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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C(=C)NC(=S)N2C=COC=C12 | C=C1NC(=S)N2C=COC=C2C1O | false | CC1CC(C)C2CCCCC2C1C | C=C1CC2=COC=CN2C(=S)N1 | 196.231 | 51.0275 | 0.3939 | 3 | 2 | 21 | 44.73 |
C1C2CCOC=CC3=C(SN=N3)C12 | C1=Cc2nnsc2C2CC2CCO1 | false | C1CCC2CCCC2C2CC2CC1 | C1=Cc2nnsc2C2CC2CCO1 | 194.259 | 50.36 | 2.0326 | 4 | 0 | 23 | 35.01 |
CC1=C2C(=O)C3=C(C=CS3)C2=CO1 | Cc1occ2c1C(=O)c1sccc1-2 | false | CC1CCC2C3CCCC3C(C)C12 | O=C1c2cocc2-c2ccsc21 | 190.223 | 50.1905 | 2.86092 | 3 | 0 | 19 | 30.21 |
C=C1C=C2N(OS(=O)(=O)C2=C)C1=O | C=C1C=C2C(=C)S(=O)(=O)ON2C1=O | false | CC1CC2C(CC(C)(C)C2C)C1C | C=C1C=C2C(=C)S(=O)(=O)ON2C1=O | 199.187 | 43.2138 | 0.0574 | 4 | 0 | 18 | 63.68 |
COC(C#N)C1CC(=N)NC(=S)N1 | COC(C#N)C1CC(=N)NC(=S)N1 | true | CCC(CC)C1CC(C)CC(C)C1 | N=C1CCNC(=S)N1 | 198.251 | 51.4111 | -0.26135 | 4 | 3 | 23 | 80.93 |
ClC1=COC=C1C1CCOCCN1 | Clc1cocc1C1CCOCCN1 | false | CC1CCCC1C1CCCCCC1 | c1cc(C2CCOCCN2)co1 | 201.653 | 49.8977 | 1.984 | 3 | 1 | 25 | 34.4 |
CC1(CCC=C)CC2=CNSC2=N1 | C=CCCC1(C)CC2=CNSC2=N1 | false | CCCCC1(C)CC2CCCC2C1 | C1=C2CCN=C2SN1 | 194.303 | 58.6977 | 2.6488 | 3 | 1 | 27 | 24.39 |
CNC1=C2C=C(CN)ON2SC1=O | CNc1c(=O)sn2oc(CN)cc12 | false | CCC1CC2CC(C)C(CC)C2C1 | O=c1cc2ccon2s1 | 199.235 | 51.2481 | 0.4544 | 6 | 2 | 22 | 72.67 |
CC(=C)C(=O)CC1=CC(=CS1)C#N | C=C(C)C(=O)Cc1cc(C#N)cs1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1ccsc1 | 191.255 | 52.559 | 2.30748 | 3 | 0 | 22 | 40.86 |
COCCNN(C1CC1)S(C)(=O)=O | COCCNN(C1CC1)S(C)(=O)=O | true | CCCCCC(C1CC1)C(C)(C)C | C1CC1 | 208.283 | 49.5835 | -0.4386 | 4 | 1 | 29 | 58.64 |
CC1=C(C=CO1)C1=C(CO)SC=C1 | Cc1occc1-c1ccsc1CO | false | CCC1CCCC1C1CCCC1C | c1cc(-c2ccsc2)co1 | 194.255 | 52.6808 | 2.80882 | 3 | 1 | 23 | 33.37 |
CC1CC2(C(O)C2N1)N(N)C(N)=S | CC1CC2(N(N)C(N)=S)C(O)C2N1 | false | CC1CC2C(C)C2(C(C)C(C)C)C1 | C1CC2CC2N1 | 202.283 | 52.5523 | -1.7306 | 4 | 4 | 27 | 87.54 |
