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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1CCN2C(N)=CC(Cl)=C2C1 | CCN1CCn2c(N)cc(Cl)c2C1 | false | CCC1CCC2C(C)CC(C)C2C1 | c1cc2n(c1)CCNC2 | 199.685 | 54.8054 | 1.5592 | 3 | 1 | 27 | 34.19 |
CC1CNC(CO)(CC#C)S1(=O)=O | C#CCC1(CO)NCC(C)S1(=O)=O | false | CCCC1(CC)CCC(C)C1(C)C | O=S1(=O)CCNC1 | 203.263 | 49.6513 | -0.8952 | 4 | 2 | 26 | 66.4 |
CC(=C)C1(CCO1)C(O)S(C)(=O)=O | C=C(C)C1(C(O)S(C)(=O)=O)CCO1 | false | CC(C)C1(C(C)C(C)(C)C)CCC1 | C1COC1 | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 63.6 |
NS(=O)(=O)NNC1(CC#C)CNC1 | C#CCC1(NNS(N)(=O)=O)CNC1 | false | CCCC1(CCC(C)(C)C)CCC1 | C1CNC1 | 204.255 | 48.4293 | -2.3506 | 4 | 4 | 25 | 96.25 |
OC(=CC=CC1=C(Cl)C=CO1)C#C | C#CC(O)=CC=Cc1occc1Cl | false | CCC(C)CCCC1CCCC1C | c1ccoc1 | 194.617 | 52.2968 | 3.0213 | 2 | 1 | 20 | 33.37 |
CC=CC1(CNS1(=O)=O)N=C(C)N | CC=CC1(N=C(C)N)CNS1(=O)=O | false | CCCC1(CC(C)C)CCC1(C)C | O=S1(=O)CCN1 | 203.267 | 51.7639 | -0.4311 | 3 | 2 | 26 | 84.55 |
CC1C2NCC(=C(N)C12)S(C)(=O)=O | CC1C2NCC(S(C)(=O)=O)=C(N)C12 | false | CC1C2CCC(C(C)(C)C)C(C)C12 | C1=CC2CC2NC1 | 202.279 | 50.5019 | -0.561 | 4 | 2 | 27 | 72.19 |
CN1C=NC2=C(CS1(=O)=O)SC=C2 | CN1C=Nc2ccsc2CS1(=O)=O | false | CC1CCC2CCCC2CC1(C)C | O=S1(=O)Cc2sccc2N=CN1 | 216.287 | 52.8578 | 1.1831 | 4 | 0 | 21 | 49.74 |
CC1NC(C1N)C1=CNC(S1)=NO | CC1NC(c2c[nH]c(=NO)s2)C1N | false | CCC1CCC(C2CC(C)C2C)C1 | N=c1[nH]cc(C2CCN2)s1 | 200.267 | 49.3333 | -0.2738 | 5 | 4 | 25 | 86.43 |
N=CNC(=S)NC1CC2CC2C1=O | N=CNC(=S)NC1CC2CC2C1=O | true | CCCC(C)CC1CC2CC2C1C | O=C1CCC2CC12 | 197.263 | 52.6621 | 0.03507 | 3 | 3 | 24 | 64.98 |
O=C1SN(CCN2C=CC=N2)N=C1 | O=c1cnn(CCn2cccn2)s1 | false | CC1CCC(CCC2CCCC2)C1 | O=c1cnn(CCn2cccn2)s1 | 196.235 | 48.601 | 0.2015 | 6 | 0 | 21 | 52.71 |
CN1C=NN=CN(CCC#N)C1=S | CN1C=NN=CN(CCC#N)C1=S | true | CCCCC1CCCCC(C)C1C | S=C1NC=NN=CN1 | 195.251 | 54.281 | 0.40398 | 4 | 0 | 22 | 54.99 |
