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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NSC2=C1OC(=NN)C2CO | Cc1nsc2c1OC(=NN)C2CO | false | CCC1CC2C(C)CCC2C1CC | N=C1Cc2sncc2O1 | 199.235 | 48.9282 | 0.19202 | 6 | 2 | 22 | 80.73 |
CC(CCS(=O)(=O)ON=C)C(N)=O | C=NOS(=O)(=O)CCC(C)C(N)=O | false | CCCC(C)(C)CCC(C)C(C)C | 208.239 | 47.3962 | -0.5401 | 5 | 1 | 25 | 98.82 | |
C=CC1N=CN(CS1(=O)=O)NC=O | C=CC1N=CN(NC=O)CS1(=O)=O | false | CCCC1CCC(CC)C(C)(C)C1 | O=S1(=O)CN=CNC1 | 203.223 | 47.3025 | -1.1243 | 5 | 1 | 22 | 78.84 |
CC1=C(N=C2C=CSN12)C1(C)CN1 | Cc1c(C2(C)CN2)nc2ccsn12 | false | CC1C2CCCC2CC1C1(C)CC1 | c1cc2nc(C3CN3)cn2s1 | 193.275 | 53.1607 | 1.52262 | 4 | 1 | 24 | 39.24 |
OC1C2NC3=C(SC(=N3)N3CC3)C12 | OC1C2Nc3nc(N4CC4)sc3C12 | false | CC1C2CC3CC(C4CC4)CC3C12 | C1C2Nc3nc(N4CC4)sc3C12 | 195.247 | 50.4855 | 0.2153 | 5 | 2 | 22 | 48.16 |
CC(=N)N(O)C(=S)NC(=N)CC#C | C#CCC(=N)NC(=S)N(O)C(C)=N | false | CCCC(C)CC(C)C(C)C(C)C | 198.251 | 53.9366 | 0.54984 | 4 | 4 | 23 | 83.2 | |
CC12CC(CN)(C1)N1C(=N)SC=C21 | CC12CC(CN)(C1)n1c2csc1=N | false | CCC12CC(C)(C1)C1CCC(C)C12 | N=c1scc2n1C1CC2C1 | 195.291 | 51.7781 | 0.74817 | 4 | 2 | 26 | 54.8 |
CC1NCC1N1CCS(=O)(=O)C1=N | CC1NCC1N1CCS(=O)(=O)C1=N | true | CC1CCC1C1CCC(C)(C)C1C | N=C1N(C2CNC2)CCS1(=O)=O | 203.267 | 49.4722 | -0.98813 | 4 | 2 | 26 | 73.26 |
CC1(C)NN=COC1C1=CC=CS1 | CC1(C)NN=COC1c1cccs1 | false | CC1(C)CCCCC1C1CCCC1 | C1=NNCC(c2cccs2)O1 | 196.275 | 53.8517 | 2.1309 | 4 | 1 | 25 | 33.62 |
CC(N)C1CN1N1SC(C)=CC1=O | Cc1cc(=O)n(N2CC2C(C)N)s1 | false | CC1CC(C)C(C2CC2C(C)C)C1 | O=c1ccsn1N1CC1 | 199.279 | 53.8374 | -0.11438 | 5 | 1 | 26 | 51.03 |
NCC1=CC(CO1)C1=CNC(=O)S1 | NCC1=CC(c2c[nH]c(=O)s2)CO1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]cc(C2C=COC2)s1 | 198.247 | 50.7701 | 0.3928 | 4 | 2 | 23 | 68.11 |
O=S(=O)(C#N)C1CN1C1=CON=C1 | N#CS(=O)(=O)C1CN1c1cnoc1 | false | CCC(C)(C)C1CC1C1CCCC1 | c1nocc1N1CC1 | 199.191 | 42.1698 | -0.28342 | 6 | 0 | 18 | 86.97 |