CC1C=CC(=O)C(=C)C2=CSN=C12 | C=C1C(=O)C=CC(C)c2nscc21 | false | CC1CCC(C)C2CCCC2C1C | C=C1C(=O)C=CCc2nscc21 | 191.255 | 53.71 | 2.3987 | 3 | 0 | 22 | 29.96 |
C1C2N1C1=COC=C1C1=C2C=CS1 | c1cc2c(s1)-c1cocc1N1CC21 | false | C1CC2C3CCCC3C3CC3C2C1 | c1cc2c(s1)-c1cocc1N1CC21 | 189.239 | 52.108 | 2.8828 | 3 | 0 | 20 | 16.15 |
CN(C)N=C(N)CC1CS(=O)(=O)C1 | CN(C)N=C(N)CC1CS(=O)(=O)C1 | true | CC(C)CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 205.283 | 52.0702 | -0.7451 | 4 | 1 | 28 | 75.76 |
CN1C=NC=C1C(O)C1=CSN=C1 | Cn1cncc1C(O)c1cnsc1 | false | CC1CCCC1C(C)C1CCCC1 | c1ncc(Cc2cnsc2)[nH]1 | 195.247 | 49.3838 | 0.9583 | 5 | 1 | 22 | 50.94 |
CC(C)N1CC2(CC2)CNNC1=S | CC(C)N1CC2(CC2)CNNC1=S | true | CC(C)C1CC2(CCCC1C)CC2 | S=C1NCC2(CC2)CNN1 | 199.323 | 57.2454 | 0.8697 | 2 | 2 | 30 | 27.3 |
O=C1C2CC2C2CNC=C2S1(=O)=O | O=C1C2CC2C2CNC=C2S1(=O)=O | true | CC1C2CC2C2CCCC2C1(C)C | O=C1C2CC2C2CNC=C2S1(=O)=O | 199.231 | 45.0995 | -0.3617 | 4 | 1 | 22 | 63.24 |
CCON(CC)C(=S)N(C)CC#C | C#CCN(C)C(=S)N(CC)OCC | false | CCCC(C)C(C)C(CC)CCC | 200.307 | 58.067 | 1.1097 | 2 | 0 | 29 | 15.71 | |
NCC(OCC1=NSC=C1)ON=C | C=NOC(CN)OCc1ccsn1 | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 201.251 | 50.3794 | 0.5767 | 6 | 1 | 24 | 69.73 |
CC1=C(NCC(N)C(N)=N)C=CS1 | Cc1sccc1NCC(N)C(=N)N | false | CC(C)C(C)CCC1CCCC1C | c1ccsc1 | 198.295 | 57.4352 | 0.73169 | 4 | 4 | 27 | 87.92 |
CC1=C2CC3=C(N=NS3)C2(O)CO1 | CC1=C2Cc3snnc3C2(O)CO1 | false | CC1CCC2(C)C1CC1CCCC12 | C1=C2Cc3snnc3C2CO1 | 196.231 | 46.1618 | 0.586 | 5 | 1 | 21 | 55.24 |
CCN(O)C(=S)NC1(CNC1)C#N | CCN(O)C(=S)NC1(C#N)CNC1 | false | CCC(C)C(C)CC1(CC)CCC1 | C1CNC1 | 200.267 | 51.1139 | -0.56242 | 4 | 3 | 25 | 71.32 |
O=S(=O)(ON=C(C#C)C#C)C1CN1 | C#CC(C#C)=NOS(=O)(=O)C1CN1 | false | CCC(CC)CCC(C)(C)C1CC1 | C1CN1 | 198.203 | 46.8965 | -1.1155 | 5 | 1 | 19 | 77.67 |
