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)C1=CN=NC=C1Cl | CC(C)c1cnncc1Cl | false | CC(C)C1CCCCC1C | c1ccnnc1 | 156.616 | 41.131 | 2.2534 | 2 | 0 | 19 | 25.78 |
C=C1OC=CCNS1(=O)=O | C=C1OC=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OC=CCNS1(=O)=O | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
NCC1NNS(=O)(=O)C=C1 | NCC1C=CS(=O)(=O)NN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCNN1 | 163.202 | 37.1736 | -1.735 | 4 | 3 | 19 | 84.22 |
CC#CC1=CSN(C)C1=O | CC#Cc1csn(C)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 153.206 | 42.112 | 0.8182 | 3 | 0 | 17 | 22 |
COC1=CC2CN2C(=S)N1 | COC1=CC2CN2C(=S)N1 | true | CCC1CC(C)C2CC2C1 | S=C1NC=CC2CN12 | 156.21 | 41.3197 | 0.0465 | 2 | 1 | 18 | 24.27 |
CN1CCC1C1=NSN=C1 | CN1CCC1c1cnsn1 | false | CC1CCC1C1CCCC1 | c1nsnc1C1CCN1 | 155.226 | 39.897 | 0.9147 | 4 | 0 | 19 | 29.02 |
CC(C=C)C1=C(C)N=NS1 | C=CC(C)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 154.238 | 43.258 | 2.13602 | 3 | 0 | 20 | 25.78 |
CCC1=CSN=C1NC=O | CCc1csnc1NC=O | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 41.1787 | 1.2738 | 3 | 1 | 18 | 41.99 |
ON1NC2=C(C=CS2)C1=N | N=c1c2ccsc2[nH]n1O | false | CC1CC2CCCC2C1C | N=c1[nH][nH]c2sccc12 | 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
CNCC(=O)C1=CSC=C1 | CNCC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.222 | 42.5762 | 1.1502 | 3 | 1 | 19 | 29.1 |
CC1=C(NC(=O)S1)C1CO1 | Cc1sc(=O)[nH]c1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]c(C2CO2)cs1 | 157.194 | 38.3697 | 0.81612 | 3 | 1 | 17 | 45.39 |
OCS(=O)(=O)OC(=C)C#C | C#CC(=C)OS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 162.166 | 35.0636 | -0.5705 | 4 | 1 | 16 | 63.6 | |
OC12CN(C1)C1=C2SN=N1 | OC12CN(C1)c1nnsc12 | false | CC12CC(C1)C1CCCC12 | C1C2CN1c1nnsc12 | 155.182 | 36.0188 | -0.4407 | 5 | 1 | 15 | 49.25 |
NS(=O)(=O)CC(CO)C=C | C=CC(CO)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 165.214 | 38.747 | -0.9306 | 3 | 2 | 21 | 80.39 | |
NC1=CC=CC2=C1C=NS2 | Nc1cccc2sncc12 | false | CC1CCCC2CCCC12 | c1ccc2sncc2c1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
COC1CC2=CSC(N)=C12 | COC1Cc2csc(N)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 155.222 | 42.1854 | 1.5739 | 3 | 1 | 19 | 35.25 |
NN(C(C=C)C#C)C(N)=S | C#CC(C=C)N(N)C(N)=S | false | CCC(CC)C(C)C(C)C | 155.226 | 45.6298 | -0.4065 | 2 | 2 | 19 | 55.28 | |
ClC1=CSC2=C1CCNC2 | Clc1csc2c1CCNC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CNCC2 | 173.668 | 44.7397 | 2.0472 | 2 | 1 | 18 | 12.03 |
CC(=CN1CC1)S(N)(=O)=O | CC(=CN1CC1)S(N)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 162.214 | 38.4372 | -0.5482 | 3 | 1 | 20 | 63.17 |
