC=C | true | CCCCCC(C)CCC | 156.254 | 48.7474 | 1.1701 | 1 | 2 | 22 | 24.06 | |
CC#CCN(C)NC(N)=S | CC#CCN(C)NC(N)=S | true | CCCCC(C)CC(C)C | 157.242 | 46.0011 | -0.3103 | 2 | 2 | 21 | 41.29 | |
NN1SC=C(C=C)C1=NO | C=Cc1csn(N)c1=NO | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 157.198 | 39.8999 | 0.1963 | 5 | 2 | 17 | 63.54 |
C=C1C(C=O)=CNS1(=O)=O | C=C1C(C=O)=CNS1(=O)=O | true | CCC1CCC(C)(C)C1C | C=C1C=CNS1(=O)=O | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
CC(NNC(N)=S)=CC#N | CC(=CC#N)NNC(N)=S | false | CCCC(C)CCC(C)C | 156.214 | 42.4268 | -0.24842 | 3 | 3 | 18 | 73.87 | |
C=CC1=C(C#N)C(=N)SN1 | C=Cc1[nH]sc(=N)c1C#N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 151.194 | 39.3304 | 1.07035 | 3 | 2 | 15 | 63.43 |
CN(C=N)C(=S)NC(C)=O | CC(=O)NC(=S)N(C)C=N | false | CCC(C)C(C)CC(C)C | 159.214 | 42.9614 | -0.05373 | 3 | 2 | 19 | 56.19 | |
ClC1=CN2C=CC(=O)C2=C1 | O=C1C=Cn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | O=C1C=Cn2cccc21 | 153.568 | 39.1025 | 1.8085 | 2 | 0 | 14 | 22 |
CC1N(C)CC2=C1SN=C2 | CC1c2sncc2CN1C | false | CC1CC2CCCC2C1C | c1nsc2c1CNC2 | 154.238 | 41.996 | 1.6495 | 3 | 0 | 20 | 16.13 |
CC1=CC(Cl)=C(O1)[N+]([O-])=O | Cc1cc(Cl)c([N+](=O)[O-])o1 | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 161.544 | 35.1094 | 2.14962 | 3 | 0 | 14 | 56.28 |
CCCOC1=COC=C1Cl | CCCOc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 160.6 | 39.504 | 2.7218 | 2 | 0 | 19 | 22.37 |
OC1=C(O)C(Cl)=C(N1)C=C | C=Cc1[nH]c(O)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.572 | 39.2233 | 1.7223 | 2 | 3 | 16 | 56.25 |
CCN1C(=N)N(C)SC1=O | CCn1c(=O)sn(C)c1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]sc(=O)[nH]1 | 159.214 | 39.0787 | -0.25233 | 5 | 1 | 19 | 50.78 |
C#CC1=CC2=C(C1)C=NS2 | C#CC1=Cc2sncc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sncc2C1 | 147.202 | 42.628 | 1.7158 | 2 | 0 | 15 | 12.89 |
N=C1SNC=C1CN1CC1 | N=c1s[nH]cc1CN1CC1 | false | CC1CCCC1CC1CC1 | N=c1s[nH]cc1CN1CC1 | 155.226 | 39.8014 | 0.37127 | 3 | 2 | 19 | 42.65 |
ClC1=CSC=C1CNC=O | O=CNCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.64 | 42.2327 | 1.6475 | 2 | 1 | 16 | 29.1 |
CNC(=S)NC1=NC=CO1 | CNC(=S)Nc1ncco1 | false | CCC(C)CC1CCCC1 | c1cocn1 | 157.198 | 41.7834 | 0.5908 | 3 | 2 | 17 | 50.09 |
CC1C2CCC1S(=O)(=O)N2 | CC1C2CCC1S(=O)(=O)N2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)NC2CCC1C2 | 161.226 | 38.0295 | 0.0865 | 2 | 1 | 21 | 46.17 |
O=S1(=O)C2OC2C2CC1O2 | O=S1(=O)C2CC(O2)C2OC21 | false | CC1(C)C2CC(C2)C2CC21 | O=S1(=O)C2CC(O2)C2OC21 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 55.9 |
NC(=CC#N)C1=NSC=N1 | N#CC=C(N)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 152.182 | 37.6864 | 0.36128 | 5 | 1 | 14 | 75.59 |
COC(C)C(=C)S(O)(=O)=O | C=C(C(C)OC)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 | |
COC1=C(C)C(C)=C(O)S1 | COc1sc(O)c(C)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.222 | 42.0098 | 2.07914 | 3 | 1 | 20 | 29.46 |