CC(O)C=COC1=NSC(C)=C1N | Cc1snc(OC=CC(C)O)c1N | false | CC(C)CCCC1CCC(C)C1C | c1cnsc1 | 200.263 | 52.7122 | 1.30702 | 5 | 2 | 25 | 68.37 |
NN1C2COC2C2=CN=CN2C1=S | NN1C(=S)n2cncc2C2OCC21 | false | CC1C(C)C2CCC2C2CCCC12 | S=C1NC2COC2c2cncn21 | 196.235 | 48.7304 | -0.3547 | 5 | 1 | 21 | 56.31 |
NC=NCC(O)C=CS(=O)(=O)C#C | C#CS(=O)(=O)C=CC(O)CN=CN | false | CCCCC(C)CCC(C)(C)CC | 202.235 | 50.446 | -1.1465 | 4 | 2 | 23 | 92.75 | |
CC1=NSC2=C1CC(CN)N2C=O | Cc1nsc2c1CC(CN)N2C=O | false | CCC1CC2C(C)CCC2C1CC | c1nsc2c1CCN2 | 197.263 | 51.9404 | 0.29772 | 4 | 1 | 24 | 59.22 |
CCOC1=C2N=COC2=CS1(=O)=O | CCOC1=c2ncoc2=CS1(=O)=O | false | CCCC1C2CCCC2CC1(C)C | O=S1(=O)C=c2ncoc2=C1 | 201.203 | 44.1718 | -1.0568 | 5 | 0 | 20 | 69.4 |
CC1=C(Cl)C=C(CN2CC2C#N)S1 | Cc1sc(CN2CC2C#N)cc1Cl | false | CCC1CC1CC1CC(C)C(C)C1 | c1csc(CN2CC2)c1 | 212.705 | 53.877 | 2.4177 | 3 | 0 | 22 | 26.8 |
NCC(=C)N=CNCC1=CC=NS1 | C=C(CN)N=CNCc1ccns1 | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 196.279 | 55.6401 | 0.7334 | 4 | 2 | 25 | 63.3 |
O=S1(=O)C2NCCC3C2OC13C#N | N#CC12OC3C1CCNC3S2(=O)=O | false | CCC12CC3C(CCCC31)C2(C)C | O=S1(=O)C2NCCC3C2OC31 | 200.219 | 42.0345 | -1.03092 | 5 | 1 | 21 | 79.19 |
O=S1(=O)CC23CCC2NCCC3O1 | O=S1(=O)CC23CCC2NCCC3O1 | true | CC1(C)CC2CCCC3CCC32C1 | O=S1(=O)CC23CCC2NCCC3O1 | 203.263 | 46.7345 | -0.1429 | 4 | 1 | 26 | 55.4 |
N=C1NC(=S)NNC2C(=O)CC=C12 | N=C1NC(=S)NNC2C(=O)CC=C12 | true | CC1CCC2C(C)CCC2C(C)C1 | N=C1NC(=S)NNC2C(=O)CC=C12 | 196.235 | 51.2268 | -0.78623 | 4 | 4 | 21 | 77.01 |
N=C1CCN(C=O)N1C(=S)N1CC1 | N=C1CCN(C=O)N1C(=S)N1CC1 | true | CCC1CCC(C)C1C(C)C1CC1 | N=C1CCNN1C(=S)N1CC1 | 198.251 | 51.1237 | -0.35673 | 3 | 1 | 23 | 50.41 |
CC1=CON2C(C#N)S(=O)(=O)N=C12 | CC1=CON2C1=NS(=O)(=O)C2C#N | false | CCC1C2CCC(C)C2CC1(C)C | O=S1(=O)CN2OC=CC2=N1 | 199.191 | 42.4368 | -0.27102 | 5 | 0 | 18 | 82.76 |
CCC(=CS(C)(=O)=O)N=C(N)C#C | C#CC(N)=NC(=CS(C)(=O)=O)CC | false | CCC(C)CC(CC)CC(C)(C)C | 200.263 | 53.6732 | 0.2728 | 3 | 1 | 25 | 72.52 | |
