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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CC(CS(O)(=O)=O)NC(=O)C1 | CN1CC(=O)NC(CS(=O)(=O)O)C1 | false | CC1CC(C)CC(CC(C)(C)C)C1 | O=C1CNCCN1 | 208.239 | 45.8433 | -1.6956 | 4 | 2 | 25 | 86.71 |
NC1COC11CC(NS1(=O)=O)C=C | C=CC1CC2(OCC2N)S(=O)(=O)N1 | false | CCC1CC(C)(C)C2(CCC2C)C1 | O=S1(=O)NCCC12CCO2 | 204.251 | 47.3159 | -1.0821 | 4 | 2 | 25 | 81.42 |
CC(=O)CCN(OCC=O)C(N)=S | CC(=O)CCN(OCC=O)C(N)=S | true | CCCCC(CCC(C)C)C(C)C | 204.251 | 50.8054 | -0.3584 | 4 | 1 | 25 | 72.63 | |
NC(=S)N1NC2(CC2CO)CC1=O | NC(=S)N1NC2(CC1=O)CC2CO | false | CCC1CC12CC(C)C(C(C)C)C2 | O=C1CC2(CC2)NN1 | 201.251 | 49.3079 | -1.2821 | 4 | 3 | 24 | 78.59 |
CC1CC(N)C11CNS(=O)(=O)NO1 | CC1CC(N)C12CNS(=O)(=O)NO2 | false | CC1CC(C)C12CCC(C)(C)CC2 | O=S1(=O)NCC2(CCC2)ON1 | 207.255 | 45.6306 | -1.5385 | 4 | 3 | 26 | 93.45 |
CC1C(=C)C2=C(SC=C2O)C1=NN | C=C1c2c(O)csc2C(=NN)C1C | false | CCC1C(C)C(C)C2C(C)CCC12 | C=C1CC(=N)c2sccc21 | 194.259 | 54.9062 | 1.7794 | 4 | 2 | 23 | 58.61 |
COC1CNC(=S)NC1CC(C)N | COC1CNC(=S)NC1CC(C)N | true | CCC1CCC(C)CC1CC(C)C | S=C1NCCCN1 | 203.311 | 56.5878 | -0.415 | 3 | 3 | 30 | 59.31 |
CC(C)(C#C)C1(N)CN(O)S1(=O)=O | C#CC(C)(C)C1(N)CN(O)S1(=O)=O | false | CCC(C)(C)C1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 204.251 | 46.9447 | -0.6646 | 4 | 2 | 25 | 83.63 |
CN=CN=CNC1CC(O)S1(=O)=O | CN=CN=CNC1CC(O)S1(=O)=O | true | CCCCCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 205.239 | 49.3753 | -1.2746 | 4 | 2 | 24 | 91.12 |
CC1(C=CCO)C(O)C=CS1(=O)=O | CC1(C=CCO)C(O)C=CS1(=O)=O | true | CCCCC1(C)C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 204.247 | 48.6974 | -0.4034 | 4 | 2 | 25 | 74.6 |
CC1C(=O)N(CC=O)N(C)S1(=O)=O | CC1C(=O)N(CC=O)N(C)S1(=O)=O | true | CCCC1C(C)C(C)C(C)(C)C1C | O=C1CS(=O)(=O)NN1 | 206.223 | 43.9218 | -1.4074 | 4 | 0 | 23 | 74.76 |
CNC1=C(NCC=CC)SC(=O)N1 | CC=CCNc1sc(=O)[nH]c1NC | false | CCCCCC1CC(C)CC1CC | O=c1[nH]ccs1 | 199.279 | 57.7901 | 1.4661 | 4 | 3 | 26 | 56.92 |
