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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C=C(C)C2=C1N=NS2 | CC1=CC(C)c2nnsc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2snnc2C1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
CC12CNC(=S)N1C=CC2 | CC12CC=CN1C(=S)NC2 | false | CC1CCC2(C)CCCC12 | S=C1NCC2CC=CN12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
N#CC1=C(C=NS1)C1CN1 | N#Cc1sncc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CN1 | 151.194 | 37.5727 | 0.65908 | 4 | 1 | 15 | 58.62 |
C=CC1CS(=O)(=O)CC=C1 | C=CC1C=CCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCC1 | 158.222 | 41.4808 | 0.7732 | 2 | 0 | 20 | 34.14 |
COC1=C(O)SC(=C1)C#C | C#Cc1cc(OC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.19 | 40.4708 | 1.4436 | 3 | 1 | 16 | 29.46 |
C#CC1=CSC2=C1N=NS2 | C#Cc1csc2snnc12 | false | CCC1CCC2CCCC12 | c1cc2nnsc2s1 | 166.23 | 43.227 | 1.7341 | 4 | 0 | 12 | 25.78 |
O=S1(=O)C2CCOC1C=C2 | O=S1(=O)C2C=CC1OCC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=CC1OCC2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CC1C(N)=CC(=O)S1(=O)=O | CC1C(N)=CC(=O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=C1C=CCS1(=O)=O | 161.182 | 35.6592 | -0.8275 | 4 | 1 | 17 | 77.23 |
CCC#CCNNC(N)=S | CCC#CCNNC(N)=S | true | CCCCCCCC(C)C | 157.242 | 45.9908 | -0.2624 | 2 | 3 | 21 | 50.08 | |
NC(=N)CC1=C(Cl)C=CN1 | N=C(N)Cc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 157.604 | 41.4208 | 1.14657 | 1 | 3 | 18 | 65.66 |
CC1=C(CC=O)NC(=O)S1 | Cc1sc(=O)[nH]c1CC=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 39.4447 | 0.48622 | 3 | 1 | 17 | 49.93 |
CCNC(=S)N(C=C)C=N | C=CN(C=N)C(=S)NCC | false | CCCC(C)C(CC)CC | 157.242 | 47.0944 | 0.93337 | 2 | 2 | 21 | 39.12 | |
OCCC1=C(SC=C1)C=O | O=Cc1sccc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 40.4963 | 1.0954 | 3 | 1 | 18 | 37.3 |
CC1=C(C)C=C(NC=O)S1 | Cc1cc(NC=O)sc1C | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 155.222 | 43.4797 | 1.93324 | 2 | 1 | 19 | 29.1 |
CC(=C)OC1=CSC(=N)N1 | C=C(C)Oc1csc(=N)[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 39.9664 | 1.46807 | 3 | 2 | 18 | 48.87 |
CN1SC(=O)C(CN)=C1N | Cn1sc(=O)c(CN)c1N | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 159.214 | 41.8638 | -0.5123 | 5 | 2 | 19 | 74.04 |
OCC(C=C)C1=CSC=N1 | C=CC(CO)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.222 | 42.1378 | 1.405 | 3 | 1 | 19 | 33.12 |
CCC1C2N1CCS2(=O)=O | CCC1C2N1CCS2(=O)=O | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCN2CC21 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CC1C(=O)C(=C)OS1(=O)=O | C=C1OS(=O)(=O)C(C)C1=O | false | CC1CC(C)(C)C(C)C1C | C=C1OS(=O)(=O)CC1=O | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
