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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CS(=O)(=O)CC11CC1 | CC1CS(=O)(=O)CC12CC2 | false | CC1CC(C)(C)CC12CC2 | O=S1(=O)CCC2(CC2)C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
COC1=C(CN)C=C(C)S1 | COc1sc(C)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 43.4994 | 1.52382 | 3 | 1 | 21 | 35.25 |
C=CS(=O)(=O)C1=NC=NO1 | C=CS(=O)(=O)c1ncno1 | false | CCC(C)(C)C1CCCC1 | c1ncon1 | 160.154 | 31.6808 | -0.0132 | 5 | 0 | 14 | 73.06 |
CNCS(=O)(=O)NN(C)C | CNCS(=O)(=O)NN(C)C | true | CCCC(C)(C)CC(C)C | 167.234 | 39.6692 | -1.4407 | 4 | 2 | 23 | 61.44 | |
OCS(=O)(=O)C#CCC#N | N#CCC#CS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 159.166 | 34.0116 | -0.77442 | 4 | 1 | 15 | 78.16 | |
NC1=CC2=C(S1)C(N)=CS2 | Nc1cc2scc(N)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2s1 | 170.262 | 48.5268 | 2.1272 | 4 | 2 | 16 | 52.04 |
O=S1(=O)NN=CC(N1)C#C | C#CC1C=NNS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)NCC=NN1 | 159.17 | 36.3042 | -1.5884 | 3 | 2 | 15 | 70.56 |
CNC1=NC(C#N)=C(C)S1 | CNc1nc(C#N)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.21 | 41.1127 | 1.3649 | 4 | 1 | 17 | 48.71 |
COC(=C)C1=C(C)SC=N1 | C=C(OC)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
CC#CCN1C=C(Cl)C=N1 | CC#CCn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 154.6 | 40.687 | 1.5598 | 2 | 0 | 17 | 17.82 |
CN1C=CC=C(Cl)C1=NO | Cn1cccc(Cl)c1=NO | false | CCC1C(C)CCCC1C | N=c1cccc[nH]1 | 158.588 | 37.7725 | 0.9684 | 3 | 1 | 17 | 37.52 |
ClC1=C(C#C)C(=O)OC=C1 | C#Cc1c(Cl)ccoc1=O | false | CCC1C(C)CCCC1C | O=c1cccco1 | 154.552 | 37.923 | 1.2745 | 2 | 0 | 13 | 30.21 |
NCC(N)C1CNS1(=O)=O | NCC(N)C1CNS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 165.218 | 37.7403 | -2.426 | 4 | 3 | 21 | 98.21 |
C=C1C=CS(=O)(=O)N2CC12 | C=C1C=CS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | C=C1C=CS(=O)(=O)N2CC12 | 157.194 | 37.6938 | 0.0839 | 2 | 0 | 17 | 37.15 |
O=S1(=O)CNCCC=CC1 | O=S1(=O)CC=CCCNC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)CC=CCCNC1 | 161.226 | 40.4135 | -0.0918 | 3 | 1 | 21 | 46.17 |
CCNS(=O)(=O)C(N)CN | CCNS(=O)(=O)C(N)CN | true | CCCC(C)(C)C(C)CC | 167.234 | 39.6263 | -1.8308 | 4 | 3 | 23 | 98.21 | |
CC1=CSC(C)=C1CCO | Cc1csc(C)c1CCO | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.25 | 44.5828 | 1.89974 | 2 | 1 | 22 | 20.23 |
CC1=C(Cl)C=C(O1)[N+]([O-])=O | Cc1oc([N+](=O)[O-])cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1ccoc1 | 161.544 | 35.1094 | 2.14962 | 3 | 0 | 14 | 56.28 |
CCC1=C(O)SC(N)=C1C | CCc1c(O)sc(N)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.238 | 44.5112 | 1.90672 | 3 | 2 | 21 | 46.25 |
CC1=C(Cl)C=C(Cl)C(=O)N1 | Cc1[nH]c(=O)c(Cl)cc1Cl | false | CC1CC(C)C(C)CC1C | O=c1cccc[nH]1 | 178.018 | 41.8197 | 1.99012 | 1 | 1 | 15 | 32.86 |
