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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)N1N=CCS1(=O)=O | CC(C)N1N=CCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=NN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
NC1=CN=CC2=C1C=NS2 | Nc1cncc2sncc12 | false | CC1CCCC2CCCC12 | c1cc2cnsc2cn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CNC1=C(Cl)C(Cl)=CN1C | CNc1c(Cl)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 179.05 | 44.9797 | 2.3736 | 2 | 1 | 18 | 16.96 |
C1OC1C#CC1=CSC=N1 | C(#CC1CO1)c1cscn1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CO1)c1cscn1 | 151.19 | 38.732 | 0.8934 | 3 | 0 | 15 | 25.42 |
C=C1COCCS(=O)(=O)C1 | C=C1COCCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1COCCS(=O)(=O)C1 | 162.21 | 38.6128 | -0.0124 | 3 | 0 | 20 | 43.37 |
O=S1(=O)CC2C3CC1CC23 | O=S1(=O)CC2C3CC1CC32 | false | CC1(C)CC2C3CC1CC32 | O=S1(=O)CC2C3CC1CC32 | 158.222 | 37.2788 | 0.4394 | 2 | 0 | 20 | 34.14 |
CNN1C=CCOS1(=O)=O | CNN1C=CCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NC=CCO1 | 164.186 | 34.9105 | -0.7885 | 4 | 1 | 18 | 58.64 |
NC1=C(SC(=C1)C#N)C=C | C=Cc1sc(C#N)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 150.206 | 43.5374 | 1.84498 | 3 | 1 | 16 | 49.81 |
CNCC1=C(N)OC=C1Cl | CNCc1c(Cl)coc1N | false | CCCC1C(C)CCC1C | c1ccoc1 | 160.604 | 40.8941 | 1.2346 | 3 | 2 | 19 | 51.19 |
CN(C)C1=C(N=NS1)C#C | C#Cc1nnsc1N(C)C | false | CCC1CCCC1C(C)C | c1csnn1 | 153.21 | 42.171 | 0.5854 | 4 | 0 | 17 | 29.02 |
O=S1(=O)C2CC(N2)C2CN12 | O=S1(=O)C2CC(N2)C2CN21 | false | CC1(C)C2CC(C2)C2CC21 | O=S1(=O)C2CC(N2)C2CN21 | 160.198 | 34.7425 | -1.298 | 3 | 1 | 18 | 49.18 |
CC1C(C=O)C2=NSC=C12 | CC1c2csnc2C1C=O | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 153.206 | 39.334 | 1.5427 | 3 | 0 | 17 | 29.96 |
OCC(C#C)C1=NSC=C1 | C#CC(CO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.206 | 40.7738 | 0.8522 | 3 | 1 | 17 | 33.12 |
CONC(=S)N(C=C)C=N | C=CN(C=N)C(=S)NOC | false | CCCC(C)C(CC)CC | 159.214 | 43.5624 | 0.47487 | 3 | 2 | 19 | 48.35 | |
OCC1(CS(=O)(=O)O1)C#C | C#CC1(CO)CS(=O)(=O)O1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 162.166 | 33.5216 | -1.2893 | 4 | 1 | 16 | 63.6 |
ON1C=NC2CS(=O)(=O)C12 | O=S1(=O)CC2N=CN(O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2N=CNC21 | 162.17 | 33.4803 | -1.1574 | 5 | 1 | 16 | 69.97 |
NCCON1C=CSC1=N | N=c1sccn1OCCN | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 159.214 | 38.6651 | -0.58363 | 5 | 2 | 19 | 64.03 |
O=C1SC=C2OC=CCN12 | O=c1scc2n1CC=CO2 | false | CC1CCC2CCCCC12 | O=c1scc2n1CC=CO2 | 155.178 | 38.347 | 0.8159 | 4 | 0 | 15 | 31.23 |
ClC1=CNC(C=C)=C1C#C | C#Cc1c(Cl)c[nH]c1C=C | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 151.596 | 43.8287 | 2.2924 | 0 | 1 | 16 | 15.79 |