CC1NS(=O)(=O)NCC1=O | CC1NS(=O)(=O)NCC1=O | true | CC1CCC(C)(C)CC1C | O=C1CNS(=O)(=O)NC1 | 164.186 | 34.5272 | -1.6184 | 3 | 2 | 18 | 75.27 |
CC1CN(CCO)C(=S)N1 | CC1CN(CCO)C(=S)N1 | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 160.242 | 43.8545 | -0.4427 | 2 | 2 | 22 | 35.5 |
CNC(=S)N(CCN)OC | CNC(=S)N(CCN)OC | true | CCCC(CC)C(C)CC | 163.246 | 44.4271 | -0.6872 | 3 | 2 | 23 | 50.52 | |
CCN(C)S(=O)(=O)NNC | CCN(C)S(=O)(=O)NNC | true | CCCC(C)(C)C(C)CC | 167.234 | 39.4192 | -1.0931 | 3 | 2 | 23 | 61.44 | |
CC(C)C(=O)C1=NSC=N1 | CC(C)C(=O)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 156.21 | 39.0775 | 1.3768 | 4 | 0 | 18 | 42.85 |
CC(=O)C1=C(N)SC=C1O | CC(=O)c1c(O)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.194 | 40.4007 | 1.2385 | 4 | 2 | 17 | 63.32 |
NC(=O)C1C2CNC(=S)N12 | NC(=O)C1C2CNC(=S)N21 | false | CC(C)C1C2CCC(C)C21 | S=C1NCC2CN12 | 157.198 | 39.2101 | -1.5874 | 2 | 2 | 17 | 58.13 |
CCC1CNNS(=O)(=O)C1 | CCC1CNNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNN1 | 164.23 | 38.7062 | -0.5498 | 3 | 2 | 22 | 58.2 |
COC1=C(Cl)C=C(O1)C#C | C#Cc1cc(Cl)c(OC)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 156.568 | 38.205 | 1.9229 | 2 | 0 | 15 | 22.37 |
CC(C1CC1)C1=CC=NS1 | CC(c1ccns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1cc(CC2CC2)sn1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
NC=NC1C(O)CS1(=O)=O | NC=NC1C(O)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 164.186 | 36.261 | -1.9112 | 4 | 2 | 18 | 92.75 |
CS(=O)(=O)C=CC=CC=C | C=CC=CC=CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 158.222 | 43.3208 | 1.2869 | 2 | 0 | 20 | 34.14 | |
C=C1CC(=O)CS(=O)(=O)O1 | C=C1CC(=O)CS(=O)(=O)O1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CC(=O)CS(=O)(=O)O1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CS(=O)(=O)C1COC(=N)N1 | CS(=O)(=O)C1COC(=N)N1 | true | CC1CCC(C(C)(C)C)C1 | N=C1NCCO1 | 164.186 | 35.4462 | -1.08833 | 4 | 2 | 18 | 79.25 |
OC1C2NC3=CSC=C3C12 | OC1C2Nc3cscc3C12 | false | CC1C2CC3CCCC3C12 | c1scc2c1NC1CC21 | 153.206 | 40.4775 | 1.0003 | 3 | 2 | 17 | 32.26 |
CC(CS(O)(=O)=O)C=NN | CC(C=NN)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 166.202 | 38.259 | -0.5452 | 4 | 2 | 20 | 92.75 | |
CC(CN)N1SC(=O)C=C1 | CC(CN)n1ccc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 158.226 | 42.3444 | 0.4295 | 4 | 1 | 20 | 48.02 |
C1CN=C2SC=CN2N=C1 | C1=CN2N=CCCN=C2S1 | false | C1CCC2CCCC2CC1 | C1=CN2N=CCCN=C2S1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CNN=C1NC(C=C)=CS1 | C=Cc1csc(=NNC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 155.226 | 43.3834 | 0.7543 | 3 | 2 | 19 | 40.18 |
CN1C2C(NC1=S)C2C#N | CN1C(=S)NC2C(C#N)C21 | false | CCC1C2CC(C)C(C)C12 | S=C1NC2CC2N1 | 153.21 | 40.1757 | -0.30312 | 2 | 1 | 17 | 39.06 |