NC1=C(SC(CO)=C1)C1=CNNC1 | Nc1cc(CO)sc1C1=CNNC1 | false | CCC1CC(C)C(C2CCCC2)C1 | C1=C(c2cccs2)CNN1 | 197.263 | 53.7696 | 0.2713 | 5 | 4 | 24 | 70.31 |
CC(=O)NS(=O)(=O)OCC=CC=C | C=CC=CCOS(=O)(=O)NC(C)=O | false | CCCCCCC(C)(C)CC(C)C | 205.235 | 48.0255 | 0.1261 | 4 | 1 | 24 | 72.47 | |
CN=C1N(C=O)C(=S)NCC11CO1 | CN=C1N(C=O)C(=S)NCC12CO2 | false | CCC1C(C)CCC2(CC2)C1CC | N=C1NC(=S)NCC12CO2 | 199.235 | 50.5457 | -0.8698 | 4 | 1 | 22 | 57.23 |
CN(C=O)N(C=N)C1=NC(C)=CS1 | Cc1csc(N(C=N)N(C)C=O)n1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cscn1 | 198.251 | 51.9407 | 0.86819 | 4 | 1 | 23 | 60.29 |
OC1CC1CC=CS(=O)(=O)NC=O | O=CNS(=O)(=O)C=CCC1CC1O | false | CCCC(C)(C)CCCC1CC1C | C1CC1 | 205.235 | 45.9903 | -0.6532 | 4 | 2 | 24 | 83.47 |
CC(=C)C1=CC2CC2ONS1(=O)=O | C=C(C)C1=CC2CC2ONS1(=O)=O | false | CC(C)C1CC2CC2CCC1(C)C | O=S1(=O)C=CC2CC2ON1 | 201.247 | 47.9325 | 0.6995 | 3 | 1 | 24 | 55.4 |
C=CC1=C(OC2=CN=CS2)SN=C1 | C=Cc1cnsc1Oc1cncs1 | false | CCC1CCCC1CC1CCCC1 | c1cc(Oc2cncs2)sn1 | 210.283 | 54.393 | 3.0349 | 5 | 0 | 19 | 35.01 |
CCC(O)C1=CN=C2COC2=C1Cl | CCC(O)c1cnc2c(c1Cl)OC2 | false | CCC(C)C1CCC2CCC2C1C | c1cnc2c(c1)OC2 | 199.637 | 48.8298 | 2.0708 | 3 | 1 | 23 | 42.35 |
ClC1=CSC(C2NC2C#N)=C1C=C | C=Cc1c(Cl)csc1C1NC1C#N | false | CCC1CC1C1CCC(C)C1CC | c1csc(C2CN2)c1 | 210.689 | 54.6977 | 2.58098 | 3 | 1 | 20 | 45.73 |
O=S1(=O)CCNC23CC4CC4C2C13 | O=S1(=O)CCNC23CC4CC4C2C31 | false | CC1(C)CCCC23CC4CC4C2C13 | O=S1(=O)CCNC23CC4CC4C2C31 | 199.275 | 48.0125 | -0.2186 | 3 | 1 | 26 | 46.17 |
CCCN1NC(CN)=C(Cl)C1=NO | CCCn1[nH]c(CN)c(Cl)c1=NO | false | CCCC1CC(CC)C(C)C1CC | N=c1cc[nH][nH]1 | 204.661 | 49.3246 | 0.6282 | 4 | 3 | 26 | 79.33 |
N=CN1NCC2=C1C(CC=O)=NS2 | N=CN1NCc2snc(CC=O)c21 | false | CCCC1CCC2CCC(CC)C12 | c1nsc2c1NNC2 | 196.235 | 49.9844 | 0.31617 | 5 | 2 | 21 | 69.08 |
O=C1NC2C1C1=NOC=C1S2(=O)=O | O=C1NC2C1c1nocc1S2(=O)=O | false | CC1CC2C1C1CCCC1C2(C)C | O=C1NC2C1c1nocc1S2(=O)=O | 200.175 | 38.3605 | -0.9986 | 5 | 1 | 17 | 89.27 |