CC=C(C#CC(C)=O)C1=CN=NS1 | CC=C(C#CC(C)=O)c1cnns1 | false | CCC(CCC(C)C)C1CCCC1 | c1csnn1 | 192.243 | 52.017 | 1.5338 | 4 | 0 | 21 | 42.85 |
CONC1=CC=CC(C=CO)=C1Cl | CONc1cccc(C=CO)c1Cl | false | CCCC1CCCC(CCC)C1C | c1ccccc1 | 199.637 | 53.7465 | 2.842 | 3 | 2 | 23 | 41.49 |
CNC1C2COS(=O)(=O)C(C)C1O2 | CNC1C2COS(=O)(=O)C(C)C1O2 | true | CCC1C2CCC(C)(C)C(C)C1C2 | O=S1(=O)CC2CC(CO1)O2 | 207.251 | 45.8425 | -0.9097 | 5 | 1 | 26 | 64.63 |
CC12NC34COC1C3C2S(=O)(=O)C4 | CC12NC34COC1C3C2S(=O)(=O)C4 | true | CC1(C)CC23CCC4C2C1C4(C)C3 | O=S1(=O)CC23COC4C(N2)C1C43 | 201.247 | 45.0765 | -1.0873 | 4 | 1 | 24 | 55.4 |
OCC1C2N=C3C=C(CO)SN3C12 | OCC1=CC2=NC3C(CO)C3N2S1 | false | CCC1CC2CC3C(CC)C3C2C1 | C1=CC2=NC3CC3N2S1 | 198.247 | 50.1856 | -0.4022 | 5 | 2 | 23 | 56.06 |
COC(=C)C=CCC1=C(N)SC=N1 | C=C(C=CCc1ncsc1N)OC | false | CCC(C)CCCC1CCCC1C | c1cscn1 | 196.275 | 55.5194 | 1.9841 | 4 | 1 | 25 | 48.14 |
CC(C)N1C(=S)NOCC11CC1C | CC(C)N1C(=S)NOCC12CC2C | false | CC(C)C1C(C)CCCC12CC2C | S=C1NOCC2(CC2)N1 | 200.307 | 55.1727 | 1.2951 | 2 | 1 | 29 | 24.5 |
OC1C(O)C1C(=C)CC1=NN=NS1 | C=C(Cc1nnns1)C1C(O)C1O | false | CC(CC1CCCC1)C1C(C)C1C | C=C(Cc1nnns1)C1CC1 | 199.235 | 46.0516 | -0.6166 | 6 | 2 | 22 | 79.13 |
C=CS(=O)(=O)C1CN2N=CC=C2N1 | C=CS(=O)(=O)C1Cn2nccc2N1 | false | CCC(C)(C)C1CC2CCCC2C1 | c1cc2n(n1)CCN2 | 199.235 | 48.7545 | 0.193 | 5 | 1 | 22 | 63.99 |
CN(CS(=O)(=O)CO)C1=CNC=C1 | CN(CS(=O)(=O)CO)c1cc[nH]c1 | false | CCC(C)(C)CC(C)C1CCCC1 | c1cc[nH]c1 | 204.251 | 50.0683 | -0.227 | 4 | 2 | 25 | 73.4 |
CC1CCC2C1S(=O)(=O)C=C2CO | CC1CCC2C(CO)=CS(=O)(=O)C12 | false | CCC1CC(C)(C)C2C(C)CCC12 | O=S1(=O)C=CC2CCCC21 | 202.275 | 49.7646 | 0.7057 | 3 | 1 | 27 | 54.37 |
CNC1C2C=CCS(=O)(=O)N2C1=O | CNC1C(=O)N2C1C=CCS2(=O)=O | false | CCC1C(C)C2C1CCCC2(C)C | O=C1CC2C=CCS(=O)(=O)N12 | 202.235 | 46.4085 | -1.3152 | 4 | 1 | 23 | 66.48 |
CC1=CN=C(N)C(OS1(=O)=O)=CN | CC1=CN=C(N)C(=CN)OS1(=O)=O | false | CCC1CC(C)(C)C(C)CCC1C | C=C1C=NC=CS(=O)(=O)O1 | 203.223 | 47.6546 | -0.635 | 6 | 2 | 22 | 107.77 |