CCC1=CN(C)C(S1)=NO | CCc1cn(C)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 158.226 | 40.0175 | 0.9389 | 4 | 1 | 20 | 37.52 |
NC1=C(CO)SN=C1C=C | C=Cc1nsc(CO)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 156.21 | 42.5402 | 0.8606 | 4 | 2 | 18 | 59.14 |
CS(=O)(=O)N1C=CC=C1O | CS(=O)(=O)n1cccc1O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 161.182 | 36.3386 | 0.0014 | 4 | 1 | 17 | 59.3 |
S=C1NC=CCC2CCN12 | S=C1NC=CCC2CCN12 | true | CC1CCCCC2CCC12 | S=C1NC=CCC2CCN12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
O=S1(=O)CC2C3CC3NC12 | O=S1(=O)CC2C3CC3NC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C3CC3NC21 | 159.21 | 36.0955 | -0.6512 | 3 | 1 | 19 | 46.17 |
CNC1=CC(Cl)=CN=C1N | CNc1cc(Cl)cnc1N | false | CCC1CC(C)CCC1C | c1ccncc1 | 157.604 | 43.2061 | 1.3589 | 3 | 2 | 18 | 50.94 |
OC1C2NN=CC1S2(=O)=O | O=S1(=O)C2C=NNC1C2O | false | CC1C2CCCC1C2(C)C | O=S1(=O)C2C=NNC1C2 | 162.17 | 34.1303 | -1.9406 | 5 | 2 | 16 | 78.76 |
CC(C)C1CCNC(=S)N1 | CC(C)C1CCNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NCCCN1 | 158.27 | 46.9794 | 0.8788 | 1 | 2 | 24 | 24.06 |
CC1(C)CCC2=CSN=C12 | CC1(C)CCc2csnc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CCC2 | 153.25 | 43.461 | 2.3669 | 2 | 0 | 21 | 12.89 |
CC(=C)OC(=C)NC(N)=S | C=C(C)OC(=C)NC(N)=S | false | CC(C)CC(C)CC(C)C | 158.226 | 44.9601 | 0.841 | 2 | 2 | 20 | 47.28 | |
CNCC(O)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)CNC | false | CCCC(C)C(C)(C)CC | 163.198 | 37.6863 | -1.4703 | 4 | 2 | 19 | 66.4 | |
CC(=C)C1=CC(N)=C(N)S1 | C=C(C)c1cc(N)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 154.238 | 47.8518 | 1.9456 | 3 | 2 | 20 | 52.04 |
C=C1CON2C(=O)SC=C12 | C=C1COn2c1csc2=O | false | CC1CCC2C(C)CCC12 | C=C1COn2c1csc2=O | 155.178 | 39.06 | 0.3652 | 4 | 0 | 15 | 31.23 |
NC1=NC2=C(S1)C=CCO2 | Nc1nc2c(s1)C=CCO2 | false | CC1CC2CCCCC2C1 | C1=Cc2scnc2OC1 | 154.194 | 41.0554 | 1.1309 | 4 | 1 | 16 | 48.14 |
CS(=O)(=O)C1COC=CC1 | CS(=O)(=O)C1CC=COC1 | false | CC(C)(C)C1CCCCC1 | C1=COCCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC1(CC1)C1=CNC(=O)S1 | CC1(c2c[nH]c(=O)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1[nH]cc(C2CC2)s1 | 155.222 | 41.5257 | 1.4879 | 2 | 1 | 19 | 32.86 |
C1OC11C=CC2=CSN=C12 | C1=CC2(CO2)c2nscc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CO2)c2nscc21 | 151.19 | 38.778 | 1.3954 | 3 | 0 | 15 | 25.42 |
ClC1=C(N=COC1=O)C#C | C#Cc1ncoc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1ccnco1 | 155.54 | 35.718 | 0.6695 | 3 | 0 | 12 | 43.1 |
C=CC=C1C=CCS1(=O)=O | C=CC=C1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=CCS1(=O)=O | 156.206 | 41.2068 | 1.0409 | 2 | 0 | 18 | 34.14 |
CCC1NC1C1=NSN=C1 | CCC1NC1c1cnsn1 | false | CCC1CC1C1CCCC1 | c1nsnc1C1CN1 | 155.226 | 39.8647 | 0.961 | 4 | 1 | 19 | 47.72 |