CC1CCN=CNOS(=O)(=O)N1C | CC1CCN=CNOS(=O)(=O)N1C | true | CC1CCCCCCC(C)(C)C1C | O=S1(=O)NCCCN=CNO1 | 207.255 | 48.3415 | -0.4953 | 5 | 1 | 26 | 71 |
CCN(C(N)=S)C(=N)CC(=C)C=O | C=C(C=O)CC(=N)N(CC)C(N)=S | false | CCC(C)CC(C)C(CC)C(C)C | 199.279 | 56.7131 | 0.67437 | 3 | 2 | 26 | 70.18 | |
CC12CC3C(N1)S(=O)(=O)C3C2C=C | C=CC1C2C3CC1(C)NC3S2(=O)=O | false | CCC1C2C3CC1(C)CC3C2(C)C | O=S1(=O)C2CC3CC2C1N3 | 199.275 | 49.8305 | 0.2935 | 3 | 1 | 26 | 46.17 |
CC(CC(C)=O)C(C=C)S(N)(=O)=O | C=CC(C(C)CC(C)=O)S(N)(=O)=O | false | CCC(C(C)CC(C)C)C(C)(C)C | 205.279 | 51.5542 | 0.4447 | 3 | 1 | 28 | 77.23 | |
CC(=O)CC12CC1CNC(=S)NN2 | CC(=O)CC12CC1CNC(=S)NN2 | true | CC(C)CC12CCC(C)CCC1C2 | S=C1NCC2CC2NN1 | 199.279 | 53.0081 | -0.2935 | 3 | 3 | 26 | 53.16 |
N=CNC1=CC=CC1C1=CSN=N1 | N=CNC1=CC=CC1c1csnn1 | false | CCCC1CCCC1C1CCCC1 | C1=CC(c2csnn2)C=C1 | 192.247 | 51.7924 | 1.27207 | 4 | 2 | 21 | 61.66 |
N=C1NC2C3CC1OC(O3)S2(=O)=O | N=C1NC2C3CC1OC(O3)S2(=O)=O | true | CC1CC2C3CC1CC(C3)C2(C)C | N=C1NC2C3CC1OC(O3)S2(=O)=O | 204.207 | 41.7212 | -1.22093 | 5 | 2 | 21 | 88.48 |
CS(=O)(=O)C12OC1C1NCCC1=C2 | CS(=O)(=O)C12C=C3CCNC3C1O2 | false | CC(C)(C)C12CC3CCCC3C1C2 | C1=C2CCNC2C2OC12 | 201.247 | 46.9385 | -0.572 | 4 | 1 | 24 | 58.7 |
NCC1=CSN=C1C(C#C)C1CN1 | C#CC(c1nscc1CN)C1CN1 | false | CCC1CCCC1C(CC)C1CC1 | c1cc(CC2CN2)ns1 | 193.275 | 53.3701 | 0.2904 | 4 | 2 | 24 | 60.85 |
NC1=C(C2CCC2C=O)C(Cl)=CN1 | Nc1[nH]cc(Cl)c1C1CCC1C=O | false | CCC1CCC1C1C(C)CCC1C | c1cc(C2CCC2)c[nH]1 | 198.653 | 51.7441 | 1.9428 | 2 | 2 | 24 | 58.88 |
CC(CO)C1C2CN2C(C)S1(=O)=O | CC(CO)C1C2CN2C(C)S1(=O)=O | true | CCC(C)C1C2CC2C(C)C1(C)C | O=S1(=O)CC2CN2C1 | 205.279 | 48.9136 | -0.558 | 4 | 1 | 28 | 57.38 |
CC1=CSN2NCCOC(=N)N=C12 | CC1=CSN2NCCOC(=N)N=C12 | true | CC1CCCCC2CCC(C)C2C1 | N=C1N=C2C=CSN2NCCO1 | 198.251 | 52.3034 | 0.72207 | 5 | 2 | 23 | 60.71 |
CC1CC=COC(C)C2=NSC1=C2 | CC1CC=COC(C)c2cc1sn2 | false | CC1CCCCC(C)C2CCC1C2 | C1=COCc2cc(sn2)CC1 | 195.287 | 53.786 | 3.2416 | 3 | 0 | 26 | 22.12 |
NC1C2=C(SC=N2)C2OC=CC12O | NC1c2ncsc2C2OC=CC12O | false | CC1C2CCCC2C2CCCC12C | C1=CC2Cc3ncsc3C2O1 | 196.231 | 46.9582 | 0.4726 | 5 | 2 | 21 | 68.37 |