CCC1=C2SC(=CC2=NN1)C1CN1 | CCc1[nH]nc2cc(C3CN3)sc12 | false | CCC1CCC2CC(C3CC3)CC12 | c1c(C2CN2)sc2c[nH]nc12 | 193.275 | 54.0924 | 1.8311 | 3 | 2 | 24 | 50.62 |
CC1CC(C#C)S(=O)(=O)NN2CC12 | C#CC1CC(C)C2CN2NS1(=O)=O | false | CCC1CC(C)C2CC2CC1(C)C | O=S1(=O)CCCC2CN2N1 | 200.263 | 48.9515 | -0.4534 | 3 | 1 | 25 | 49.18 |
COC1=C(N=NC(=O)C=C1Cl)C#N | COc1c(Cl)cc(=O)nnc1C#N | false | CCC1CCC(C)CC(C)C1CC | O=c1ccccnn1 | 197.581 | 44.579 | 0.37048 | 5 | 0 | 17 | 75.87 |
C=C1ON2N=CSC2=NC=C1C=O | C=C1ON2N=CSC2=NC=C1C=O | true | CCC1CCC2CCCC2CC1C | C=C1C=CN=C2SC=NN2O1 | 195.203 | 49.729 | 0.8762 | 6 | 0 | 18 | 54.26 |
CC1(C)C=COC(CC#N)S1(=O)=O | CC1(C)C=COC(CC#N)S1(=O)=O | true | CCCC1CCCC(C)(C)C1(C)C | O=S1(=O)CC=COC1 | 201.247 | 47.2418 | 0.96348 | 4 | 0 | 24 | 67.16 |
CC1C(=C)CC2=C1N=C(S2)C=NN | C=C1Cc2sc(C=NN)nc2C1C | false | CCCC1CC2CC(C)C(C)C2C1 | C=C1Cc2ncsc2C1 | 193.275 | 55.1544 | 1.6515 | 4 | 1 | 24 | 51.27 |
CC1CCOC=C(C)C2=CSC=C12 | CC1=COCCC(C)c2cscc21 | false | CC1CCCCC(C)C2CCCC12 | C1=Cc2cscc2CCCO1 | 194.299 | 56.954 | 3.6327 | 2 | 0 | 27 | 9.23 |
COC=C(C=O)C1=CSN(C)C1=O | COC=C(C=O)c1csn(C)c1=O | false | CCCC(CC)C1CCC(C)C1C | O=c1ccs[nH]1 | 199.231 | 50.61 | 0.633 | 5 | 0 | 22 | 48.3 |
CC1CC(C)C1CC(N)S(N)(=O)=O | CC1CC(C)C1CC(N)S(N)(=O)=O | true | CC1CC(C)C1CC(C)C(C)(C)C | C1CCC1 | 206.311 | 52.1346 | 0.2419 | 3 | 2 | 31 | 86.18 |
CC1C(NN=C1C)C1=NOC(=O)S1 | CC1=NNC(c2noc(=O)s2)C1C | false | CC1CCC(C2CCC(C)C2C)C1 | O=c1onc(C2CC=NN2)s1 | 199.235 | 48.7997 | 0.7526 | 6 | 1 | 22 | 67.49 |
CC1=C(CO)C=CC(C)(C)S1(=O)=O | CC1=C(CO)C=CC(C)(C)S1(=O)=O | true | CCC1CCC(C)(C)C(C)(C)C1C | O=S1(=O)C=CC=CC1 | 202.275 | 51.9246 | 1.0159 | 3 | 1 | 27 | 54.37 |
CC1C(CN)S(=O)(=O)NC1=CCN | CC1C(=CCN)NS(=O)(=O)C1CN | false | CCCC1CC(C)(C)C(CC)C1C | C=C1CCS(=O)(=O)N1 | 205.283 | 51.1993 | -1.2746 | 4 | 3 | 28 | 98.21 |