CC1CONC2=NSN=C12 | CC1CONc2nsnc21 | false | CC1CCCC2CCCC12 | C1Cc2nsnc2NO1 | 157.198 | 37.8987 | 0.9987 | 5 | 1 | 17 | 47.04 |
N=CN1C=CC2=C1N=CS2 | N=Cn1ccc2scnc21 | false | CCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 151.194 | 41.7917 | 1.55297 | 4 | 1 | 15 | 41.67 |
NC(=N)C1=C(O)C(N)=CS1 | N=C(N)c1scc(N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.198 | 41.4123 | 0.31997 | 4 | 4 | 17 | 96.12 |
OC12CS(=O)(=O)C1CNC2 | O=S1(=O)CC2(O)CNCC21 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2CNCC21 | 163.198 | 35.3943 | -1.8823 | 4 | 2 | 19 | 66.4 |
CC1C=C(NS1(=O)=O)C=C | C=CC1=CC(C)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 159.21 | 39.7975 | 0.3778 | 2 | 1 | 19 | 46.17 |
NCC=C1COS(=O)(=O)C1 | NCC=C1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | C=C1COS(=O)(=O)C1 | 163.198 | 36.8762 | -0.7685 | 4 | 1 | 19 | 69.39 |
C1C2CC1C1=NSC=C1O2 | c1snc2c1OC1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1OC1CC2C1 | 153.206 | 38.505 | 1.7815 | 3 | 0 | 17 | 22.12 |
COCC(C)C1=CN=NS1 | COCC(C)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 158.226 | 40.2 | 1.288 | 4 | 0 | 20 | 35.01 |
CCCCC1=NC(=N)NS1 | CCCCc1nc(=N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 157.242 | 40.9314 | 1.29327 | 3 | 2 | 21 | 52.53 |
CC(C)CC1=C(O)SN=C1 | CC(C)Cc1cnsc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.238 | 42.3208 | 2.0472 | 3 | 1 | 21 | 33.12 |
CCC1(C)NS(=O)(=O)C1O | CCC1(C)NS(=O)(=O)C1O | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 165.214 | 36.7583 | -0.5935 | 3 | 2 | 21 | 66.4 |
CC1COCC(=O)S1(=O)=O | CC1COCC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=C1COCCS1(=O)=O | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
C=C(C#C)C1CNC(=S)N1 | C#CC(=C)C1CNC(=S)N1 | false | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 152.222 | 45.4974 | 0.0221 | 1 | 2 | 18 | 24.06 |
C=CCN1C(=N)NSC1=O | C=CCn1c(=N)[nH]sc1=O | false | CCCC1C(C)CCC1C | N=c1[nH]sc(=O)[nH]1 | 157.198 | 38.9814 | -0.09663 | 4 | 2 | 17 | 61.64 |
NC1=COC2=C1C(O)=CS2 | Nc1coc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CC(C)C1=C(O)SN=C1N | CC(C)c1c(N)nsc1O | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 158.226 | 42.2802 | 1.5543 | 4 | 2 | 20 | 59.14 |
CCOC1=CSC=C1C=C | C=Cc1cscc1OCC | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 45.579 | 2.7898 | 2 | 0 | 20 | 9.23 |
OC1=CC(=CS1)C(=C)C#N | C=C(C#N)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.19 | 40.6308 | 1.99048 | 3 | 1 | 15 | 44.02 |
NC(=N)S(=O)(=O)C#CC#N | N#CC#CS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 157.154 | 34.2229 | -1.22085 | 4 | 2 | 13 | 107.8 | |
NN(C=N)S(=O)(=O)CC#C | C#CCS(=O)(=O)N(N)C=N | false | CCCC(C)(C)C(C)CC | 161.186 | 37.4299 | -1.26783 | 4 | 2 | 17 | 87.25 | |
CC1=CN=CC(C=C)=C1Cl | C=Cc1cncc(C)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