CC1C2C(C#CC=C)N2NS1(=O)=O | C=CC#CC1C2C(C)S(=O)(=O)NN12 | false | CCCCC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CN2N1 | 198.247 | 48.9055 | -0.5349 | 3 | 1 | 23 | 49.18 |
CC=C1N(C)C(=S)NC(=O)C11CN1 | CC=C1N(C)C(=S)NC(=O)C12CN2 | false | CCC1C(C)C(C)CC(C)C12CC2 | C=C1NC(=S)NC(=O)C12CN2 | 197.263 | 52.9944 | -0.4213 | 3 | 2 | 24 | 54.28 |
C1CC11COCCC2=CC=C(O1)S2 | c1cc2sc1CCOCC1(CC1)O2 | false | C1CCC2(CC2)CC2CCC(C1)C2 | c1cc2sc1CCOCC1(CC1)O2 | 196.271 | 51.435 | 2.2322 | 3 | 0 | 25 | 18.46 |
NC1=CS(=O)(=O)NC1(CO)CC=O | NC1=CS(=O)(=O)NC1(CO)CC=O | true | CCCC1(CC)CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 206.223 | 44.8237 | -1.9604 | 5 | 3 | 23 | 109.49 |
CN=C1NN=CS(=O)(=O)C(=C)C1O | C=C1C(O)C(=NC)NN=CS1(=O)=O | false | CCC1CCCC(C)(C)C(C)C1C | C=C1CC(=N)NN=CS1(=O)=O | 203.223 | 49.0533 | -1.1494 | 5 | 2 | 22 | 91.12 |
O=C1CC23C=CC=C2OC1S3(=O)=O | O=C1CC23C=CC=C2OC1S3(=O)=O | true | CC1CC23CCCC2CC1C3(C)C | O=C1CC23C=CC=C2OC1S3(=O)=O | 198.199 | 43.3708 | -0.0772 | 4 | 0 | 19 | 60.44 |
NC1=NC2CC1S(=O)(=O)NCC2O | NC1=NC2CC1S(=O)(=O)NCC2O | true | CC1CCC(C)(C)C2CC1CC2C | O=S1(=O)NCCC2CC1C=N2 | 205.239 | 46.7447 | -2.2216 | 5 | 3 | 24 | 104.78 |
CC12CNS(=O)(=O)OCC1CCN2 | CC12CNS(=O)(=O)OCC1CCN2 | true | CC1(C)CCC2CCCC2(C)CC1 | O=S1(=O)NCC2NCCC2CO1 | 206.267 | 47.3892 | -0.7808 | 4 | 2 | 27 | 67.43 |
CC1C2C3C4CS(=O)(=O)C3(O)C4N12 | CC1C2C3C4CS(=O)(=O)C3(O)C4N12 | true | CC1C2C1C1C3CC(C)(C)C1(C)C32 | O=S1(=O)CC2C3C4CN4C2C31 | 201.247 | 44.5936 | -1.1957 | 4 | 1 | 24 | 57.38 |
O=S1(=O)CC2=COC3CC1N1C3C21 | O=S1(=O)CC2=COC3CC1N1C2C31 | false | CC1(C)CC2CCC3CC1C1C3C21 | O=S1(=O)CC2=COC3CC1N1C2C31 | 199.231 | 44.5628 | -0.5199 | 4 | 0 | 22 | 46.38 |
CCC(=N)C1=CN=CNC(=S)N1C | CCC(=N)C1=CN=CNC(=S)N1C | true | CCC(C)C1CCCCC(C)C1C | S=C1NC=CN=CN1 | 196.279 | 58.0894 | 1.10577 | 3 | 2 | 25 | 51.48 |
CON=C(CCN)CCS(N)(=O)=O | CON=C(CCN)CCS(N)(=O)=O | true | CCCC(CCC)CCC(C)(C)C | 209.271 | 50.7066 | -0.9838 | 5 | 2 | 28 | 107.77 | |