OC(=CC1=CSN=C1)C#C | C#CC(O)=Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.19 | 41.5528 | 1.6752 | 3 | 1 | 15 | 33.12 |
CS(=O)(=O)C1OC1CC#N | CS(=O)(=O)C1OC1CC#N | true | CCCC1CC1C(C)(C)C | C1CO1 | 161.182 | 33.7348 | -0.33042 | 4 | 0 | 17 | 70.46 |
NC1=CSC(OCCO)=C1 | Nc1csc(OCCO)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 159.21 | 41.3122 | 0.7014 | 4 | 2 | 19 | 55.48 |
CC1=CC2=C(S1)C(=N)N=C2 | Cc1cc2c(s1)C(=N)N=C2 | false | CC1CC2CCC(C)C2C1 | N=C1N=Cc2ccsc21 | 150.206 | 43.4787 | 1.81439 | 2 | 1 | 16 | 36.21 |
CC1=C(O)N=CC(Cl)=C1N | Cc1c(O)ncc(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
NS(=O)(=O)N1CCCC1=C | C=C1CCCN1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1CCCN1 | 162.214 | 38.1872 | -0.2006 | 2 | 1 | 20 | 63.4 |
CC1=NC(=NN)C(Cl)=CO1 | Cc1nc(=NN)c(Cl)co1 | false | CCC1CC(C)CCC1C | N=c1ccocn1 | 159.576 | 36.0004 | 0.41082 | 4 | 1 | 16 | 64.41 |
CC1=C(OCCN)N=NS1 | Cc1snnc1OCCN | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 39.1954 | 0.18402 | 5 | 1 | 19 | 61.03 |
CC1CCNC(=S)NC1=N | CC1CCNC(=S)NC1=N | true | CC1CCCC(C)C(C)C1 | N=C1CCCNC(=S)N1 | 157.242 | 45.2441 | 0.46757 | 2 | 3 | 21 | 47.91 |
CCC1=NSN(NC)C1=O | CCc1nsn(NC)c1=O | false | CCC1CCC(CC)C1C | O=c1cns[nH]1 | 159.214 | 41.0367 | 0.0405 | 5 | 1 | 19 | 46.92 |
ClC1=CN=CC2=C1OC2=O | O=C1Oc2c(Cl)cncc21 | false | CC1CC2C(C)CCCC12 | O=C1Oc2ccncc21 | 155.54 | 34.2055 | 1.2676 | 3 | 0 | 12 | 39.19 |
ClC1=CN2CCCCC2=C1 | Clc1cc2n(c1)CCCC2 | false | CC1CC2CCCCC2C1 | c1cc2n(c1)CCCC2 | 155.628 | 42.38 | 2.4778 | 1 | 0 | 20 | 4.93 |
NCC1=C(CO)NSC1=N | N=c1s[nH]c(CO)c1CN | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 159.214 | 38.3386 | -0.49333 | 4 | 4 | 19 | 85.89 |
COC1=C2C=CSN2N=C1 | COc1cnn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsn2n1 | 154.194 | 39.621 | 1.4044 | 4 | 0 | 16 | 26.53 |
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 | 156.21 | 42.0651 | 0.6222 | 3 | 2 | 18 | 58.88 |
O=CCNC1CCS1(=O)=O | O=CCNC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
NC1=CSC2=C1CC=CO2 | Nc1csc2c1CC=CO2 | false | CC1CCC2CCCCC12 | C1=COc2sccc2C1 | 153.206 | 42.2034 | 1.7789 | 3 | 1 | 17 | 35.25 |
CCN=C1C=NSN1OC | CCN=c1cnsn1OC | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 159.214 | 38.712 | -0.0764 | 5 | 0 | 19 | 39.41 |
O=C1CC2NC(=S)NNC12 | O=C1CC2NC(=S)NNC12 | true | CC1CCC2C(C)CC2C1 | O=C1CC2NC(=S)NNC12 | 157.198 | 39.2051 | -1.3213 | 3 | 3 | 17 | 53.16 |
CC1=CSC=C1NC(N)=S | Cc1cscc1NC(N)=S | false | CC(C)CC1CCCC1C | c1ccsc1 | 172.278 | 49.4641 | 1.71202 | 2 | 2 | 18 | 38.05 |
CC1OC2=NSC(CO)=C12 | CC1Oc2nsc(CO)c21 | false | CCC1CCC2CC(C)C12 | c1snc2c1CO2 | 157.194 | 37.0798 | 1.0888 | 4 | 1 | 17 | 42.35 |