NC1C(C2=C(O)NC=C12)S(O)(=O)=O | NC1c2c[nH]c(O)c2C1S(=O)(=O)O | false | CC1CCC2C(C)C(C(C)(C)C)C12 | c1[nH]cc2c1CC2 | 204.207 | 43.6755 | -0.3374 | 4 | 4 | 21 | 116.41 |
CCC1NC(=O)OCC(=C)S1(=O)=O | C=C1COC(=O)NC(CC)S1(=O)=O | false | CCC1CC(C)CCC(C)C1(C)C | C=C1COC(=O)NCS1(=O)=O | 205.235 | 46.6225 | 0.3908 | 4 | 1 | 24 | 72.47 |
CN(C)C1=CS(=O)(=O)CN=CNC1 | CN(C)C1=CS(=O)(=O)CN=CNC1 | true | CC(C)C1CCCCCC(C)(C)C1 | O=S1(=O)C=CCNC=NC1 | 203.267 | 52.0515 | -0.6068 | 5 | 1 | 26 | 61.77 |
CNC(C)CN1NC(C)=C(Cl)C1=O | CNC(C)Cn1[nH]c(C)c(Cl)c1=O | false | CCC(C)CC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 203.673 | 53.3214 | 0.74612 | 3 | 2 | 27 | 49.82 |
NC1CNC1C1=CC2=NSC=C2O1 | NC1CNC1c1cc2nscc2o1 | false | CC1CCC1C1CC2CCCC2C1 | c1c(C2CCN2)oc2csnc12 | 195.247 | 50.6051 | 0.8609 | 5 | 2 | 22 | 64.08 |
NNC=C1NOCC2=C1C(N)=CS2 | NNC=C1NOCc2scc(N)c21 | false | CCCC1CCCC2CCC(C)C12 | C=C1NOCc2sccc21 | 198.251 | 51.9562 | 0.1268 | 6 | 4 | 23 | 85.33 |
N=C1NN2C(CC#C)C(=O)N=C2S1 | C#CCC1C(=O)N=C2SC(=N)NN21 | false | CCCC1C(C)CC2CC(C)CC21 | N=C1NN2CC(=O)N=C2S1 | 194.219 | 49.9724 | -0.23733 | 4 | 2 | 19 | 68.55 |
CC1C=CC=NN=CC2=CC=C1S2 | CC1C=CC=NN=Cc2ccc1s2 | false | CC1CCCCCCC2CCC1C2 | C1=CCc2ccc(s2)C=NN=C1 | 190.271 | 57.96 | 2.8261 | 3 | 0 | 23 | 24.72 |
CN1C=NC=C1C1=CN=CC(Cl)=C1 | Cn1cncc1-c1cncc(Cl)c1 | false | CC1CCCC(C2CCCC2C)C1 | c1cncc(-c2cnc[nH]2)c1 | 193.637 | 51.449 | 2.1355 | 3 | 0 | 21 | 30.71 |
CN(C)C1(CC2=CSN=C12)C(C)=C | C=C(C)C1(N(C)C)Cc2csnc21 | false | CC(C)C1(C(C)C)CC2CCCC21 | c1snc2c1CC2 | 194.303 | 55.997 | 2.0322 | 3 | 0 | 27 | 16.13 |
CC1CC1S(=O)(=O)C1=COC(O)=C1 | CC1CC1S(=O)(=O)c1coc(O)c1 | false | CC1CCC(C(C)(C)C2CC2C)C1 | O=S(=O)(c1ccoc1)C1CC1 | 202.231 | 45.1276 | 1.1673 | 4 | 1 | 23 | 67.51 |
CC(C=C)N1N=CN(C)N(C)C1=S | C=CC(C)N1N=CN(C)N(C)C1=S | false | CCC(C)C1CCC(C)C(C)C1C | S=C1NN=CNN1 | 198.295 | 58.114 | 0.8833 | 3 | 0 | 27 | 22.08 |
C=C1C2COC1S(=O)(=O)OC=CC2 | C=C1C2CC=COS(=O)(=O)C1OC2 | false | CC1C2CCCCC(C)(C)C1CC2 | C=C1C2CC=COS(=O)(=O)C1OC2 | 202.231 | 46.1318 | 0.7789 | 4 | 0 | 23 | 52.6 |