CCCC12CCOC1(C)CS2(=O)=O | CCCC12CCOC1(C)CS2(=O)=O | true | CCCC12CCCC1(C)CC2(C)C | O=S1(=O)CC2OCCC21 | 204.291 | 50.3998 | 1.1327 | 3 | 0 | 29 | 43.37 |
CCC1=CSN=C1CC(=C)OC=C | C=COC(=C)Cc1nscc1CC | false | CCCC(C)CC1CCCC1CC | c1cnsc1 | 195.287 | 55.618 | 2.9218 | 3 | 0 | 26 | 22.12 |
CC1C2CC(N)C(=C)C2N1C(N)=S | C=C1C(N)CC2C(C)N(C(N)=S)C12 | false | CC(C)C1C(C)C2CC(C)C(C)C21 | C=C1CCC2CNC12 | 197.307 | 57.0968 | 0.2061 | 2 | 2 | 28 | 55.28 |
CC1=C(N)N(OC1=O)S(=O)(=O)C#C | C#CS(=O)(=O)n1oc(=O)c(C)c1N | false | CCC(C)(C)C1CC(C)C(C)C1C | O=c1cc[nH]o1 | 202.191 | 45.2682 | -0.89948 | 6 | 1 | 19 | 95.3 |
CC(CN)C1=NSC(C)=C1CCO | Cc1snc(C(C)CN)c1CCO | false | CCCC1C(C)CCC1C(C)CC | c1cnsc1 | 200.307 | 55.1102 | 1.04852 | 4 | 2 | 29 | 59.14 |
CN1C2C(CO)C2CC(N)S1(=O)=O | CN1C2C(CO)C2CC(N)S1(=O)=O | true | CCC1C2CC(C)C(C)(C)C(C)C12 | O=S1(=O)CCC2CC2N1 | 206.267 | 47.129 | -1.4566 | 4 | 2 | 27 | 83.63 |
CC1=COC(CC2=C(O)C=CS2)O1 | CC1=COC(Cc2sccc2O)O1 | false | CC1CCC(CC2CCCC2C)C1 | C1=COC(Cc2cccs2)O1 | 198.243 | 49.4028 | 2.2304 | 4 | 1 | 23 | 38.69 |
CC1C2OC(CCC#N)C1S2(=O)=O | CC1C2OC(CCC#N)C1S2(=O)=O | true | CCCCC1CC2C(C)C1C2(C)C | O=S1(=O)C2COC1C2 | 201.247 | 45.3798 | 0.44818 | 4 | 0 | 24 | 67.16 |
NN=COC1C(=C)CC2=C1N=NS2 | C=C1Cc2snnc2C1OC=NN | false | CCCCC1C(C)CC2CCCC21 | C=C1Cc2nnsc2C1 | 196.235 | 49.2584 | 0.6101 | 6 | 1 | 21 | 73.39 |
CN1CC2(C1)NC(=S)NNCC2O | CN1CC2(C1)NC(=S)NNCC2O | true | CC1CCCC(C)C2(C1)CC(C)C2 | S=C1NNCCC2(CNC2)N1 | 202.283 | 53.1069 | -1.9862 | 4 | 4 | 27 | 59.56 |
CC1(CCN1)C1=C(Cl)C(=O)C=CO1 | CC1(c2occc(=O)c2Cl)CCN1 | false | CC1CCCC(C2(C)CCC2)C1C | O=c1ccoc(C2CCN2)c1 | 199.637 | 49.9597 | 1.5017 | 3 | 1 | 23 | 42.24 |
OCC=C(CNC(=S)NC=C)C=O | C=CNC(=S)NCC(C=O)=CCO | false | CCCC(C)CCC(CC)CCC | 200.263 | 55.1662 | -0.2884 | 3 | 3 | 25 | 61.36 | |