CC1C2ONS(=O)(=O)C(C=O)=CC12 | CC1C2C=C(C=O)S(=O)(=O)NOC12 | false | CCC1CC2C(C)C2CCC1(C)C | O=S1(=O)C=CC2CC2ON1 | 203.219 | 43.7295 | -0.4317 | 4 | 1 | 22 | 72.47 |
N=C1NC2=CNC=C2S(=O)(=O)CO1 | N=C1Nc2c[nH]cc2S(=O)(=O)CO1 | false | CC1CCC(C)(C)C2CCCC2C1 | N=C1Nc2c[nH]cc2S(=O)(=O)CO1 | 201.207 | 45.2799 | 0.12277 | 4 | 3 | 20 | 95.04 |
CC1NC(=S)NCCOC(=C)C1C | C=C1OCCNC(=S)NC(C)C1C | false | CC1CCCCC(C)C(C)C(C)C1 | C=C1CCNC(=S)NCCO1 | 200.307 | 57.4544 | 1.019 | 2 | 2 | 29 | 33.29 |
OC1CCN2C=CC(Cl)=C2C1C#C | C#CC1c2c(Cl)ccn2CCC1O | false | CCC1C(C)CCC2CCC(C)C21 | c1cc2n(c1)CCCC2 | 195.649 | 51.6398 | 1.6229 | 2 | 1 | 23 | 25.16 |
ON=C(OC1CC1)C1=CSC(=O)N1 | O=c1[nH]c(C(=NO)OC2CC2)cs1 | false | CCC(CC1CC1)C1CCC(C)C1 | N=C(OC1CC1)c1csc(=O)[nH]1 | 200.219 | 47.3702 | 0.7512 | 5 | 2 | 21 | 74.68 |
CCCC=CNC(=S)NCC=NN | CCCC=CNC(=S)NCC=NN | true | CCCCCCC(C)CCCCC | 200.311 | 60.4638 | 0.7088 | 3 | 3 | 29 | 62.44 | |
CC1CNC23C(OS(=O)(=O)C2C)C13 | CC1CNC23C(OS(=O)(=O)C2C)C13 | true | CC1CCC23C(CC(C)(C)C2C)C13 | O=S1(=O)CC23NCCC2C3O1 | 203.263 | 46.6425 | -0.2886 | 4 | 1 | 26 | 55.4 |
CN=C1SN=C2CC(N)C(C)=CN12 | CN=c1snc2n1C=C(C)C(N)C2 | false | CCC1CCC2CC(C)C(C)CC12 | N=c1snc2n1C=CCC2 | 196.279 | 53.2174 | 0.2193 | 5 | 1 | 25 | 56.2 |
CC1CS(=O)(=O)C2COC(=C)CN12 | C=C1CN2C(C)CS(=O)(=O)C2CO1 | false | CC1CCC2C(C1)C(C)CC2(C)C | C=C1CN2CCS(=O)(=O)C2CO1 | 203.263 | 48.8348 | -0.0247 | 4 | 0 | 26 | 46.61 |
C=CC1N2CCC2C(C#C)S1(=O)=O | C#CC1C2CCN2C(C=C)S1(=O)=O | false | CCC1C2CCC2C(CC)C1(C)C | O=S1(=O)CC2CCN2C1 | 197.259 | 50.6368 | 0.003 | 3 | 0 | 24 | 37.38 |
COC1C(=COCS1(=O)=O)C(N)=N | COC1C(C(=N)N)=COCS1(=O)=O | false | CCC1C(C(C)C)CCCC1(C)C | O=S1(=O)CC=COC1 | 206.223 | 45.6659 | -0.81873 | 5 | 2 | 23 | 102.47 |
ON(C=N)C1=C(SC(O)=C1Cl)C#C | C#Cc1sc(O)c(Cl)c1N(O)C=N | false | CCC(C)C1C(CC)CC(C)C1C | c1ccsc1 | 216.649 | 51.978 | 1.89107 | 4 | 3 | 18 | 67.55 |
NC1=C2C=C(NCCCNC=N2)S1 | Nc1sc2cc1N=CNCCCN2 | false | CC1CC2CCCCCCCC1C2 | C1=Nc2csc(c2)NCCCN1 | 196.279 | 57.9928 | 1.3953 | 5 | 3 | 25 | 62.44 |