ON1C2CCC2CNS(=O)(=O)C1=N | N=C1N(O)C2CCC2CNS1(=O)=O | false | CC1C2CCC2CCC(C)(C)C1C | N=C1NC2CCC2CNS1(=O)=O | 205.239 | 44.7867 | -0.67603 | 4 | 3 | 24 | 93.49 |
CN(C(N)=S)C(=O)C1CC=CCN1 | CN(C(=O)C1CC=CCN1)C(N)=S | false | CC(C)C(C)C(C)C1CCCCC1 | C1=CCNCC1 | 199.279 | 55.1031 | -0.3935 | 3 | 2 | 26 | 58.36 |
CC(=N)NC1CCC1C1=CSN=N1 | CC(=N)NC1CCC1c1csnn1 | false | CC(C)CC1CCC1C1CCCC1 | c1snnc1C1CCC1 | 196.279 | 52.2084 | 1.37087 | 4 | 2 | 25 | 61.66 |
O=C1C=CSN1C1=CC2CC1C=C2 | O=c1ccsn1C1=CC2C=CC1C2 | false | CC1CCCC1C1CC2CCC1C2 | O=c1ccsn1C1=CC2C=CC1C2 | 191.255 | 53.589 | 1.9566 | 3 | 0 | 22 | 22 |
CC1CCC(=NO)S(=O)(=O)C(C)=C1 | CC1=CC(C)CCC(=NO)S1(=O)=O | false | CCC1CCC(C)CC(C)C1(C)C | N=C1CCCC=CS1(=O)=O | 203.263 | 50.2963 | 1.5226 | 4 | 1 | 26 | 66.73 |
O=S(=O)(CC#C)C12CCC(C1)NC2 | C#CCS(=O)(=O)C12CCC(C1)NC2 | false | CCCC(C)(C)C12CCC(CC1)C2 | C1CC2CC1CN2 | 199.275 | 50.9925 | -0.0711 | 3 | 1 | 26 | 46.17 |
CNCC1CC(C)(O1)C1=CSN=C1 | CNCC1CC(C)(c2cnsc2)O1 | false | CCCC1CC(C)(C2CCCC2)C1 | c1nscc1C1CCO1 | 198.291 | 52.8827 | 1.3666 | 4 | 1 | 27 | 34.15 |
O=CC1CN=C2CC=NN2S1(=O)=O | O=CC1CN=C2CC=NN2S1(=O)=O | true | CCC1CCC2CCCC2C1(C)C | O=S1(=O)CCN=C2CC=NN21 | 201.207 | 46.0218 | -1.0127 | 5 | 0 | 20 | 79.17 |
COCC(COC)NCS(N)(=O)=O | COCC(COC)NCS(N)(=O)=O | true | CCCC(CCC)CCC(C)(C)C | 212.271 | 48.6499 | -1.5166 | 5 | 2 | 29 | 90.65 | |
NC(=S)N1CC(O)C2C(O1)C2C#N | N#CC1C2ON(C(N)=S)CC(O)C12 | false | CCC1C2CC(C(C)C)CC(C)C12 | C1CC2CC2ON1 | 199.235 | 46.9642 | -1.02372 | 4 | 2 | 22 | 82.51 |
O=S(=O)(OCC=CC#CC#C)C#C | C#CC#CC=CCOS(=O)(=O)C#C | false | CCCCCCCCC(C)(C)CC | 194.211 | 49.4538 | 0.1163 | 3 | 0 | 19 | 43.37 | |
O=S1(=O)NC2C(OCCC22CC2)=C1 | O=S1(=O)C=C2OCCC3(CC3)C2N1 | false | CC1(C)CC2CCCC3(CC3)C2C1 | O=S1(=O)C=C2OCCC3(CC3)C2N1 | 201.247 | 46.1625 | 0.3299 | 3 | 1 | 24 | 55.4 |