NC(=S)N1CCC(C=O)=C1 | NC(=S)N1C=C(C=O)CC1 | false | CCC1CCC(C(C)C)C1 | C1=CNCC1 | 156.21 | 42.2554 | 0.0185 | 2 | 1 | 18 | 46.33 |
O=CC1=NN=C(S1)C1CC1 | O=Cc1nnc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CC2)s1 | 154.194 | 37.2715 | 1.228 | 4 | 0 | 16 | 42.85 |
NN1CC(O)CCNC1=S | NN1CC(O)CCNC1=S | true | CC1CCCC(C)C(C)C1 | S=C1NCCCCN1 | 161.23 | 42.1179 | -1.1988 | 3 | 3 | 21 | 61.52 |
NC(C=C)C1=CC(N)=CS1 | C=CC(N)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.238 | 45.8568 | 1.5161 | 3 | 2 | 20 | 52.04 |
NC1=CC(O)=C(Cl)C=C1Cl | Nc1cc(O)c(Cl)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
ClC1=CNC(=NC=O)N=C1 | O=CN=c1ncc(Cl)c[nH]1 | false | CCCC1CCC(C)CC1 | N=c1nccc[nH]1 | 157.56 | 35.2247 | 0.1202 | 2 | 1 | 14 | 58.11 |
O=CS(=O)(=O)CCC1CN1 | O=CS(=O)(=O)CCC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.198 | 36.945 | -1.0467 | 4 | 1 | 19 | 73.15 |
CNC(=S)N1CC1CCO | CNC(=S)N1CC1CCO | true | CCCC1CC1C(C)CC | C1CN1 | 160.242 | 43.8545 | -0.4427 | 2 | 2 | 22 | 35.27 |
CC=CCC1=NC(=O)SN1 | CC=CCc1nc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
O=S1(=O)C2COC1CCO2 | O=S1(=O)C2CCOC1CO2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CCOC1CO2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
ClC1=CN(C=N)C(C=O)=C1 | N=Cn1cc(Cl)cc1C=O | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 156.572 | 39.0112 | 1.40917 | 3 | 1 | 15 | 45.85 |
CC(=O)NC1=CC(Cl)=CS1 | CC(=O)Nc1cc(Cl)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 175.64 | 43.6327 | 2.3599 | 2 | 1 | 16 | 29.1 |
CC1(N)CN2N=CC(Cl)=C12 | CC1(N)Cn2ncc(Cl)c21 | false | CC1CCC2CC(C)(C)C12 | c1cc2n(n1)CC2 | 157.604 | 38.7764 | 0.724 | 3 | 1 | 18 | 43.84 |
CC(C)(C)C1=NSC(=O)S1 | CC(C)(C)c1nsc(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1scns1 | 175.278 | 44.961 | 1.8623 | 4 | 0 | 19 | 29.96 |
CNC(=C)C1=C(Cl)C=CO1 | C=C(NC)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 157.6 | 41.8117 | 2.1231 | 2 | 1 | 18 | 25.17 |
NC(=N)OC1=CC=C(N)S1 | N=C(N)Oc1ccc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.2735 | 0.60257 | 4 | 3 | 17 | 85.12 |
CCC1(O)CC2=CSN=C12 | CCC1(O)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 155.222 | 40.0058 | 1.2968 | 3 | 1 | 19 | 33.12 |
NC(CC#C)C1=CSN=C1 | C#CCC(N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.222 | 42.4924 | 1.1662 | 3 | 1 | 18 | 38.91 |
CC(C)(N)C1=C(Cl)C=NS1 | CC(C)(N)c1sncc1Cl | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 176.672 | 44.3374 | 1.9903 | 3 | 1 | 19 | 38.91 |
CNC1=NC=NC(O)=C1Cl | CNc1ncnc(O)c1Cl | false | CCC1CCCC(C)C1C | c1cncnc1 | 159.576 | 38.2535 | 0.8773 | 4 | 2 | 16 | 58.04 |
O=S1(=O)C=CNC11CNC1 | O=S1(=O)C=CNC12CNC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)C=CNC12CNC2 | 160.198 | 36.7962 | -1.2249 | 4 | 2 | 18 | 58.2 |