CC1COC2=C1SC(C#C)=C2C#N | C#Cc1sc2c(c1C#N)OCC2C | false | CCC1CC2C(C)CCC2C1CC | c1cc2c(s1)CCO2 | 189.239 | 50.879 | 2.09698 | 3 | 0 | 20 | 33.02 |
CC1CC(C#N)C2=CSC=C2C1C | CC1CC(C#N)c2cscc2C1C | false | CCC1CC(C)C(C)C2CCCC12 | c1scc2c1CCCC2 | 191.299 | 54.869 | 3.49858 | 2 | 0 | 26 | 23.79 |
CC1=NOC2=C(N1)SC(O)=C2CN | CC1=NOc2c(sc(O)c2CN)N1 | false | CCC1C(C)CC2CC(C)CCC21 | C1=NOc2ccsc2N1 | 199.235 | 51.2349 | 1.0501 | 6 | 3 | 22 | 79.87 |
CC(N)CC1CC(O1)C1=NN=NS1 | CC(N)CC1CC(c2nnns2)O1 | false | CC(C)CC1CC(C2CCCC2)C1 | C1CC(c2nnns2)O1 | 200.267 | 48.2014 | 0.5004 | 6 | 1 | 25 | 73.92 |
O=CNCC1COC2=C(O1)C=CS2 | O=CNCC1COc2sccc2O1 | false | CCCCC1CCC2CCCC2C1 | c1cc2c(s1)OCCO2 | 199.231 | 48.2967 | 0.6339 | 4 | 1 | 22 | 47.56 |
CC1=C(CC=NNC2CC2)SC=N1 | Cc1ncsc1CC=NNC1CC1 | false | CC1CCCC1CCCCC1CC1 | C(Cc1cncs1)=NNC1CC1 | 195.291 | 55.2047 | 1.73182 | 4 | 1 | 26 | 37.28 |
CC1=NC(=CS1)N1CCCC1C=O | Cc1nc(N2CCCC2C=O)cs1 | false | CCC1CCCC1C1CCC(C)C1 | c1nc(N2CCCC2)cs1 | 196.275 | 53.283 | 1.61922 | 4 | 0 | 25 | 33.2 |
C=C1N(NC2=C1SC(C=O)=N2)C=N | C=C1c2sc(C=O)nc2NN1C=N | false | CCC1CC2CC(CC)C(C)C2C1 | C=C1NNc2ncsc21 | 194.219 | 50.7809 | 1.17587 | 5 | 2 | 19 | 69.08 |
NNC(=N)NS(=O)(=O)C#CC1CC1 | N=C(NN)NS(=O)(=O)C#CC1CC1 | false | CCC(C)CC(C)(C)CCC1CC1 | C1CC1 | 202.239 | 47.6053 | -1.32523 | 4 | 4 | 23 | 108.07 |
CC(O)(CCN)C1NC2=CSC=C12 | CC(O)(CCN)C1Nc2cscc21 | false | CCCC(C)(C)C1CC2CCCC21 | c1scc2c1CN2 | 198.291 | 54.9779 | 1.3145 | 4 | 3 | 27 | 58.28 |
CC1OC2CNC(C12)C1=NN=NS1 | CC1OC2CNC(c3nnns3)C12 | false | CC1CC2CCC(C3CCCC3)C12 | C1NC(c2nnns2)C2COC12 | 198.251 | 46.2727 | -0.0191 | 6 | 1 | 23 | 59.93 |
NC(=S)NN1CC11CNC(=O)C1=C | C=C1C(=O)NCC12CN2NC(N)=S | false | CC(C)CC1CC12CCC(C)C2C | C=C1C(=O)NCC12CN2 | 198.251 | 51.5078 | -1.525 | 3 | 3 | 23 | 70.16 |
CN=C1NNC(=S)N2C(C)C2C=C1 | CN=C1C=CC2C(C)N2C(=S)NN1 | false | CCC1CCC(C)C2C(C)C2CC1 | N=C1C=CC2CN2C(=S)NN1 | 196.279 | 56.4574 | 0.0363 | 2 | 2 | 25 | 39.43 |