NCC1=CCON(CC1)S(N)(=O)=O | NCC1=CCON(S(N)(=O)=O)CC1 | false | CCC1CCCC(C(C)(C)C)CC1 | C1=CCONCC1 | 207.255 | 47.5196 | -1.2877 | 4 | 2 | 26 | 98.65 |
O=S1(=O)C2OC1C(=C2)C1=CN=NS1 | O=S1(=O)C2C=C(c3cnns3)C1O2 | false | CC1(C)C2CC(C3CCCC3)C1C2 | O=S1(=O)C2C=C(c3cnns3)C1O2 | 216.243 | 45.4668 | 0.0323 | 6 | 0 | 17 | 69.15 |
CNC(=N)C1(CCN1)C1=CSN=C1 | CNC(=N)C1(c2cnsc2)CCN1 | false | CCC(C)C1(C2CCCC2)CCC1 | c1nscc1C1CCN1 | 196.279 | 53.1981 | 0.52837 | 4 | 3 | 25 | 60.8 |
NCC(=C)C1=C2CN(C=N)C2=CS1 | C=C(CN)c1scc2c1CN2C=N | false | CCC(C)C1CCC2C(CC)CC12 | c1scc2c1CN2 | 193.275 | 57.3741 | 1.64707 | 3 | 2 | 24 | 53.11 |
CC(O)(C1NCC=C1)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)(O)C1C=CCN1 | false | CCC(C)(C)C(C)(C)C1CCCC1 | C1=CCNC1 | 201.247 | 49.3073 | -0.7716 | 4 | 2 | 24 | 66.4 |
CC1NS(=O)(=O)CCCOC=C1C | CC1=COCCCS(=O)(=O)NC1C | false | CC1CCCCCC(C)(C)CC1C | O=S1(=O)CCCOC=CCN1 | 205.279 | 50.7105 | 0.6184 | 3 | 1 | 28 | 55.4 |
CCC1C(=C)C=NN=C1S(O)(=O)=O | C=C1C=NN=C(S(=O)(=O)O)C1CC | false | CCC1C(C)CCCC1C(C)(C)C | C=C1C=NN=CC1 | 202.235 | 50.3966 | 0.8545 | 4 | 1 | 23 | 79.09 |
COC=C1CC(O)S(=O)(=O)N1C=N | COC=C1CC(O)S(=O)(=O)N1C=N | true | CCCC1CC(C)C(C)(C)C1CC | C=C1CCS(=O)(=O)N1 | 206.223 | 45.2583 | -0.56483 | 5 | 2 | 23 | 90.69 |
CCC1=CC2=C(N=NS2)N1OC=O | CCc1cc2snnc2n1OC=O | false | CCCC1C(CC)CC2CCCC21 | c1cc2snnc2[nH]1 | 197.219 | 47.427 | 0.6402 | 6 | 0 | 20 | 57.01 |
CCC1C2CC(N)C(C2)NS1(=O)=O | CCC1C2CC(N)C(C2)NS1(=O)=O | true | CCC1C2CC(C)C(C2)CC1(C)C | O=S1(=O)CC2CCC(C2)N1 | 204.295 | 50.6219 | -0.1961 | 3 | 2 | 29 | 72.19 |
CNCC1=C2SC(C)=CN2C(C)=C1 | CNCc1cc(C)n2cc(C)sc12 | false | CCCC1CC(C)C2CC(C)CC12 | c1cc2sccn2c1 | 194.303 | 57.5117 | 2.33704 | 3 | 1 | 27 | 16.44 |
CC1C=C(C(N)=O)C2=C(N)SC=C12 | CC1C=C(C(N)=O)c2c1csc2N | false | CC(C)C1CC(C)C2CCC(C)C12 | C1=Cc2cscc2C1 | 194.259 | 54.3178 | 1.3161 | 3 | 2 | 23 | 69.11 |
COC1=C(CCC2CN2)NC(=O)S1 | COc1sc(=O)[nH]c1CCC1CN1 | false | CCC1CC(C)CC1CCC1CC1 | O=c1[nH]c(CCC2CN2)cs1 | 200.263 | 51.6034 | 0.3494 | 4 | 2 | 25 | 64.03 |