O=COC=CC1=NN2SC=CC2=N1 | O=COC=Cc1nc2ccsn2n1 | false | CCCCCC1CC2CCCC2C1 | c1nc2ccsn2n1 | 195.203 | 47.047 | 0.9345 | 6 | 0 | 18 | 56.49 |
CC1C(C)N(C)C1C1=C(O)SN=N1 | CC1C(C)N(C)C1c1nnsc1O | false | CC1CCCC1C1C(C)C(C)C1C | c1snnc1C1CCN1 | 199.279 | 50.7038 | 1.2548 | 5 | 1 | 26 | 49.25 |
CC=C1CC2OC2CN(C)S1(=O)=O | CC=C1CC2OC2CN(C)S1(=O)=O | true | CCC1CC2CC2CC(C)C1(C)C | C=C1CC2OC2CNS1(=O)=O | 203.263 | 48.5848 | 0.3229 | 3 | 0 | 26 | 49.91 |
C1C2N1C=NOCOC1=C2N=CS1 | C1=NOCOc2scnc2C2CN12 | false | C1CCC2CCCC2C2CC2CC1 | C1=NOCOc2scnc2C2CN12 | 197.219 | 46.633 | 0.8096 | 6 | 0 | 20 | 46.72 |
CC1(CCCCN(N)C(N)=S)CN1 | CC1(CCCCN(N)C(N)=S)CN1 | true | CC(C)C(C)CCCCC1(C)CC1 | C1CN1 | 202.327 | 57.9375 | -0.0621 | 3 | 3 | 31 | 77.22 |
CCC1=C(CC2COC2)C(Cl)=CS1 | CCc1scc(Cl)c1CC1COC1 | false | CCC1CCC(C)C1CC1CCC1 | c1cc(CC2COC2)cs1 | 216.733 | 56.72 | 3.1528 | 2 | 0 | 26 | 9.23 |
O=CN1CC2=C(CCCO2)S1(=O)=O | O=CN1CC2=C(CCCO2)S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)NCC2=C1CCCO2 | 203.219 | 43.9018 | -0.1898 | 4 | 0 | 22 | 63.68 |
CCN(CS(O)(=O)=O)N=CCC#C | C#CCC=NN(CC)CS(=O)(=O)O | false | CCCCCC(CC)CC(C)(C)C | 204.251 | 50.7376 | 0.1627 | 4 | 1 | 25 | 69.97 | |
CCONC(=N)NS(=O)(=O)CCO | CCONC(=N)NS(=O)(=O)CCO | true | CCCCC(C)CC(C)(C)CCC | 211.243 | 46.4967 | -1.62603 | 5 | 4 | 26 | 111.51 | |
CC(C)(O)C1=C(O)SC(NC=N)=N1 | CC(C)(O)c1nc(NC=N)sc1O | false | CCCC1CC(C)C(C(C)(C)C)C1 | c1cscn1 | 201.251 | 51.43 | 1.09507 | 5 | 4 | 24 | 89.23 |
COCC(C)C1=C2SN=NC2=NS1 | COCC(C)c1snc2nnsc12 | false | CCCC(C)C1CCC2CCCC21 | c1snc2nnsc12 | 215.303 | 53.378 | 1.8977 | 6 | 0 | 22 | 47.9 |
CNC1(CC#C)CS(=O)(=O)OC=C1 | C#CCC1(NC)C=COS(=O)(=O)C1 | false | CCCC1(CC)CCCC(C)(C)C1 | O=S1(=O)CCC=CO1 | 201.247 | 49.2525 | -0.1584 | 4 | 1 | 24 | 55.4 |
CN(O)C(=S)N1CC(CN)C2CC12 | CN(O)C(=S)N1CC(CN)C2CC21 | false | CCC1CC(C(C)C(C)C)C2CC12 | C1CC2CC2N1 | 201.295 | 53.2929 | -0.1287 | 3 | 2 | 28 | 52.73 |