ClC1=C(NC2CCCCC2)SC=C1 | Clc1ccsc1NC1CCCCC1 | false | CC1CCCC1CC1CCCCC1 | c1csc(NC2CCCCC2)c1 | 215.749 | 59.8247 | 4.1461 | 2 | 1 | 27 | 12.03 |
CCOCC(=C)COS(=O)(=O)CO | C=C(COCC)COS(=O)(=O)CO | false | CCCCC(C)CCC(C)(C)CC | 210.251 | 47.5906 | -0.1247 | 5 | 1 | 27 | 72.83 | |
N#CC1=CC=CCCC2=NN=C1S2 | N#CC1=CC=CCCc2nnc1s2 | false | CCC1CCCCCC2CCC1C2 | C1=CCCc2nnc(s2)C=C1 | 189.243 | 50.96 | 1.94748 | 4 | 0 | 20 | 49.57 |
NC(=O)C1CC(=C)CS(=O)(=O)C=C1 | C=C1CC(C(N)=O)C=CS(=O)(=O)C1 | false | CC1CC(C(C)C)CCC(C)(C)C1 | C=C1CCC=CS(=O)(=O)C1 | 201.247 | 49.3682 | -0.0237 | 3 | 1 | 24 | 77.23 |
CN1OC2=COC(O)=C2CNC1=S | CN1Oc2coc(O)c2CNC1=S | false | CC1CCC2C(C)CCC2CC1C | S=C1NCc2cocc2ON1 | 200.219 | 48.2015 | 0.5989 | 4 | 2 | 21 | 57.87 |
NN=C1C2OC2C2NC(=S)NC=C12 | NN=C1C2=CNC(=S)NC2C2OC12 | false | CCC1C2CCC(C)CC2C2CC12 | N=C1C2=CNC(=S)NC2C2OC12 | 196.235 | 51.0238 | -1.1877 | 4 | 3 | 21 | 74.97 |
CCNC1CNN=CNCS1(=O)=O | CCNC1CNN=CNCS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)CCNN=CNC1 | 206.271 | 50.8819 | -1.5696 | 6 | 3 | 27 | 82.59 |
CC=CN1SC2=C(SC(C)=C2)C1=O | CC=Cn1sc2cc(C)sc2c1=O | false | CCCC1CC2CC(C)CC2C1C | O=c1[nH]sc2ccsc12 | 211.311 | 59.703 | 2.92352 | 4 | 0 | 22 | 22 |
CCN1N=C(CC2CC12)NC(N)=S | CCN1N=C(NC(N)=S)CC2CC21 | false | CCC1CC(CC(C)C)CC2CC12 | C1=NNC2CC2C1 | 198.295 | 56.2481 | 0.2472 | 3 | 2 | 27 | 53.65 |
CC1=CC2C(C1)CNC1=CSC=C21 | CC1=CC2c3cscc3NCC2C1 | false | CC1CC2CCC3CCCC3C2C1 | C1=CC2c3cscc3NCC2C1 | 191.299 | 57.4137 | 3.2234 | 2 | 1 | 26 | 12.03 |
ONS(=O)(=O)C1CCON=C1C=C | C=CC1=NOCCC1S(=O)(=O)NO | false | CCC1CCCCC1C(C)(C)CC | C1=NOCCC1 | 206.223 | 45.831 | -0.3741 | 5 | 2 | 23 | 87.99 |
CC1(COC2=C(O1)C=NS2)ON=C | C=NOC1(C)COc2sncc2O1 | false | CCCC1(C)CCC2CCCC2C1 | c1nsc2c1OCCO2 | 200.219 | 47.276 | 1.2627 | 6 | 0 | 21 | 52.94 |
CC1CC2CC(CS2(=O)=O)C(=C)O1 | C=C1OC(C)CC2CC1CS2(=O)=O | false | CC1CC(C)C2CC(C1)C(C)(C)C2 | C=C1OCCC2CC1CS2(=O)=O | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