CC(CS(O)(=O)=O)N1C(C)C1CN | CC(CS(=O)(=O)O)N1C(C)C1CN | false | CCC1C(C)C1C(C)CC(C)(C)C | C1CN1 | 208.283 | 50.021 | -0.7059 | 4 | 2 | 29 | 83.4 |
NC(=S)NC1CC11CC(=O)C=NO1 | NC(=S)NC1CC12CC(=O)C=NO2 | false | CC(C)CC1CC12CCCC(C)C2 | O=C1C=NOC2(CC2)C1 | 199.235 | 50.2581 | -0.6941 | 4 | 2 | 22 | 76.71 |
CC1CON=C(OS1(=O)=O)N(C)N | CC1CON=C(N(C)N)OS1(=O)=O | false | CC(C)C1CCCC(C)C(C)(C)C1 | O=S1(=O)CCON=CO1 | 209.227 | 44.8042 | -1.172 | 7 | 1 | 24 | 94.22 |
CC1=C2CC3CCC3N2C(=S)NC1 | CC1=C2CC3CCC3N2C(=S)NC1 | true | CC1CCC(C)C2C1CC1CCC12 | S=C1NCC=C2CC3CCC3N12 | 194.303 | 56.2687 | 1.6328 | 1 | 1 | 27 | 15.27 |
CC1(C)C2OC2C(=NN)N1C(N)=S | CC1(C)C2OC2C(=NN)N1C(N)=S | true | CCC1C2CC2C(C)(C)C1C(C)C | N=C1NCC2OC12 | 200.267 | 52.9868 | -0.6362 | 4 | 2 | 25 | 80.17 |
NC(=CS(=O)(=O)C(O)C1CN1)C#N | N#CC(N)=CS(=O)(=O)C(O)C1CN1 | false | CCC(C)CC(C)(C)C(C)C1CC1 | C1CN1 | 203.223 | 44.6007 | -1.98492 | 6 | 3 | 22 | 126.12 |
CCC1=CC2=C(SC=N2)C(N)C1O | CCC1=Cc2ncsc2C(N)C1O | false | CCC1CC2CCCC2C(C)C1C | C1=Cc2ncsc2CC1 | 196.275 | 53.3172 | 1.3108 | 4 | 2 | 25 | 59.14 |
C(N1CC1)C1=NC=NC2=CSN=C12 | c1nc(CN2CC2)c2nscc2n1 | false | C1CC2CCCC2C(CC2CC2)C1 | c1nc(CN2CC2)c2nscc2n1 | 192.247 | 50.487 | 0.9019 | 5 | 0 | 21 | 41.68 |
CC(=CN)S(=O)(=O)C(C=O)C=NO | CC(=CN)S(=O)(=O)C(C=O)C=NO | true | CCCC(CC)C(C)(C)C(C)CC | 206.223 | 46.9947 | -0.7513 | 6 | 2 | 23 | 109.82 | |
C=C1C=COS(=O)(=O)C11CC(=O)C1 | C=C1C=COS(=O)(=O)C12CC(=O)C2 | false | CC1CC2(C1)C(C)CCCC2(C)C | C=C1C=COS(=O)(=O)C12CC(=O)C2 | 200.215 | 45.2568 | 0.518 | 4 | 0 | 21 | 60.44 |
C1OC1C1C2COC3=C(N=CS3)C12 | c1nc2c(s1)OCC1C2C1C1CO1 | false | C1CC2CCC3C(C4CC4)C3C2C1 | c1nc2c(s1)OCC1C2C1C1CO1 | 195.243 | 47.07 | 1.2639 | 4 | 0 | 22 | 34.65 |
CC(C=O)C(O)(C#C)C1=NSC=N1 | C#CC(O)(c1ncsn1)C(C)C=O | false | CCC(C)C(C)(CC)C1CCCC1 | c1ncsn1 | 196.231 | 47.8668 | 0.1939 | 5 | 1 | 21 | 63.08 |
CN1NC2=C(SC=C2CC1=N)C=N | CN1Nc2c(csc2C=N)CC1=N | false | CCC1CCC2CC(C)C(C)CC12 | N=C1Cc2cscc2NN1 | 194.263 | 55.0211 | 1.53784 | 4 | 3 | 23 | 62.97 |