C#CC1=NSC2=C1CCO2 | C#Cc1nsc2c1CCO2 | false | CCC1CCC2CCCC12 | c1nsc2c1CCO2 | 151.19 | 39.248 | 1.0593 | 3 | 0 | 15 | 22.12 |
O=S1(=O)CCC(O1)=CC#C | C#CC=C1CCS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)O1 | 158.178 | 36.4048 | 0.2536 | 3 | 0 | 16 | 43.37 |
CNCCC1=NSC=C1O | CNCCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 41.4095 | 0.6106 | 4 | 2 | 20 | 45.15 |
CC(=O)C1=CSC(CO)=C1 | CC(=O)c1csc(CO)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.206 | 40.2463 | 1.443 | 3 | 1 | 18 | 37.3 |
CC=C1NS(=O)(=O)CC1C | CC=C1NS(=O)(=O)CC1C | true | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)N1 | 161.226 | 39.8435 | 0.4593 | 2 | 1 | 21 | 46.17 |
O=S1(=O)CCC(C1)C1CN1 | O=S1(=O)CCC(C2CN2)C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CCC(C2CN2)C1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 56.08 |
O=S1(=O)CC2=C(CCC2)N1 | O=S1(=O)CC2=C(CCC2)N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(CCC2)N1 | 159.21 | 37.7995 | 0.3574 | 2 | 1 | 19 | 46.17 |
CCCN1SC=NC1=NO | CCCn1scnc1=NO | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 159.214 | 37.7445 | 0.6445 | 5 | 1 | 19 | 50.41 |
CC(N)C1=NSC(C)=C1O | Cc1snc(C(C)N)c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 158.226 | 41.1182 | 1.17682 | 4 | 2 | 20 | 59.14 |
CC1=CSN(O)C1=NN=C | C=NN=c1c(C)csn1O | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 157.198 | 39.3425 | 0.61162 | 5 | 1 | 17 | 49.88 |
CN=CN=C1NC(C)=CS1 | CN=CN=c1[nH]c(C)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 155.226 | 43.3857 | 0.94342 | 2 | 1 | 19 | 40.51 |
CC(O)C1CCCS1(=O)=O | CC(O)C1CCCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
CC(C)CC1=C(Cl)C=CN1 | CC(C)Cc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 157.644 | 44.3447 | 2.8666 | 0 | 1 | 22 | 15.79 |
C1OC=CCC2=NSC=C12 | C1=COCc2csnc2C1 | false | C1CCC2CCCC2CC1 | C1=COCc2csnc2C1 | 153.206 | 39.747 | 1.7295 | 3 | 0 | 17 | 22.12 |
CS(=O)(=O)C1OCCC1=O | CS(=O)(=O)C1OCCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCOC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CC1N(O)C(=S)N(N)C1=C | C=C1C(C)N(O)C(=S)N1N | false | CC1C(C)C(C)C(C)C1C | C=C1CNC(=S)N1 | 159.214 | 40.8519 | 0.054 | 3 | 2 | 19 | 52.73 |
CC(=C)N1C=C(N)C(Cl)=C1 | C=C(C)n1cc(N)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 156.616 | 44.8584 | 2.2143 | 2 | 1 | 19 | 30.95 |
COC1=C(C)NC(S1)=NN | COc1sc(=NN)[nH]c1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.7091 | 0.16762 | 4 | 2 | 19 | 63.4 |
CC(=C)C1=CSN(N)C1=O | C=C(C)c1csn(N)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 156.21 | 43.4374 | 0.6567 | 4 | 1 | 18 | 48.02 |
NCC1=CC2=C(SC=N2)S1 | NCc1cc2ncsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2s1 | 170.262 | 45.3884 | 1.8165 | 4 | 1 | 16 | 38.91 |