CN(C)C1=CNC(S1)=NO | CN(C)c1c[nH]c(=NO)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 159.214 | 40.3462 | 0.4321 | 4 | 2 | 19 | 51.62 |
CN=C1C(O)=CNC=C1Cl | CN=c1c(O)c[nH]cc1Cl | false | CCC1C(C)CCCC1C | N=c1cc[nH]cc1 | 158.588 | 38.9545 | 0.9042 | 2 | 2 | 17 | 48.38 |
COC1=CSC=C1NC=N | COc1cscc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 43.2774 | 1.77567 | 3 | 2 | 18 | 45.11 |
NC1CN2C=C(Cl)C(Cl)=C12 | NC1Cn2cc(Cl)c(Cl)c21 | false | CC1CC2CC(C)C2C1C | c1cc2n(c1)CC2 | 177.034 | 41.3804 | 1.8083 | 2 | 1 | 16 | 30.95 |
CCC1=CC(Cl)=CNC1=O | CCc1cc(Cl)c[nH]c1=O | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 157.6 | 41.4507 | 1.5907 | 1 | 1 | 18 | 32.86 |
CN1OCC=CCNC1=S | CN1OCC=CCNC1=S | true | CC1CCCCCCC1C | S=C1NCC=CCON1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
CN1C=C(Cl)C=C1CC#N | Cn1cc(Cl)cc1CC#N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 154.6 | 39.74 | 1.74458 | 2 | 0 | 17 | 28.72 |
C=CCNCC1=CN=NS1 | C=CCNCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 155.226 | 41.8127 | 0.8137 | 4 | 1 | 19 | 37.81 |
CC1=C(C)C(=O)SN1N=C | C=Nn1sc(=O)c(C)c1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH]s1 | 156.21 | 43 | 0.99034 | 4 | 0 | 18 | 34.36 |
CN1C(C=C)C(O)S1(=O)=O | C=CC1C(O)S(=O)(=O)N1C | false | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 36.6746 | -0.8654 | 3 | 1 | 19 | 57.61 |
CC(N)C1=C(C)SNC1=O | Cc1s[nH]c(=O)c1C(C)N | false | CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 158.226 | 42.2791 | 0.76452 | 3 | 2 | 20 | 58.88 |
OC1C2CCC1S(=O)(=O)N2 | O=S1(=O)NC2CCC1C2O | false | CC1C2CCC1C(C)(C)C2 | O=S1(=O)NC2CCC1C2 | 163.198 | 34.8723 | -1.1887 | 3 | 2 | 19 | 66.4 |
CC12NC1S(=O)(=O)C1NC21 | CC12NC1S(=O)(=O)C1NC12 | false | CC1(C)C2CC2C2(C)CC12 | O=S1(=O)C2NC2C2NC21 | 160.198 | 34.9602 | -1.5993 | 4 | 2 | 18 | 78.02 |
CCCC12CC1NC(=S)N2 | CCCC12CC1NC(=S)N2 | true | CCCC12CC(C)CC1C2 | S=C1NC2CC2N1 | 156.254 | 44.9134 | 0.7753 | 1 | 2 | 22 | 24.06 |
S=C1NC2C3NCCC23N1 | S=C1NC2C3NCCC32N1 | false | CC1CC2C3CCCC32C1 | S=C1NC2C3NCCC32N1 | 155.226 | 41.7961 | -1.053 | 2 | 3 | 19 | 36.09 |
CC1=C(N)C2=C(ON=N2)S1 | Cc1sc2onnc2c1N | false | CC1CC2CCCC2C1C | c1cc2nnoc2s1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CC1=C(O)SC=C1C(N)=N | Cc1c(C(=N)N)csc1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
C1CC2=NSC=C2C2NC12 | c1snc2c1C1NC1CC2 | false | C1CC2CCC3CC3C2C1 | c1snc2c1C1NC1CC2 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 34.83 |
OC1=C2C=CN=NC2=CS1 | Oc1scc2nnccc12 | false | CC1CCC2CCCCC12 | c1cc2cscc2nn1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
NC(=S)NCCC=CC=O | NC(=S)NCCC=CC=O | true | CCCCCCCC(C)C | 158.226 | 44.6091 | -0.0352 | 2 | 2 | 20 | 55.12 | |