ClC1=C2OC(=N)NN2C=C1 | N=c1[nH]n2ccc(Cl)c2o1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]n2cccc2o1 | 157.56 | 34.8784 | 0.99327 | 3 | 2 | 14 | 57.19 |
N=C1NN=C(S1)C1CCO1 | N=c1[nH]nc(C2CCO2)s1 | false | CC1CCC(C2CCC2)C1 | N=c1[nH]nc(C2CCO2)s1 | 157.198 | 35.6294 | 0.41207 | 4 | 2 | 17 | 61.76 |
CC(=O)C1=CN=NC=C1Cl | CC(=O)c1cnncc1Cl | false | CC(C)C1CCCCC1C | c1ccnnc1 | 156.572 | 37.0465 | 1.3326 | 3 | 0 | 15 | 42.85 |
CC1CC2=C(N1)C(O)=CS2 | CC1Cc2scc(O)c2N1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCN2 | 155.222 | 42.7725 | 1.8102 | 3 | 2 | 19 | 32.26 |
CC12CC1S(=O)(=O)CC2O | CC12CC1S(=O)(=O)CC2O | true | CC1CC(C)(C)C2CC12C | O=S1(=O)CCC2CC21 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CN1C=CSC1=NC(C)=N | CC(=N)N=c1sccn1C | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 155.226 | 42.2537 | 0.98447 | 3 | 1 | 19 | 41.14 |
CC1NCC1C1=CN=NS1 | CC1NCC1c1cnns1 | false | CC1CCC1C1CCCC1 | c1nnsc1C1CNC1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 37.81 |
CS(=O)(=O)C(CCO)C#N | CS(=O)(=O)C(C#N)CCO | false | CCCC(CC)C(C)(C)C | 163.198 | 35.9476 | -0.69442 | 4 | 1 | 19 | 78.16 | |
O=S1(=O)CNC2(COC2)C1 | O=S1(=O)CNC2(COC2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CNC2(COC2)C1 | 163.198 | 35.3395 | -1.2691 | 4 | 1 | 19 | 55.4 |
NC1=CC(O)=CC(Cl)=C1O | Nc1cc(O)cc(Cl)c1O | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 159.572 | 39.194 | 1.3334 | 3 | 3 | 16 | 66.48 |
NS(=O)(=O)NC1=CC=CN1 | NS(=O)(=O)Nc1ccc[nH]1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 161.186 | 37.5226 | -0.3699 | 2 | 3 | 17 | 87.98 |
OS(=O)(=O)C1(CCN1)C#C | C#CC1(S(=O)(=O)O)CCN1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 161.182 | 35.7323 | -0.803 | 3 | 2 | 17 | 66.4 |
CCC1NS(=O)(=O)C1C#C | C#CC1C(CC)NS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 159.21 | 38.7555 | -0.3002 | 2 | 1 | 19 | 46.17 |
NC1=C(N)C(O)=C(S1)C=C | C=Cc1sc(N)c(N)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 156.21 | 44.8996 | 1.2611 | 4 | 3 | 18 | 72.27 |
CC1=C2SC(=O)NN2C=C1 | Cc1ccn2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]n2cccc2s1 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
CC1(C)C(=O)OCS1(=O)=O | CC1(C)C(=O)OCS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=C1CS(=O)(=O)CO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CC(N)C1=C(Cl)C(=O)NN1 | CC(N)c1[nH][nH]c(=O)c1Cl | false | CC(C)C1CCC(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 39.0258 | 0.3761 | 2 | 3 | 18 | 74.67 |
CNC(C)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(C)NC | false | CCCC(C)(C)C(C)CC | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 | |
CN1C2CNCS(=O)(=O)C12 | CN1C2CNCS(=O)(=O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)CNCC2NC21 | 162.214 | 37.1285 | -1.398 | 4 | 1 | 20 | 49.18 |