CC(C)C(O)(C=C)C1=NNC=C1Cl | C=CC(O)(c1n[nH]cc1Cl)C(C)C | false | CCC(C)(C(C)C)C1CCCC1C | c1cn[nH]c1 | 200.669 | 52.5295 | 2.0927 | 2 | 2 | 26 | 48.91 |
O=S1(=O)C2NC2CC2C(CC12)C#N | N#CC1CC2C1CC1NC1S2(=O)=O | false | CCC1CC2C1CC1CC1C2(C)C | O=S1(=O)C2CCC2CC2NC21 | 198.247 | 45.2465 | -0.36892 | 4 | 1 | 23 | 79.87 |
CC1=CN=CN2CC=CN2S1(=O)=O | CC1=CN=CN2CC=CN2S1(=O)=O | true | CC1CCCC2CCCC2C1(C)C | O=S1(=O)C=CN=CN2CC=CN21 | 199.235 | 48.8538 | 0.2657 | 4 | 0 | 22 | 52.98 |
C#CC1=C(CC2=CSN=N2)OC=C1 | C#Cc1ccoc1Cc1csnn1 | false | CCC1CCCC1CC1CCCC1 | c1coc(Cc2csnn2)c1 | 190.227 | 49.358 | 1.7032 | 4 | 0 | 19 | 38.92 |
CC(O)CC=CC1=C(SC=N1)C#C | C#Cc1scnc1C=CCC(C)O | false | CCC1CCCC1CCCC(C)C | c1cscn1 | 193.271 | 55.3808 | 1.9085 | 3 | 1 | 24 | 33.12 |
COC=NN=C1SC=CN1CCN | COC=NN=c1sccn1CCN | false | CCCCCC1CCCC1CCC | N=c1[nH]ccs1 | 200.267 | 52.4274 | -0.0013 | 6 | 1 | 25 | 64.9 |
CN1C2COC(CNC1=N)S2(=O)=O | CN1C(=N)NCC2OCC1S2(=O)=O | false | CC1CCC2CCC(C1C)C2(C)C | N=C1NCC2OCC(N1)S2(=O)=O | 205.239 | 45.9402 | -1.44663 | 4 | 2 | 24 | 82.49 |
NS(=O)(=O)NC=CCCCNC=N | N=CNCCCC=CNS(N)(=O)=O | false | CCCCCCCCCC(C)(C)C | 206.271 | 51.4033 | -0.72993 | 3 | 4 | 27 | 108.07 | |
CC1C2NNC(=S)NC3(CC3O)C12 | CC1C2NNC(=S)NC3(CC3O)C12 | true | CC1CCC2C(C)C2C2(C1)CC2C | S=C1NNC2CC2C2(CC2)N1 | 199.279 | 51.8019 | -0.8934 | 3 | 4 | 26 | 56.32 |
CNCC(C)C1=C(SNC1=O)C=O | CNCC(C)c1c(C=O)s[nH]c1=O | false | CCCC(C)C1C(C)CCC1CC | O=c1ccs[nH]1 | 200.263 | 52.6689 | 0.5718 | 4 | 2 | 25 | 61.96 |
CN=C1C(CNN1C)C1=CSC=N1 | CN=C1C(c2cscn2)CNN1C | false | CCC1C(C)CCC1C1CCCC1 | N=C1NNCC1c1cscn1 | 196.279 | 53.9797 | 0.705 | 4 | 1 | 25 | 40.52 |
CCC12OC(C)(C1O)S(=O)(=O)C2=O | CCC12OC(C)(C1O)S(=O)(=O)C2=O | true | CCC12CC(C)(C1C)C(C)(C)C2C | O=C1C2CC(O2)S1(=O)=O | 206.219 | 42.4456 | -0.8025 | 5 | 1 | 23 | 80.67 |
CC(O)C=CC1=C(O)C(Cl)=C(N)N1 | CC(O)C=Cc1[nH]c(N)c(Cl)c1O | false | CC(C)CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 202.641 | 52.5947 | 1.3499 | 3 | 4 | 24 | 82.27 |