C=CCS(=O)(=O)CC1CNN=CN1 | C=CCS(=O)(=O)CC1CNN=CN1 | true | CCCC(C)(C)CC1CCCCC1 | C1=NNCCN1 | 203.267 | 52.2692 | -0.9081 | 5 | 2 | 26 | 70.56 |
O=S1(=O)N=C2OC3=C(OCC3)C2=N1 | O=S1(=O)N=c2oc3c(c2=N1)OCC3 | false | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)N=c2oc3c(c2=N1)OCC3 | 200.175 | 39.1388 | -1.2879 | 4 | 0 | 17 | 81.23 |
CN1N(CC=CCO)C=C(Cl)C1=O | Cn1c(=O)c(Cl)cn1CC=CCO | false | CCCCCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 202.641 | 50.9088 | 0.3887 | 4 | 1 | 24 | 47.16 |
OCC1C2C1C(=N)NC1=NSC=C21 | N=C1Nc2nscc2C2C(CO)C12 | false | CCC1C2C(C)CC3CCCC3C12 | N=C1Nc2nscc2C2CC12 | 195.247 | 50.2702 | 0.86777 | 4 | 3 | 22 | 69 |
CN=CN=C1N(O)SC=C1C#CC | CC#Cc1csn(O)c1=NC=NC | false | CCCCC1C(C)CCC1CCC | N=c1ccs[nH]1 | 195.247 | 52.0245 | 0.7171 | 4 | 1 | 22 | 49.88 |
CC1OCC2OC(C1C#N)S2(=O)=O | CC1OCC2OC(C1C#N)S2(=O)=O | true | CCC1C(C)CCC2CC1C2(C)C | O=S1(=O)C2CCOCC1O2 | 203.219 | 42.0978 | -0.35792 | 5 | 0 | 22 | 76.39 |
CCN1CC1C1=NSC(=O)N1CC | CCN1CC1c1nsc(=O)n1CC | false | CCC1CC1C1CCC(C)C1CC | O=c1[nH]c(C2CN2)ns1 | 199.279 | 52.036 | 0.7013 | 5 | 0 | 26 | 37.9 |
CC12NC(=O)CC=C1CCS2(=O)=O | CC12NC(=O)CC=C1CCS2(=O)=O | true | CC1CCC2CCC(C)(C)C2(C)C1 | O=C1CC=C2CCS(=O)(=O)C2N1 | 201.247 | 47.6515 | -0.0326 | 3 | 1 | 24 | 63.24 |
CC(CNC(=S)N(C)O)CC=NN | CC(CC=NN)CNC(=S)N(C)O | false | CCCCC(C)CCC(C)C(C)C | 204.299 | 56.6106 | 0.1526 | 4 | 3 | 29 | 73.88 | |
CCC(NO)=NC1=CSC(O)=C1O | CCC(=Nc1csc(O)c1O)NO | false | CCC(CC)CC1CCC(C)C1C | c1ccsc1 | 202.235 | 49.9568 | 1.5781 | 5 | 4 | 23 | 85.08 |
CCCS(=O)(=O)OCC(C)(O)C#N | CCCS(=O)(=O)OCC(C)(O)C#N | true | CCCC(C)(C)CCC(C)(C)CC | 207.251 | 46.2666 | 0.01738 | 5 | 1 | 26 | 87.39 | |
CCC1NC2=C(SC(O)=C2N)C1O | CCC1Nc2c(sc(O)c2N)C1O | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2c(s1)CCN2 | 200.263 | 53.0577 | 1.2734 | 5 | 4 | 25 | 78.51 |