CC1=C(N)SC=C1C(N)=N | Cc1c(C(=N)N)csc1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.226 | 44.4845 | 0.92279 | 3 | 3 | 19 | 75.89 |
O=S1(=O)NCC2(CN2)C=C1 | O=S1(=O)C=CC2(CN2)CN1 | false | CC1(C)CCC2(CC1)CC2 | O=S1(=O)C=CC2(CN2)CN1 | 160.198 | 36.7962 | -1.2249 | 3 | 2 | 18 | 68.11 |
CCCCCC1=NC=CS1 | CCCCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.266 | 45.343 | 2.8758 | 2 | 0 | 23 | 12.89 |
CCOC1=C(Cl)C(C)=CN1 | CCOc1[nH]cc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.7087 | 2.37522 | 1 | 1 | 20 | 25.02 |
[O-][N+](=O)C1=NSC=C1C=C | C=Cc1csnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.166 | 38.8594 | 1.6943 | 4 | 0 | 14 | 56.03 |
C1CC2C1CC1=CSC=C21 | c1scc2c1CC1CCC21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1CC1CCC21 | 150.246 | 43.488 | 2.7978 | 1 | 0 | 20 | 0 |
C#CCC#CC1=NN=NS1 | C#CCC#Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 149.178 | 38.032 | 0.3079 | 4 | 0 | 13 | 38.67 |
OCC1=C2SC=CN2C=N1 | OCc1ncn2ccsc12 | false | CCC1CCC2CCCC12 | c1cn2cncc2s1 | 154.194 | 38.9918 | 0.8881 | 4 | 1 | 16 | 37.53 |
NC12CCC1ONS2(=O)=O | NC12CCC1ONS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)NOC2CCC21 | 164.186 | 33.0809 | -1.3316 | 4 | 2 | 18 | 81.42 |
CC1=NSC=C1C=CCO | Cc1nscc1C=CCO | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
CCC(=N)NCS(N)(=O)=O | CCC(=N)NCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 39.1276 | -0.79073 | 3 | 3 | 21 | 96.04 | |
C=CN1C=NS(=O)(=O)C1=N | C=CN1C=NS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NC=NS1(=O)=O | 159.17 | 37.1745 | -0.26163 | 3 | 1 | 15 | 73.59 |
OC1=C(CNN=C)C=NS1 | C=NNCc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 40.1675 | 0.5539 | 5 | 2 | 17 | 57.51 |
NCC12CC1OS(=O)(=O)N2 | NCC12CC1OS(=O)(=O)N2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)NC2CC2O1 | 164.186 | 33.3309 | -1.6792 | 4 | 2 | 18 | 81.42 |
CC1=CNC2=C1NC=C2Cl | Cc1c[nH]c2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2[nH]ccc2[nH]1 | 154.6 | 42.3964 | 2.45782 | 0 | 2 | 17 | 31.58 |
OCC(=C)C1=NSC=C1O | C=C(CO)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 39.8986 | 0.8542 | 4 | 2 | 17 | 53.35 |
O=S1(=O)CNC1C1CCN1 | O=S1(=O)CNC1C1CCN1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)CNC1C1CCN1 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 58.2 |
O=S1(=O)COC=NNC=C1 | O=S1(=O)C=CNN=COC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CNN=COC1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
NS(=O)(=O)C1=CCC(=C)O1 | C=C1CC=C(S(N)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CC=CO1 | 161.182 | 36.0322 | 0.0503 | 3 | 1 | 17 | 69.39 |
CC#CC1(O)COS1(=O)=O | CC#CC1(O)COS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 162.166 | 33.2716 | -0.9417 | 4 | 1 | 16 | 63.6 |