CCCC12C3NC3C(N1C)S2(=O)=O | CCCC12C3NC3C(N1C)S2(=O)=O | true | CCCC12C(C)C(C3CC31)C2(C)C | O=S1(=O)C2NC1C1NC12 | 202.279 | 48.8215 | -0.4769 | 4 | 1 | 27 | 59.32 |
CCN1CS(=O)(=O)OC(C)C1C#N | CCN1CS(=O)(=O)OC(C)C1C#N | true | CCC1CC(C)(C)CC(C)C1CC | O=S1(=O)CNCCO1 | 204.251 | 46.1148 | -0.09352 | 5 | 0 | 25 | 70.4 |
OC(=O)C1N2CC(C2)C2=C1N=CS2 | O=C(O)C1c2ncsc2C2CN1C2 | false | CC(C)C1C2CC(C2)C2CCCC21 | c1nc2c(s1)C1CN(C2)C1 | 196.231 | 46.8048 | 0.6816 | 4 | 1 | 21 | 53.43 |
CS(=O)(=O)NC(=CC=C)C(O)C=C | C=CC=C(NS(C)(=O)=O)C(O)C=C | false | CCCC(CC(C)(C)C)C(C)CC | 203.263 | 52.4633 | 0.1524 | 3 | 2 | 26 | 66.4 | |
NN=CC(=C)CNC1=C(O)SN=C1 | C=C(C=NN)CNc1cnsc1O | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 198.251 | 54.0879 | 0.7613 | 6 | 3 | 23 | 83.53 |
CN(C)C(=N)C1CC2=C(O)SN=C12 | CN(C)C(=N)C1Cc2c1nsc2O | false | CC(C)C(C)C1CC2C(C)CCC21 | c1snc2c1CC2 | 197.263 | 51.6375 | 1.02727 | 4 | 2 | 24 | 60.21 |
CCCN=C1NC(=NS1)C1(O)CC1 | CCCN=c1[nH]c(C2(O)CC2)ns1 | false | CCCCC1CCC(C2(C)CC2)C1 | N=c1[nH]c(C2CC2)ns1 | 199.279 | 50.3165 | 0.7633 | 4 | 2 | 26 | 61.27 |
NC1=C(C=C)N(OC=C)SC1=NO | C=COn1sc(=NO)c(N)c1C=C | false | CCCC1CC(CC)C(C)C1CC | N=c1cc[nH]s1 | 199.235 | 50.9389 | 0.6368 | 6 | 2 | 22 | 72.77 |
CC1CC1CON1C(=O)SC=C1C | Cc1csc(=O)n1OCC1CC1C | false | CC1CC1CCC1C(C)CCC1C | O=c1sccn1OCC1CC1 | 199.275 | 52.034 | 1.30282 | 4 | 0 | 26 | 31.23 |
NC(CO)CC=C1CNS(=O)(=O)C1 | NC(CO)CC=C1CNS(=O)(=O)C1 | true | CCC(C)CCC1CCC(C)(C)C1 | C=C1CNS(=O)(=O)C1 | 206.267 | 49.5507 | -1.4445 | 4 | 3 | 27 | 92.42 |
CC1=CC(=O)CCNS(=O)(=O)N1O | CC1=CC(=O)CCNS(=O)(=O)N1O | true | CC1CCCC(C)(C)C(C)C(C)C1 | O=C1C=CNS(=O)(=O)NCC1 | 206.223 | 43.929 | -0.6114 | 4 | 2 | 23 | 86.71 |
NC1CN(NC2=C1C(Cl)=CS2)C=N | N=CN1CC(N)c2c(Cl)csc2N1 | false | CCC1CC(C)C2C(C)CCC2C1 | c1cc2c(s1)NNCC2 | 216.697 | 55.3698 | 1.65087 | 4 | 3 | 22 | 65.14 |
C=CC1(CC2=NSN=N2)C=CC=C1 | C=CC1(Cc2nnsn2)C=CC=C1 | false | CCC1(CC2CCCC2)CCCC1 | C1=CC(Cc2nnsn2)C=C1 | 191.259 | 52.318 | 1.774 | 4 | 0 | 22 | 38.67 |