CC1=C2C(OCCC2=CNO)=CS1 | Cc1scc2c1C(=CNO)CCO2 | false | CCCC1CCCC2CCC(C)C12 | C=C1CCOc2cscc21 | 197.259 | 52.0672 | 2.15872 | 4 | 2 | 24 | 41.49 |
C=C1C=CC#CS(=O)(=O)CNC1=O | C=C1C=CC#CS(=O)(=O)CNC1=O | true | CC1CCCCC(C)(C)CCC1C | C=C1C=CC#CS(=O)(=O)CNC1=O | 197.215 | 47.9855 | -0.4382 | 3 | 1 | 20 | 63.24 |
CC#CC1CN2CC2S(=O)(=O)CO1 | CC#CC1CN2CC2S(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C2CC2C1 | O=S1(=O)COCCN2CC21 | 201.247 | 47.4708 | -0.5775 | 4 | 0 | 24 | 46.38 |
COCCC1=C(C=C)C(NN)=NS1 | C=Cc1c(NN)nsc1CCOC | false | CCCCC1CCC(CC)C1CC | c1cnsc1 | 199.279 | 55.5951 | 1.2606 | 5 | 2 | 26 | 60.17 |
CS(=O)(=O)C1=C2CCN2N(O)C1=O | CS(=O)(=O)c1c2n(n(O)c1=O)CC2 | false | CC1C(C)C(C(C)(C)C)C2CCC12 | O=c1cc2n([nH]1)CC2 | 204.207 | 42.6903 | -1.1533 | 6 | 1 | 21 | 81.3 |
CC(=C)COC1=CSC(S1)=NN=C | C=NN=c1scc(OCC(=C)C)s1 | false | CCCC1CCC(CCC(C)C)C1 | N=c1sccs1 | 214.315 | 57.617 | 2.2808 | 5 | 0 | 23 | 33.95 |
O=S1(=O)C2OC2C2CC1C1CCN21 | O=S1(=O)C2CC(C3OC31)N1CCC21 | false | CC1(C)C2CC(C3CCC32)C2CC21 | O=S1(=O)C2CC(C3OC31)N1CCC21 | 201.247 | 44.8848 | -0.6451 | 4 | 0 | 24 | 49.91 |
CC1=C(N=CS1(=O)=O)C(=O)NC=C | C=CNC(=O)C1=C(C)S(=O)(=O)C=N1 | false | CCCC(C)C1CCC(C)(C)C1C | O=S1(=O)C=CN=C1 | 200.219 | 48.4515 | -0.0657 | 4 | 1 | 21 | 75.6 |
C=CC1C=CCCOC(=O)S1(=O)=O | C=CC1C=CCCOC(=O)S1(=O)=O | true | CCC1CCCCCC(C)C1(C)C | O=C1OCCC=CCS1(=O)=O | 202.231 | 48.0098 | 1.0523 | 4 | 0 | 23 | 60.44 |
CC1OCCC11C(C)=COS1(=O)=O | CC1=COS(=O)(=O)C12CCOC2C | false | CC1CCCC12C(C)CCC2(C)C | O=S1(=O)OC=CC12CCOC2 | 204.247 | 46.5238 | 0.7978 | 4 | 0 | 25 | 52.6 |
CC1=C2NCC(=C)CCNC(S1)=N2 | C=C1CCNc2nc(c(C)s2)NC1 | false | CC1CCCC2CC(C)C(CC1)C2 | C=C1CCNc2nc(cs2)NC1 | 195.291 | 57.5874 | 2.23522 | 4 | 2 | 26 | 36.95 |
NN(C=N)C(=O)C1=CN=CC=C1Cl | N=CN(N)C(=O)c1cnccc1Cl | false | CCC(C)C(C)C1CCCCC1C | c1ccncc1 | 198.613 | 48.3876 | 0.65797 | 4 | 2 | 20 | 83.07 |
C=CC1(CO1)C1=CC(=O)N(S1)C=N | C=CC1(c2cc(=O)n(C=N)s2)CO1 | false | CCC1CC(C2(CC)CC2)CC1C | O=c1cc(C2CO2)s[nH]1 | 196.231 | 50.5877 | 0.77647 | 5 | 1 | 21 | 58.38 |