CC(=C)N1C(=S)NN=CC11CCC1 | C=C(C)N1C(=S)NN=CC12CCC2 | false | CC(C)C1C(C)CCCC12CCC2 | S=C1NN=CC2(CCC2)N1 | 195.291 | 57.4607 | 1.6186 | 2 | 1 | 26 | 27.63 |
CC1(CC2CO2)CC2=CSC(=N)N12 | CC1(CC2CO2)Cc2csc(=N)n21 | false | CC1CCC2CC(C)(CC3CC3)C12 | N=c1scc2n1C(CC1CO1)C2 | 196.275 | 49.8727 | 1.08927 | 4 | 1 | 25 | 41.31 |
ClC1=CON=C1C=C1CNN=CO1 | Clc1conc1C=C1CNN=CO1 | false | CC1CCCC1CC1CCCCC1 | C1=NNCC(=Cc2ccon2)O1 | 199.597 | 47.0697 | 1.232 | 5 | 1 | 19 | 59.65 |
O=CC=CC#CCN1N=NSC1=O | O=CC=CC#CCn1nnsc1=O | false | CCCCCCCC1CCCC1C | O=c1[nH]nns1 | 195.203 | 47.149 | -0.5417 | 6 | 0 | 18 | 64.85 |
C=C(NC(=S)NNC1CCC1)C=O | C=C(C=O)NC(=S)NNC1CCC1 | false | CCC(C)CC(C)CCC1CCC1 | C1CCC1 | 199.279 | 54.8481 | 0.2202 | 3 | 3 | 26 | 53.16 |
CC(=C)C1=NC(NS(C)(=O)=O)=NO1 | C=C(C)c1nc(NS(C)(=O)=O)no1 | false | CC(C)C1CCC(CC(C)(C)C)C1 | c1ncon1 | 203.223 | 47.4725 | 0.4742 | 5 | 1 | 22 | 85.09 |
CN(C)C1=C(NC=O)SC(=N)N1C | CN(C)c1c(NC=O)sc(=N)n1C | false | CCCC1CC(C)C(C)C1C(C)C | N=c1[nH]ccs1 | 200.267 | 53.1584 | 0.20037 | 5 | 2 | 25 | 61.12 |
OC1CC1C1C=CS(=O)(=O)C2NC12 | O=S1(=O)C=CC(C2CC2O)C2NC21 | false | CC1CC1C1CCC(C)(C)C2CC12 | O=S1(=O)C=CC(C2CC2)C2NC21 | 201.247 | 46.3753 | -0.7766 | 4 | 2 | 24 | 76.31 |
S=C1NCCN1N=CC=CCC#N | N#CCC=CC=NN1CCNC1=S | false | CCCCCCCC1CCCC1C | S=C1NCCN1 | 194.263 | 55.1687 | 0.63218 | 3 | 1 | 23 | 51.42 |
N=C1COC=CC2=NC=C(ON1)S2 | N=C1COC=Cc2ncc(s2)ON1 | false | CC1CCCCC2CCC(CC1)C2 | N=C1COC=Cc2ncc(s2)ON1 | 197.219 | 48.5904 | 1.00467 | 5 | 2 | 20 | 67.23 |
ClC1=COC(=C1)C(CNC=O)C=O | O=CNCC(C=O)c1cc(Cl)co1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccoc1 | 201.609 | 46.5897 | 0.9615 | 3 | 1 | 21 | 59.31 |
CCC(O)C=C1CC2NC1S2(=O)=O | CCC(O)C=C1CC2NC1S2(=O)=O | true | CCC(C)CC1CC2CC1C2(C)C | C=C1CC2NC1S2(=O)=O | 203.263 | 48.6293 | -0.2424 | 4 | 2 | 26 | 66.4 |
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