CC(OC1=CSC=N1)C=O | CC(C=O)Oc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.194 | 38.268 | 1.1093 | 4 | 0 | 17 | 39.19 |
O=S1(=O)CC=CN1CC#C | C#CCN1C=CCS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.38 |
CN1N(CCNC1=S)C=O | CN1C(=S)NCCN1C=O | false | CCC1CCCC(C)C1C | S=C1NCCNN1 | 159.214 | 41.1337 | -0.8203 | 2 | 1 | 19 | 35.58 |
COCCCNS(N)(=O)=O | COCCCNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 168.218 | 37.6029 | -1.184 | 3 | 2 | 22 | 81.42 | |
CC1CS(=O)(=O)N1NC=O | CC1CS(=O)(=O)N1NC=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 164.186 | 34.2875 | -1.3187 | 3 | 1 | 18 | 66.48 |
CC1CC1S(=O)(=O)C1CC1 | CC1CC1S(=O)(=O)C1CC1 | true | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CC1)C1CC1 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
CC1=CC2=C(S1)C(N)CN2 | Cc1cc2c(s1)C(N)CN2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCN2 | 154.238 | 44.4741 | 1.48182 | 3 | 2 | 20 | 38.05 |
CC1CNNC(=S)N2CC12 | CC1CNNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | S=C1NNCCC2CN12 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.07 |
O=S1(=O)OCCC(O1)C#C | C#CC1CCOS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)OCCCO1 | 162.166 | 33.1948 | -0.3301 | 4 | 0 | 16 | 52.6 |
CCNC=CS(=O)(=O)C#N | CCNC=CS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 160.198 | 37.3495 | -0.03702 | 4 | 1 | 18 | 69.96 | |
CC1CCC2=C1C=C(C)S2 | Cc1cc2c(s1)CCC2C | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 152.262 | 45.792 | 3.10622 | 1 | 0 | 22 | 0 |
CN1C=CC2=C1NC(=O)S2 | Cn1ccc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2[nH]ccc2s1 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CC1COC1C1=CC=CS1 | CC1COC1c1cccs1 | false | CC1CCC1C1CCCC1 | c1csc(C2CCO2)c1 | 154.234 | 42.176 | 2.4555 | 2 | 0 | 20 | 9.23 |
OC(=O)S(=O)(=O)CC1CC1 | O=C(O)S(=O)(=O)CC1CC1 | false | CC(C)C(C)(C)CC1CC1 | C1CC1 | 164.182 | 34.5356 | 0.4892 | 3 | 1 | 18 | 71.44 |
ClC1=CNN2CCON=C12 | ClC1=CNN2CCON=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NOCCN2N1 | 159.576 | 37.1647 | 0.2305 | 4 | 1 | 16 | 36.86 |
CS(=O)(=O)C1=CCCC1O | CS(=O)(=O)C1=CCCC1O | true | CC1CCCC1C(C)(C)C | C1=CCCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC1NC2C1CCS2(=O)=O | CC1NC2C1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)CCC2CNC21 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
NC1=NC2=C(NCC2O)S1 | Nc1nc2c(s1)NCC2O | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)NCC2 | 157.198 | 39.9759 | 0.1842 | 5 | 3 | 17 | 71.17 |
CS(=O)(=O)CC(CO)C=C | C=CC(CO)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.226 | 40.4836 | -0.1745 | 3 | 1 | 22 | 54.37 | |
OC1=C2OCCCC2=CS1 | Oc1scc2c1OCCC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCCO2 | 156.206 | 39.7998 | 1.7787 | 3 | 1 | 18 | 29.46 |