C1OC2OC1C1=C2C=CS1 | c1cc2c(s1)C1COC2O1 | false | C1CC2C3CCC(C3)C2C1 | c1cc2c(s1)C1COC2O1 | 154.19 | 36.838 | 1.8482 | 3 | 0 | 16 | 18.46 |
CC(C)CN(C=O)C(N)=S | CC(C)CN(C=O)C(N)=S | true | CCC(CC(C)C)C(C)C | 160.242 | 44.3934 | 0.3444 | 2 | 1 | 22 | 46.33 | |
COC(=N)N1SC=CC1=N | COC(=N)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 157.198 | 38.2974 | 0.45834 | 5 | 2 | 17 | 61.86 |
CC(=C)OC=CS(O)(=O)=O | C=C(C)OC=CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 164.182 | 36.5876 | 0.8956 | 3 | 1 | 18 | 63.6 | |
CC1=C2CC3NC3C2=CS1 | Cc1scc2c1CC1NC21 | false | CC1CCC2C1CC1CC12 | c1scc2c1CC1NC21 | 151.234 | 42.4247 | 1.62552 | 2 | 1 | 19 | 21.94 |
CC1NN(C=C1)S(N)(=O)=O | CC1C=CN(S(N)(=O)=O)N1 | false | CC1CCC(C(C)(C)C)C1 | C1=CNNC1 | 163.202 | 36.6839 | -1.0877 | 3 | 2 | 19 | 75.43 |
O=S1(=O)NC=CC2CC1O2 | O=S1(=O)NC=CC2CC1O2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)NC=CC2CC1O2 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
NC(C1CC1)C1=CC=CS1 | NC(c1cccs1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1csc(CC2CC2)c1 | 153.25 | 43.9714 | 2.1579 | 2 | 1 | 21 | 26.02 |
CNC1=C(CO)C(Cl)=CS1 | CNc1scc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 177.656 | 44.7985 | 1.9355 | 3 | 2 | 18 | 32.26 |
CCNN1SC(O)=CC1=N | CCNn1sc(O)cc1=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 159.214 | 39.7302 | 0.29807 | 5 | 3 | 19 | 61.04 |
CCNC(=S)NOCCN | CCNC(=S)NOCCN | true | CCCCCC(C)CCC | 163.246 | 44.4168 | -0.6393 | 3 | 3 | 23 | 59.31 | |
CN(NC=O)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)NC=O | false | CCCC(C)C(C)(C)CC | 162.17 | 34.7155 | -1.5003 | 3 | 1 | 16 | 66.48 | |
CNC1=CSC2=C1CC=C2 | CNc1csc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 151.234 | 46.6037 | 2.3591 | 2 | 1 | 19 | 12.03 |
CCC1=C2SC=NC2=CO1 | CCc1occ2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2cocc2s1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CCC1=CSN=C1[N+]([O-])=O | CCc1csnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.182 | 38.1464 | 1.6137 | 4 | 0 | 16 | 56.03 |
COC1=CC(=NS1)C(C)N | COc1cc(C(C)N)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 158.226 | 41.2684 | 1.1714 | 4 | 1 | 20 | 48.14 |
OC12CNC1CS(=O)(=O)C2 | O=S1(=O)CC2NCC2(O)C1 | false | CC1(C)CC2CCC2(C)C1 | O=S1(=O)CC2CNC2C1 | 163.198 | 35.3943 | -1.8823 | 4 | 2 | 19 | 66.4 |
NNC(=S)NC1=CC=CC1 | NNC(=S)NC1=CC=CC1 | true | CCC(C)CC1CCCC1 | C1=CCC=C1 | 155.226 | 44.8968 | 0.168 | 2 | 3 | 19 | 50.08 |
NC1(C=C)C=COS1(=O)=O | C=CC1(N)C=COS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CO1 | 161.182 | 36.2602 | -0.2989 | 4 | 1 | 17 | 69.39 |
OCCC1CCCS1(=O)=O | O=S1(=O)CCCC1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.5116 | -0.054 | 3 | 1 | 22 | 54.37 |
N=C1SC=C2COC=CN12 | N=c1scc2n1C=COC2 | false | CC1CCC2CCCCC12 | N=c1scc2n1C=COC2 | 154.194 | 38.2827 | 0.98747 | 4 | 1 | 16 | 38.01 |