CCC1=C(N)C=C(S1)C=O | CCc1sc(C=O)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.222 | 43.4969 | 1.7052 | 3 | 1 | 19 | 43.09 |
CN1CCNC2=NSC=C12 | CN1CCNc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1NCCN2 | 155.226 | 43.8737 | 1.0048 | 4 | 1 | 19 | 28.16 |
OC(C#C)C1=CC=C(O)S1 | C#CC(O)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.19 | 39.7766 | 1.1203 | 3 | 2 | 16 | 40.46 |
CC1OC1S(=O)(=O)NC=C | C=CNS(=O)(=O)C1OC1C | false | CCCC(C)(C)C1CC1C | C1CO1 | 163.198 | 36.5875 | -0.2059 | 3 | 1 | 19 | 58.7 |
CN=C1SC=C(C)N1C=C | C=Cn1c(C)csc1=NC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 154.238 | 44.92 | 1.48902 | 3 | 0 | 20 | 17.29 |
CCCC(N)CS(N)(=O)=O | CCCC(N)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.246 | 40.8576 | -0.5977 | 3 | 2 | 24 | 86.18 | |
CC(=O)N1N=CC(Cl)=C1N | CC(=O)n1ncc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 159.576 | 37.9499 | 0.7788 | 4 | 1 | 16 | 60.91 |
NC(=S)NC1CN(C1)C=O | NC(=S)NC1CN(C=O)C1 | false | CCC1CC(CC(C)C)C1 | C1CNC1 | 159.214 | 41.3461 | -1.3398 | 2 | 2 | 19 | 58.36 |
CC(C)(N)CNS(C)(=O)=O | CC(C)(N)CNS(C)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 | |
NCC(=C)C=CS(N)(=O)=O | C=C(C=CS(N)(=O)=O)CN | false | CCC(C)CCC(C)(C)C | 162.214 | 40.4416 | -0.6965 | 3 | 2 | 20 | 86.18 | |
ON1C=C(Cl)C(C#C)=C1O | C#Cc1c(Cl)cn(O)c1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 157.556 | 36.2263 | 1.0657 | 3 | 2 | 14 | 45.39 |
CS(=O)(=O)C1CC(N1)C#N | CS(=O)(=O)C1CC(C#N)N1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 160.198 | 35.7855 | -0.75742 | 4 | 1 | 18 | 69.96 |
CC1=NC2=C(N=CS2)N1O | Cc1nc2scnc2n1O | false | CC1CC2CCCC2C1C | c1nc2scnc2[nH]1 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
S=C1NC2CC3OC3C2N1 | S=C1NC2CC3OC3C2N1 | true | CC1CC2CC3CC3C2C1 | S=C1NC2CC3OC3C2N1 | 156.21 | 39.7234 | -0.6276 | 2 | 2 | 18 | 36.59 |
CC1(C)CCC2=C1SN=N2 | CC1(C)CCc2nnsc21 | false | CC1(C)CCC2CCCC21 | C1Cc2nnsc2C1 | 154.238 | 41.256 | 1.7619 | 3 | 0 | 20 | 25.78 |
C1C2CC1C1=C(C2)C=CS1 | c1cc2c(s1)C1CC(C2)C1 | false | C1CC2CC3CC(C3)C2C1 | c1cc2c(s1)C1CC(C2)C1 | 150.246 | 43.488 | 2.7978 | 1 | 0 | 20 | 0 |
CCC1CC2=C(C)SN=C12 | CCC1Cc2c1nsc2C | false | CCC1CC2C(C)CCC12 | c1snc2c1CC2 | 153.25 | 43.587 | 2.50122 | 2 | 0 | 21 | 12.89 |
CC#CC1=NSC=C1CO | CC#Cc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 40.5888 | 1.0068 | 3 | 1 | 17 | 33.12 |
CC1=CN=C(CCC#C)S1 | C#CCCc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 151.234 | 44.005 | 2.01732 | 2 | 0 | 19 | 12.89 |
CNCCC1=CC(=N)SN1 | CNCCc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 157.242 | 42.1551 | 0.31757 | 3 | 3 | 21 | 51.67 |
COC1=CSC(CCO)=C1 | COc1csc(CCO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 158.222 | 41.6608 | 1.2915 | 3 | 1 | 20 | 29.46 |
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