O=CC1CC1C1=CC2=C(O1)N=NS2 | O=CC1CC1c1cc2snnc2o1 | false | CCC1CC1C1CC2CCCC2C1 | c1c(C2CC2)oc2nnsc12 | 194.215 | 46.593 | 1.5867 | 5 | 0 | 19 | 55.99 |
CC1NC2=C(NC=C12)C1=NC=NS1 | CC1Nc2c1c[nH]c2-c1ncns1 | false | CC1CC2C1CCC2C1CCCC1 | c1nsc(-c2[nH]cc3c2NC3)n1 | 192.247 | 51.7334 | 2.0197 | 4 | 2 | 21 | 53.6 |
CS(=O)(=O)NC1=CN2C(=O)CC2=N1 | CS(=O)(=O)Nc1cn2c(n1)CC2=O | false | CC1CC2CC(CC(C)(C)C)CC12 | O=C1Cc2nccn21 | 201.207 | 45.024 | -0.5491 | 5 | 1 | 20 | 81.06 |
CC(C)=C1C(C=O)=CC2=C1SC=N2 | CC(C)=C1C(C=O)=Cc2ncsc21 | false | CCC1CC2CCCC2C1C(C)C | C=C1C=Cc2ncsc21 | 191.255 | 54.423 | 2.5324 | 3 | 0 | 22 | 29.96 |
CN1C=C2CNCCC2(N)S1(=O)=O | CN1C=C2CNCCC2(N)S1(=O)=O | true | CC1CC2CCCCC2(C)C1(C)C | O=S1(=O)NC=C2CNCCC21 | 203.267 | 49.1709 | -1.2062 | 4 | 2 | 26 | 75.43 |
OC1=CC2=C(SN=C2)C11CCOC1 | OC1=Cc2cnsc2C12CCOC2 | false | CC1CC2CCCC2C12CCCC2 | C1=CC2(CCOC2)c2sncc21 | 195.243 | 49.8338 | 1.7137 | 4 | 1 | 22 | 42.35 |
CCC1(CC(CO)O1)C1=NSN=N1 | CCC1(c2nnsn2)CC(CO)O1 | false | CCC1CC(CC)(C2CCCC2)C1 | C1CC(c2nnsn2)O1 | 201.251 | 46.2488 | 0.3196 | 6 | 1 | 24 | 68.13 |
CC(N)C1=CC=C2N1C=CC=C2Cl | CC(N)c1ccc2c(Cl)cccn12 | false | CC(C)C1CCC2C(C)CCCC12 | c1ccn2cccc2c1 | 194.665 | 55.0094 | 2.6124 | 2 | 1 | 24 | 30.43 |
NN1CC(CCCONC1=S)C=C | C=CC1CCCONC(=S)N(N)C1 | false | CCC1CCCCCC(C)C(C)C1 | S=C1NCCCCCON1 | 201.295 | 55.5001 | 0.5642 | 3 | 2 | 28 | 50.52 |
CCOC1=CC(Cl)=C(OC)N1C=O | CCOc1cc(Cl)c(OC)n1C=O | false | CCCC1CC(C)C(CC)C1CC | c1cc[nH]c1 | 203.625 | 49.3115 | 1.5871 | 4 | 0 | 23 | 40.46 |
COC=CC=C(CS(N)(=O)=O)C#N | COC=CC=C(C#N)CS(N)(=O)=O | false | CCCCCC(CC)CC(C)(C)C | 202.235 | 47.8192 | -0.11502 | 4 | 1 | 23 | 93.18 | |
CC1=C2N=CN=C2C(=O)NC=C1Cl | Cc1c(Cl)c[nH]c(=O)c2ncnc1-2 | false | CC1CCC(C)C2CCCC2C1C | O=c1[nH]cccc2ncnc1-2 | 195.609 | 49.0217 | 1.23152 | 3 | 1 | 19 | 58.64 |
OC1=CSC2=C1OC1=C2CC(=O)N1 | O=C1Cc2c(oc3c(O)csc23)N1 | false | CC1CC2CC3C(C)CCC3C2C1 | O=C1Cc2c(oc3ccsc23)N1 | 195.199 | 48.0895 | 1.6945 | 4 | 2 | 18 | 62.47 |