CCN(C=N)S(=O)(=O)CC | CCN(C=N)S(=O)(=O)CC | true | CCC(CC)C(C)(C)CC | 164.23 | 40.6245 | 0.26507 | 3 | 1 | 22 | 61.23 | |
COC1=CC(O)=C(S1)C#C | C#Cc1sc(OC)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.19 | 40.4708 | 1.4436 | 3 | 1 | 16 | 29.46 |
NS(=O)(=O)N(O)C1CCC1 | NS(=O)(=O)N(O)C1CCC1 | true | CC(C1CCC1)C(C)(C)C | C1CCC1 | 166.202 | 34.3717 | -0.5664 | 3 | 2 | 20 | 83.63 |
O=CS(=O)(=O)NNCC#C | C#CCNNS(=O)(=O)C=O | false | CCCCCC(C)(C)CC | 162.17 | 35.6417 | -1.7662 | 4 | 2 | 16 | 75.27 | |
CNC1=C(C)NC(O)=C1Cl | CNc1c(C)[nH]c(O)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 41.7512 | 1.72382 | 2 | 3 | 19 | 48.05 |
S=C1NCC2=C(CC=C2)N1 | S=C1NCC2=C(CC=C2)N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2=C(CC=C2)N1 | 152.222 | 44.5194 | 0.6781 | 1 | 2 | 18 | 24.06 |
O=S1(=O)C=CCNC11CC1 | O=S1(=O)C=CCNC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=CCNC12CC2 | 159.21 | 38.0275 | 0.0082 | 3 | 1 | 19 | 46.17 |
C=CS(=O)(=O)C(=O)CC#C | C#CCC(=O)S(=O)(=O)C=C | false | CCCC(C)C(C)(C)CC | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
O=C1CCCC2=C1SN=C2 | O=C1CCCc2cnsc21 | false | CC1CCCC2CCCC12 | O=C1CCCc2cnsc21 | 153.206 | 39.3825 | 1.6621 | 3 | 0 | 17 | 29.96 |
OC1CCC2=C1SC(=N)N2 | N=c1[nH]c2c(s1)C(O)CC2 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CCC2 | 156.21 | 37.8052 | 0.53527 | 3 | 3 | 18 | 59.87 |
CNS(=O)(=O)C(=NN)C#C | C#CC(=NN)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 | |
CC1=CC(Cl)=CC(C)=C1Cl | Cc1cc(Cl)cc(C)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 175.058 | 45.936 | 3.61024 | 0 | 0 | 18 | 0 |
CC(=CC=C)S(=O)(=O)C=O | C=CC=C(C)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 160.194 | 39.6243 | 0.6812 | 3 | 0 | 18 | 51.21 | |
CN=C1NC(CN)=C(C)S1 | CN=c1[nH]c(CN)c(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.7851 | 0.37382 | 3 | 2 | 21 | 54.17 |
CC1=CN=C(ONC=N)S1 | Cc1cnc(ONC=N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 39.3984 | 0.94199 | 4 | 2 | 17 | 58 |
NC1=CS(=O)(=O)C2(CC2)N1 | NC1=CS(=O)(=O)C2(CC2)N1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)C=CNC12CC2 | 160.198 | 36.2909 | -0.7479 | 4 | 2 | 18 | 72.19 |
CCC=CN1C=CSC1=N | CCC=Cn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 154.238 | 43.7847 | 1.90977 | 3 | 1 | 20 | 28.78 |
NC1CCC2=C(C1)N=CS2 | NC1CCc2scnc2C1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)CCCC2 | 154.238 | 42.1144 | 0.9591 | 3 | 1 | 20 | 38.91 |
COC1=CC2=C(S1)N=CO2 | COc1cc2ocnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2o1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
OC1=C2OCC2=C(S1)C=C | C=Cc1sc(O)c2c1CO2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 154.19 | 40.4068 | 1.9891 | 3 | 1 | 16 | 29.46 |