CNC1C(C)C2=NSN=C12 | CNC1c2nsnc2C1C | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 155.226 | 40.1247 | 0.9157 | 4 | 1 | 19 | 37.81 |
NN=C(C#C)C1=CN=CS1 | C#CC(=NN)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 151.194 | 41.6714 | 0.4391 | 4 | 1 | 15 | 51.27 |
CC1=CN(CCN)SC1=O | Cc1cn(CCN)sc1=O | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 158.226 | 42.3704 | 0.17692 | 4 | 1 | 20 | 48.02 |
O=S1(=O)NC=NN=CC=C1 | O=S1(=O)C=CC=NN=CN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=NN=CN1 | 159.17 | 38.1795 | -0.5528 | 4 | 1 | 15 | 70.89 |
CCCOCCS(N)(=O)=O | CCCOCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 167.23 | 39.0842 | -0.2985 | 3 | 1 | 23 | 69.39 | |
CC(=C)OC1=CSC(=O)N1 | C=C(C)Oc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 40.3817 | 1.3488 | 3 | 1 | 17 | 42.09 |
COS(=O)(=O)C(CN)C#C | C#CC(CN)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 163.198 | 37.6042 | -1.0769 | 4 | 1 | 19 | 69.39 | |
CCC1OC1C1=NSN=N1 | CCC1OC1c1nnsn1 | false | CCC1CC1C1CCCC1 | C1OC1c1nnsn1 | 157.198 | 35.609 | 0.783 | 5 | 0 | 17 | 51.2 |
CNC1=C(Cl)C(C)=C(O)O1 | CNc1oc(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.588 | 39.6665 | 1.98872 | 3 | 2 | 18 | 45.4 |
CCC1CS(=O)(=O)CC1=O | CCC1CS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1CCS(=O)(=O)C1 | 162.21 | 37.4418 | 0.0101 | 3 | 0 | 20 | 51.21 |
CCON1CCN(C)C1=S | CCON1CCN(C)C1=S | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 160.242 | 43.56 | 0.4702 | 2 | 0 | 22 | 15.71 |
OC1=CC2=C(OCC2=C)S1 | C=C1COc2sc(O)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2sccc21 | 154.19 | 40.5128 | 1.8593 | 3 | 1 | 16 | 29.46 |
CC12CC(O1)C1=CSC=C21 | CC12CC(O1)c1cscc12 | false | CC12CC(C1)C1CCCC12 | c1scc2c1C1CC2O1 | 152.218 | 40.114 | 2.4383 | 2 | 0 | 18 | 9.23 |
CC1CN(C2CC12)C(N)=S | CC1CN(C(N)=S)C2CC12 | false | CC(C)C1CC(C)C2CC12 | C1CC2CC2N1 | 156.254 | 44.5504 | 0.5702 | 1 | 1 | 22 | 29.26 |
OCC1=NSC(C=C)=C1O | C=Cc1snc(CO)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.194 | 39.7926 | 0.984 | 4 | 2 | 17 | 53.35 |
O=CC=CN1CCNC1=S | O=CC=CN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
CNCS(=O)(=O)CCC=C | C=CCCS(=O)(=O)CNC | false | CCCCC(C)(C)CCC | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CC=C1N=CNC(=S)N1C | CC=C1N=CNC(=S)N1C | true | CCC1CCCC(C)C1C | C=C1N=CNC(=S)N1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CC#CC1=NN(C)C(=N)S1 | CC#Cc1nn(C)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ncs1 | 153.21 | 39.4917 | 0.33247 | 4 | 1 | 17 | 41.67 |
C=CC(=C)OC1=CSC=C1 | C=CC(=C)Oc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 152.218 | 44.284 | 2.8266 | 2 | 0 | 18 | 9.23 |
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