CC1CC1CC1=CSC=N1 | CC1CC1Cc1cscn1 | false | CC1CC1CC1CCCC1 | c1nc(CC2CC2)cs1 | 153.25 | 43.089 | 2.3416 | 2 | 0 | 21 | 12.89 |
CS(=O)(=O)N1C=NC(O)=C1 | CS(=O)(=O)n1cnc(O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1c[nH]cn1 | 162.17 | 34.1336 | -0.6036 | 5 | 1 | 16 | 72.19 |
CCS(=O)(=O)COCC#N | CCS(=O)(=O)COCC#N | true | CCCCCC(C)(C)CC | 163.198 | 35.8928 | -0.08122 | 4 | 0 | 19 | 67.16 | |
CC1=CSC(C=CNN)=C1 | Cc1csc(C=CNN)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.238 | 45.4131 | 1.49052 | 3 | 2 | 20 | 38.05 |
C=CS(=O)(=O)C=CCC=O | C=CS(=O)(=O)C=CCC=O | true | CCCCCC(C)(C)CC | 160.194 | 38.9378 | 0.6474 | 3 | 0 | 18 | 51.21 | |
NNS(=O)(=O)C(C=C)C=C | C=CC(C=C)S(=O)(=O)NN | false | CCC(CC)C(C)(C)CC | 162.214 | 40.4249 | -0.4799 | 3 | 2 | 20 | 72.19 | |
CC1=NC=CN1S(C)(=O)=O | Cc1nccn1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 160.198 | 37.2058 | -0.00078 | 4 | 0 | 18 | 51.96 |
C=C1CNC(=S)NCC1=O | C=C1CNC(=S)NCC1=O | true | CC1CCC(C)C(C)CC1 | C=C1CNC(=S)NCC1=O | 156.21 | 42.7504 | -0.4106 | 2 | 2 | 18 | 41.13 |
CCNC1=CC(=O)SN1N | CCNc1cc(=O)sn1N | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 159.214 | 42.8931 | 0.0554 | 5 | 2 | 19 | 60.05 |
N=C1N(NSC1=O)C1CC1 | N=c1c(=O)s[nH]n1C1CC1 | false | CC1CCC(C2CC2)C1C | N=c1c(=O)s[nH]n1C1CC1 | 157.198 | 37.0554 | 0.05227 | 4 | 2 | 17 | 61.64 |
CN1C=C2SC=NC2=C1O | Cn1cc2scnc2c1O | false | CC1CC2CCCC2C1C | c1nc2c[nH]cc2s1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
CC(NC(N)=S)C=CC=O | CC(C=CC=O)NC(N)=S | false | CCCCC(C)CC(C)C | 158.226 | 44.5871 | -0.0368 | 2 | 2 | 20 | 55.12 | |
CN=C1SC=NN1CC#N | CN=c1scnn1CC#N | false | CCCC1CCCC1CC | N=c1[nH]ncs1 | 154.198 | 37.204 | -0.00132 | 5 | 0 | 16 | 53.97 |
CC(C#CCO)S(C)(=O)=O | CC(C#CCO)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.21 | 39.1676 | -0.5848 | 3 | 1 | 20 | 54.37 | |
NC1=CC(Cl)=C(C#C)N1O | C#Cc1c(Cl)cc(N)n1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.572 | 38.9739 | 0.9423 | 3 | 2 | 15 | 51.18 |
NN1C(CC=C)CS1(=O)=O | C=CCC1CS(=O)(=O)N1N | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
COC1CS(=O)(=O)C1(C)C | COC1CS(=O)(=O)C1(C)C | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
CCCC#CS(=O)(=O)CC | CCCC#CS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 160.238 | 42.1448 | 1.1821 | 2 | 0 | 22 | 34.14 | |
O=CNC1=C(N=CS1)C#C | C#Cc1ncsc1NC=O | false | CCCC1CCCC1CC | c1cscn1 | 152.178 | 39.7357 | 0.6927 | 3 | 1 | 14 | 41.99 |
OC1=CC2=C(C1)SC(=O)N2 | O=c1[nH]c2c(s1)CC(O)=C2 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)CC=C2 | 155.178 | 39.2495 | 0.8914 | 3 | 2 | 15 | 53.09 |
NC1=NC2=C(NC=C2Cl)O1 | Nc1nc2c(Cl)c[nH]c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncoc2[nH]1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
NC1=CS(=O)(=O)C(C1)C#C | C#CC1CC(N)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 157.194 | 38.4282 | -0.3932 | 3 | 1 | 17 | 60.16 |