O=S1(=O)NCC2OCC=C12 | O=S1(=O)NCC2OCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2OCC=C21 | 161.182 | 34.7455 | -0.7979 | 3 | 1 | 17 | 55.4 |
CCC=CCCS(O)(=O)=O | CCC=CCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.226 | 40.4636 | 1.2305 | 2 | 1 | 22 | 54.37 | |
CC=CN1C=CC(Cl)=C1N | CC=Cn1ccc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 156.616 | 44.8584 | 2.2143 | 2 | 1 | 19 | 30.95 |
CC1(CCC1)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C)CCC1 | false | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 158.222 | 40.0088 | 0.9345 | 2 | 0 | 20 | 34.14 |
C=CC1=CNS(=O)(=O)CO1 | C=CC1=CNS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)COC=CN1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CNC(=S)N(N)C(=O)C=C | C=CC(=O)N(N)C(=S)NC | false | CCC(C)C(C)C(C)CC | 159.214 | 42.8881 | -0.621 | 3 | 2 | 19 | 58.36 | |
NC1CC2ONC(=S)NC12 | NC1CC2ONC(=S)NC12 | true | CC1CCC2CC(C)C2C1 | S=C1NOC2CCC2N1 | 159.214 | 40.1228 | -1.1361 | 3 | 3 | 19 | 59.31 |
CS(=O)(=O)NC(=C)CC=C | C=CCC(=C)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
CC1(O)CS(=O)(=O)C1(C)C | CC1(O)CS(=O)(=O)C1(C)C | true | CC1(C)CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
NCC1C2C=CS(=O)(=O)N12 | NCC1C2C=CS(=O)(=O)N21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CC2CN21 | 160.198 | 36.5292 | -1.145 | 3 | 1 | 18 | 63.17 |
O=CC=CCC1=CSC=C1 | O=CC=CCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.218 | 43.227 | 2.0457 | 2 | 0 | 18 | 17.07 |
O=S1(=O)CNCC2(CN2)C1 | O=S1(=O)CNCC2(CN2)C1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CNCC2(CN2)C1 | 162.214 | 37.3902 | -1.6961 | 4 | 2 | 20 | 68.11 |
CN1SC2=C(C=CC2)C1=N | Cn1sc2c(c1=N)C=CC2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1C=CC2 | 152.222 | 41.8827 | 1.13537 | 3 | 1 | 18 | 28.78 |
CCC=NN1C=NSC1=O | CCC=Nn1cnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]cns1 | 157.198 | 40.555 | 0.5487 | 5 | 0 | 17 | 47.25 |
CC=COC1=CSC=C1N | CC=COc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 44.1734 | 2.2427 | 3 | 1 | 19 | 35.25 |
CC1=CC=C(NC(N)=N)S1 | Cc1ccc(NC(=N)N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.226 | 44.5928 | 1.36189 | 2 | 3 | 19 | 61.9 |
CNC1CN=C(N)S1(=O)=O | CNC1CN=C(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=NCC1 | 163.202 | 38.2569 | -1.725 | 5 | 2 | 19 | 84.55 |
CC1=C(Cl)C(C=O)=C(C)S1 | Cc1sc(C)c(C=O)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 174.652 | 44.1905 | 2.83084 | 2 | 0 | 17 | 17.07 |
NC1=CC2=CSC=C2N=N1 | Nc1cc2cscc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2cscc2nn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CCNN=CC1=NSC=C1 | CCNN=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.3847 | 1.0865 | 4 | 1 | 19 | 37.28 |
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