NC(=S)N1CC2C(N1)C1OC=CC21 | NC(=S)N1CC2C3C=COC3C2N1 | false | CC(C)C1CC2C3CCCC3C2C1 | C1=CC2C3CNNC3C2O1 | 197.263 | 51.4081 | -0.4227 | 3 | 2 | 24 | 50.52 |
ClC1=C(Cl)C(=N)C(OC=C)=NN=C1 | C=COc1nncc(Cl)c(Cl)c1=N | false | CCCC1CCCC(C)C(C)C1C | N=c1cccnnc1 | 218.043 | 48.7317 | 1.78517 | 4 | 1 | 18 | 58.86 |
COCC(C)NCC(O)S(N)(=O)=O | COCC(C)NCC(O)S(N)(=O)=O | true | CCCC(C)CCC(C)C(C)(C)C | 212.271 | 48.4547 | -1.7822 | 5 | 3 | 29 | 101.65 | |
CN=CN1NC(=S)NC2CC1C2=O | CN=CN1NC(=S)NC2CC1C2=O | true | CCCC1CC(C)CC2CC1C2C | O=C1C2CC1NC(=S)NN2 | 198.251 | 52.3244 | -0.9508 | 3 | 2 | 23 | 56.73 |
CC=CC1=NC(OCC2CO2)=CS1 | CC=Cc1nc(OCC2CO2)cs1 | false | CCCC1CCC(CCC2CC2)C1 | c1nc(OCC2CO2)cs1 | 197.259 | 52.057 | 1.9538 | 4 | 0 | 24 | 34.65 |
ON=C1NC=C(C2COC2)S1(=O)=O | O=S1(=O)C(C2COC2)=CNC1=NO | false | CCC1CCC(C2CCC2)C1(C)C | N=C1NC=C(C2COC2)S1(=O)=O | 204.207 | 43.669 | -0.7626 | 5 | 2 | 21 | 87.99 |
CCS(=O)(=O)CCN(C)C=NC=N | CCS(=O)(=O)CCN(C)C=NC=N | true | CCCCC(C)CCC(C)(C)CC | 205.283 | 54.2335 | -0.01173 | 3 | 1 | 28 | 73.59 | |
CC1=C(SN=C1)C(=C)C(O)C=NN | C=C(c1sncc1C)C(O)C=NN | false | CCCC(C)C(C)C1CCCC1C | c1cnsc1 | 197.263 | 54.5712 | 0.77012 | 5 | 2 | 24 | 71.5 |
CC1CC(O1)C(O)S(=O)(=O)C1CO1 | CC1CC(C(O)S(=O)(=O)C2CO2)O1 | false | CC1CC(C(C)C(C)(C)C2CC2)C1 | O=S(=O)(CC1CCO1)C1CO1 | 208.235 | 43.6186 | -0.7467 | 5 | 1 | 25 | 76.13 |
O=C1CC(CC#N)OC2=NSC=C12 | N#CCC1CC(=O)c2csnc2O1 | false | CCCC1CC(C)C2CCCC2C1 | O=C1CCOc2nscc21 | 194.215 | 45.7075 | 1.39058 | 5 | 0 | 19 | 62.98 |
C=C1CC2(CCC2)C2=C1C(=N)SN2 | C=C1CC2(CCC2)c2[nH]sc(=N)c21 | false | CC1CCC2C1C(C)CC21CCC1 | C=C1CC2(CCC2)c2[nH]sc(=N)c21 | 192.287 | 53.7044 | 2.39427 | 2 | 2 | 25 | 39.64 |
NC=C1C(O)C(=N)N(O)CS1(=O)=O | N=C1C(O)C(=CN)S(=O)(=O)CN1O | false | CCC1C(C)C(C)C(C)CC1(C)C | C=C1CC(=N)NCS1(=O)=O | 207.211 | 43.4162 | -1.79823 | 6 | 4 | 22 | 127.71 |
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