CCC1=NNCS(=O)(=O)O1 | CCC1=NNCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNN=CO1 | 164.186 | 35.7335 | -0.383 | 5 | 1 | 18 | 67.76 |
ON1C(=S)NC2(CC2)C1=C | C=C1N(O)C(=S)NC12CC2 | false | CC1CC2(CC2)C(C)C1C | C=C1NC(=S)NC12CC2 | 156.21 | 40.4642 | 0.612 | 2 | 2 | 18 | 35.5 |
C1C=CCN2SN=CC2=N1 | C1=CCN2SN=CC2=NC1 | false | C1CCC2CCCC2CC1 | C1=CCN2SN=CC2=NC1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
CC1OCC1NS(N)(=O)=O | CC1OCC1NS(N)(=O)=O | true | CC1CCC1CC(C)(C)C | C1COC1 | 166.202 | 35.4449 | -1.4332 | 3 | 2 | 20 | 81.42 |
CCC1CN(N)C(=S)NO1 | CCC1CN(N)C(=S)NO1 | true | CCC1CCC(C)C(C)C1 | S=C1NCCON1 | 161.23 | 41.7911 | -0.2396 | 3 | 2 | 21 | 50.52 |
CN1CC=C(C)S(=O)(=O)C1 | CC1=CCN(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=CCNC1 | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.38 |
CC1=C2NC(=O)N=C2SN1 | Cc1[nH]sc2nc(=O)[nH]c1-2 | false | CC1CC2CCC(C)C2C1 | O=c1nc2s[nH]cc-2[nH]1 | 155.182 | 38.4444 | 0.57272 | 3 | 2 | 15 | 61.54 |
CC1=CN=C(S1)C(=O)C#C | C#CC(=O)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.19 | 40.0145 | 1.26742 | 3 | 0 | 15 | 29.96 |
C1OCC1NC1=NN=CS1 | c1nnc(NC2COC2)s1 | false | C1CCC(CC2CCC2)C1 | c1nnc(NC2COC2)s1 | 157.198 | 38.1387 | 0.3488 | 5 | 1 | 17 | 47.04 |
OC1CC(O)CS(=O)(=O)C1 | O=S1(=O)CC(O)CC(O)C1 | false | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCCCC1 | 166.198 | 35.2844 | -1.4733 | 4 | 2 | 20 | 74.6 |
OC1CCC2=C1C(=N)SN2 | N=c1s[nH]c2c1C(O)CC2 | false | CC1CCC2CCC(C)C12 | N=c1s[nH]c2c1CCC2 | 156.21 | 37.8052 | 0.53527 | 3 | 3 | 18 | 59.87 |
CC1C(O)S(=O)(=O)C1C=C | C=CC1C(C)C(O)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 38.0756 | -0.0761 | 3 | 1 | 20 | 54.37 |
CC1CN2C(C)=NSC2=N1 | CC1=NSC2=NC(C)CN12 | false | CC1CC2CCC(C)C2C1 | C1=NSC2=NCCN12 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
NCC=CCCNC(N)=S | NCC=CCCNC(N)=S | true | CCCCCCCC(C)C | 159.258 | 47.5995 | -0.2754 | 2 | 3 | 23 | 64.07 | |
ClC1=C2N=CC(=C)N2C=C1 | C=c1cnc2c(Cl)ccn12 | false | CC1CCC2C(C)CCC12 | C=c1cnc2cccn12 | 152.584 | 40.942 | 1.1169 | 2 | 0 | 15 | 17.3 |
CC(C)C1=C(C)SC(C)=C1 | Cc1cc(C(C)C)c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 154.278 | 47.882 | 3.48834 | 1 | 0 | 24 | 0 |
O=C1CCS(=O)(=O)NC=N1 | O=C1CCS(=O)(=O)NC=N1 | true | CC1CCCC(C)(C)CC1 | O=C1CCS(=O)(=O)NC=N1 | 162.17 | 35.0385 | -1.1356 | 3 | 1 | 16 | 75.6 |
NCCC1=NNS(=O)(=O)C1 | NCCC1=NNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=NN1 | 163.202 | 38.0289 | -1.3758 | 4 | 2 | 19 | 84.55 |
CC(N)C1=NC(O)=C(N)S1 | CC(N)c1nc(O)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 159.214 | 40.7936 | 0.4506 | 5 | 3 | 19 | 85.16 |
CON=CS(=O)(=O)N1CC1 | CON=CS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.74 |
CC(C)C(=O)S(=O)(=O)C#N | CC(C)C(=O)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C(C)C | 161.182 | 34.3778 | 0.06488 | 4 | 0 | 17 | 75 | |
CCC1=CSC(NC)=C1N | CCc1csc(NC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.254 | 47.6561 | 1.9344 | 3 | 2 | 22 | 38.05 |