OS(=O)(=O)C(=C)C(=C)C#N | C=C(C#N)C(=C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 159.166 | 35.4416 | 0.46768 | 3 | 1 | 15 | 78.16 | |
[O-][N+](=O)C1=C2COC2=NS1 | O=[N+]([O-])c1snc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CO2 | 158.138 | 33.1004 | 0.9437 | 5 | 0 | 12 | 65.26 |
NN1C(=C)OC(=C)S1(=O)=O | C=C1OC(=C)S(=O)(=O)N1N | false | CC1CC(C)C(C)(C)C1C | C=C1NS(=O)(=O)C(=C)O1 | 162.17 | 34.3112 | -0.5355 | 4 | 1 | 16 | 72.63 |
CNS(=O)(=O)C1(O)CNC1 | CNS(=O)(=O)C1(O)CNC1 | true | CCC(C)(C)C1(C)CCC1 | C1CNC1 | 166.202 | 35.799 | -2.1726 | 4 | 3 | 20 | 78.43 |
CC12CC1S(=O)(=O)NOC2 | CC12CONS(=O)(=O)C1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NOCC2CC21 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CC1CC(CN1)S(O)(=O)=O | CC1CC(S(=O)(=O)O)CN1 | false | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 66.4 |
CC12CN1C=NCS2(=O)=O | CC12CN1C=NCS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)CN=CN2CC21 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.51 |
N=C1SC(=NN1C=O)C#C | C#Cc1nn(C=O)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 153.166 | 36.0422 | -0.55633 | 5 | 1 | 13 | 58.74 |
COCC(N)C1=CSN=C1 | COCC(N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 158.226 | 40.9184 | 0.7893 | 4 | 1 | 20 | 48.14 |
CC(CS(O)(=O)=O)C(C)=O | CC(=O)C(C)CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 166.198 | 36.2606 | 0.0993 | 3 | 1 | 20 | 71.44 | |
CCC(=C)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(=C)CC | false | CCCC(C)(C)C(C)CC | 161.226 | 41.6835 | 0.973 | 2 | 1 | 21 | 46.17 | |
O=S1(=O)C2CC3C2CNC13 | O=S1(=O)C2CC3C2CNC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2CC3C2CNC31 | 159.21 | 36.0955 | -0.6512 | 3 | 1 | 19 | 46.17 |
CC1=NC2=CC(C)=NN2S1 | Cc1cc2nc(C)sn2n1 | false | CC1CC2CC(C)CC2C1 | c1cc2ncsn2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
OC=CC1=CN=CC=C1Cl | OC=Cc1cnccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 155.584 | 40.9098 | 2.2637 | 2 | 1 | 16 | 33.12 |
CNC1=CN(O)C(C)=C1Cl | CNc1cn(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.9102 | 1.72892 | 3 | 2 | 19 | 37.19 |
CC1=NC(N)=NC(C)=C1Cl | Cc1nc(N)nc(C)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1cncnc1 | 157.604 | 40.9284 | 1.32904 | 3 | 1 | 18 | 51.8 |
OC1=C(SN=N1)C#CC#C | C#CC#Cc1snnc1O | false | CCCCC1CCCC1C | c1csnn1 | 150.162 | 37.2848 | 0.2284 | 4 | 1 | 12 | 46.01 |
CNC(=S)NC(=C)C(C)=O | C=C(NC(=S)NC)C(C)=O | false | CCC(C)CC(C)C(C)C | 158.226 | 44.6144 | 0.183 | 2 | 2 | 20 | 41.13 | |
CN1NCC2NC2S1(=O)=O | CN1NCC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NNCC2NC21 | 163.202 | 35.3972 | -1.9359 | 4 | 2 | 19 | 71.35 |
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