CC1=NC(=CS1)C1C=NOC1CO | Cc1nc(C2C=NOC2CO)cs1 | false | CCC1CCCC1C1CCC(C)C1 | C1=NOCC1c1cscn1 | 198.247 | 50.0428 | 0.91202 | 5 | 1 | 23 | 54.71 |
O=CNC=NN1CC2=CSC=C2C1 | O=CNC=NN1Cc2cscc2C1 | false | CCCCCC1CC2CCCC2C1 | c1scc2c1CNC2 | 195.247 | 51.2577 | 0.753 | 4 | 1 | 22 | 44.7 |
CC(=O)N1CC(=N)NC=CNC1=S | CC(=O)N1CC(=N)NC=CNC1=S | true | CC1CCCCC(C)C(C(C)C)C1 | N=C1CNC(=S)NC=CN1 | 198.251 | 53.1231 | -0.23893 | 3 | 3 | 23 | 68.22 |
CC1C2CC3CCC(N13)S(=O)(=O)C2 | CC1C2CC3CCC(N31)S(=O)(=O)C2 | false | CC1C2CC3CCC(C31)C(C)(C)C2 | O=S1(=O)CC2CC3CCC1N3C2 | 201.291 | 50.0048 | 0.6137 | 3 | 0 | 28 | 37.38 |
ON=CC(=O)C1=C(C=C)C(=O)NS1 | C=Cc1c(C(=O)C=NO)s[nH]c1=O | false | CCCC(C)C1CCC(C)C1CC | O=c1ccs[nH]1 | 198.203 | 49.6397 | 0.7221 | 5 | 2 | 19 | 82.52 |
C1NC2=C(SC=C2)N2C=NCC=C12 | C1=NCC=C2CNc3ccsc3N12 | false | C1CCC2C(C1)CCC1CCCC12 | C1=NCC=C2CNc3ccsc3N12 | 191.259 | 56.7297 | 1.9058 | 4 | 1 | 22 | 27.63 |
ON1C(=O)S(=O)(=O)CNN=C1C#C | C#CC1=NNCS(=O)(=O)C(=O)N1O | false | CCC1CCCC(C)(C)C(C)C1C | O=C1NC=NNCS1(=O)=O | 203.179 | 42.212 | -1.2802 | 6 | 2 | 18 | 99.07 |
CC1=NC2=NC3=C(SN=C3)C=C2O1 | Cc1nc2nc3cnsc3cc2o1 | false | CC1CC2CC3CCCC3CC2C1 | c1nc2nc3cnsc3cc2o1 | 191.215 | 49.719 | 2.14092 | 5 | 0 | 18 | 51.81 |
CNC1C2OS(=O)(=O)CC12C(C)C | CNC1C2OS(=O)(=O)CC12C(C)C | true | CCC1C2CC(C)(C)CC12C(C)C | O=S1(=O)CC2CC2O1 | 205.279 | 48.7785 | -0.041 | 4 | 1 | 28 | 55.4 |
NC1=CSC=C1CC(O)C(=N)NO | N=C(NO)C(O)Cc1cscc1N | false | CCC(C)C(C)CC1CCCC1C | c1ccsc1 | 201.251 | 51.0911 | 0.18977 | 5 | 5 | 24 | 102.36 |
CC=COC1=C(Cl)C(Cl)=CN1N=C | C=Nn1cc(Cl)c(Cl)c1OC=CC | false | CCCCC1C(CC)CC(C)C1C | c1cc[nH]c1 | 219.071 | 54.841 | 3.171 | 3 | 0 | 21 | 26.52 |
CN=CN(NC(C)=CC=O)C(N)=S | CN=CN(NC(C)=CC=O)C(N)=S | true | CCCC(C)CC(CCC)C(C)C | 200.267 | 55.9971 | -0.2026 | 4 | 2 | 25 | 70.72 |
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