CCC1=CN(C)C(=S)NC1 | CCC1=CN(C)C(=S)NC1 | true | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CCS(=O)(=O)C1=CC=NO1 | CCS(=O)(=O)c1ccno1 | false | CCC(C)(C)C1CCCC1 | c1cnoc1 | 161.182 | 34.2298 | 0.4682 | 4 | 0 | 17 | 60.17 |
NC1=C(Cl)C=C(OC=C)O1 | C=COc1cc(Cl)c(N)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 159.572 | 38.9554 | 2.0375 | 3 | 1 | 16 | 48.39 |
CNN(CC(C)=C)C(N)=S | C=C(C)CN(NC)C(N)=S | false | CCC(CC(C)C)C(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
CN=C1NC2CC1S2(=O)=O | CN=C1NC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | N=C1NC2CC1S2(=O)=O | 160.198 | 37.6075 | -0.8689 | 3 | 1 | 18 | 58.53 |
CC1=CC(Cl)=C(S1)N1CC1 | Cc1cc(Cl)c(N2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(N2CC2)c1 | 173.668 | 46.279 | 2.52992 | 2 | 0 | 18 | 3.01 |
COC1CC(C1)NC(N)=S | COC1CC(NC(N)=S)C1 | false | CCC1CC(CC(C)C)C1 | C1CCC1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 47.28 |
CN1C=C(Cl)C(N)=NC1=O | Cn1cc(Cl)c(N)nc1=O | false | CC1CC(C)C(C)CC1C | O=c1nccc[nH]1 | 159.576 | 38.9004 | 0.0159 | 4 | 1 | 16 | 60.91 |
CC(=C)C(=O)NC(=S)NN | C=C(C)C(=O)NC(=S)NN | false | CCC(C)CC(C)C(C)C | 159.214 | 42.8778 | -0.5731 | 3 | 3 | 19 | 67.15 | |
O=C(C#N)C1CS(=O)(=O)C1 | N#CC(=O)C1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 159.166 | 32.7638 | -0.87632 | 4 | 0 | 15 | 75 |
CNCC1=C(CO)SN=C1 | CNCc1cnsc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 40.8005 | 0.3548 | 4 | 2 | 20 | 45.15 |
CN1C=C(O)C2=C1C=NS2 | Cn1cc(O)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1cc2sncc2[nH]1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
C=C1C=CCC2=C1C=CS2 | C=C1C=CCc2sccc21 | false | CC1CCCC2CCCC12 | C=C1C=CCc2sccc21 | 148.23 | 46.197 | 2.8736 | 1 | 0 | 18 | 0 |
O=C1CCC2=CC(=O)SN12 | O=C1CCc2cc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | O=C1CCc2cc(=O)sn21 | 155.178 | 37.5265 | 0.4962 | 4 | 0 | 15 | 39.07 |
CC12CC1N=C1SC=NN21 | CC12CC1N=C1SC=NN12 | false | CC12CC1CC1CCCC12 | C1=NN2C(=NC3CC32)S1 | 153.21 | 42.167 | 0.8791 | 4 | 0 | 17 | 27.96 |
C=CN1CCS(=O)(=O)C1=N | C=CN1CCS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NCCS1(=O)=O | 160.198 | 38.4165 | -0.20493 | 3 | 1 | 18 | 61.23 |
CC1=CC(CCN)=C(C)S1 | Cc1cc(CCN)c(C)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.266 | 46.5514 | 1.86614 | 2 | 1 | 23 | 26.02 |
CC=COCC1=NSN=C1 | CC=COCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 156.21 | 39.512 | 1.5883 | 4 | 0 | 18 | 35.01 |
CS(=O)(=O)OC(C=C)=NN | C=CC(=NN)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.186 | 37.7482 | -0.5792 | 5 | 1 | 18 | 81.75 | |
CCC1NS(=O)(=O)NC=C1 | CCC1C=CNS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)NC=CCN1 | 162.214 | 38.4102 | -0.2837 | 2 | 2 | 20 | 58.2 |
CC1=C2CC(O)CC2=NS1 | Cc1snc2c1CC(O)C2 | false | CC1CC2CCC(C)C2C1 | c1snc2c1CCC2 | 155.222 | 40.2658 | 0.91102 | 3 | 1 | 19 | 33.12 |
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