CN(C1CC11CNC(=N)O1)C(N)=S | CN(C(N)=S)C1CC12CNC(=N)O2 | false | CC1CCC2(C1)CC2C(C)C(C)C | N=C1NCC2(CC2)O1 | 200.267 | 52.4988 | -0.77253 | 3 | 3 | 25 | 74.37 |
CCC1=NSC=C1C1=CC(=N)SN1 | CCc1nscc1-c1cc(=N)s[nH]1 | false | CCC1CCCC1C1CCC(C)C1 | N=c1cc(-c2cnsc2)[nH]s1 | 211.315 | 55.0104 | 2.24157 | 4 | 2 | 22 | 52.53 |
O=S1(=O)NC2CC3CC33C=NOC123 | O=S1(=O)NC2CC3CC34C=NOC241 | false | CC1(C)CC2CC3CC34CCCC214 | O=S1(=O)NC2CC3CC34C=NOC241 | 200.219 | 43.3085 | -0.5897 | 4 | 1 | 21 | 67.76 |
O=S1(=O)C2(OC1(C#C)C1NC21)C#C | C#CC12OC(C#C)(C3NC31)S2(=O)=O | false | CCC12CC(CC)(C3CC31)C2(C)C | O=S1(=O)C2OC1C1NC12 | 195.199 | 43.8445 | -1.5556 | 4 | 1 | 18 | 65.31 |
C1C2NN=C1OC=CC1=NC=C2S1 | C1=Cc2ncc(s2)C2CC(=NN2)O1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=Cc2ncc(s2)C2CC(=NN2)O1 | 193.231 | 50.1617 | 1.4919 | 5 | 1 | 20 | 46.51 |
NC1CN(N=C2COC=C2)S1(=O)=O | NC1CN(N=C2C=COC2)S1(=O)=O | false | CC1CC(CC2CCCC2)C1(C)C | O=S1(=O)CCN1N=C1C=COC1 | 203.223 | 46.1282 | -1.1835 | 5 | 1 | 22 | 84.99 |
CN1C=NC=C1C1=NSC=C1C#N | Cn1cncc1-c1nscc1C#N | false | CCC1CCCC1C1CCCC1C | c1ncc(-c2ccsn2)[nH]1 | 190.231 | 49.031 | 1.41528 | 5 | 0 | 19 | 54.5 |
N1OC2C=NNC3=NSC=C3C2=C1 | C1=NNc2nscc2C2=CNOC12 | false | C1CC2CCCC2C2CCCC2C1 | C1=NNc2nscc2C2=CNOC12 | 194.219 | 50.2144 | 0.7987 | 6 | 2 | 19 | 58.54 |
O=C1CNC(=S)NC(=N1)N1CCC1 | O=C1CNC(=S)NC(N2CCC2)=N1 | false | CC1CCC(C)CC(C2CCC2)C1 | O=C1CNC(=S)NC(N2CCC2)=N1 | 198.251 | 52.3684 | -0.9476 | 3 | 2 | 23 | 56.73 |
OC1CC2C3C=NNC23S(=O)(=O)C1 | O=S1(=O)CC(O)CC2C3C=NNC321 | false | CC1CC2C3CCCC32C(C)(C)C1 | O=S1(=O)CCCC2C3C=NNC321 | 202.235 | 45.7493 | -1.3029 | 5 | 2 | 23 | 78.76 |
O=S1(=O)CC2CC3CNC4C3C2C14 | O=S1(=O)CC2CC3CNC4C3C2C41 | false | CC1(C)CC2CC3CCC4C3C2C41 | O=S1(=O)CC2CC3CNC4C3C2C41 | 199.275 | 47.9425 | -0.3627 | 3 | 1 | 26 | 46.17 |
CC1=C(C=NS1)C1=NOCCN1N | Cc1sncc1C1=NOCCN1N | false | CC1CCCCC1C1CCCC1C | c1nscc1C1=NOCCN1 | 198.251 | 50.2334 | 0.31902 | 6 | 1 | 23 | 63.74 |
ClC1=CC(=N)C(CCC=C)=NC=C1 | C=CCCc1nccc(Cl)cc1=N | false | CCCCC1CCCC(C)CC1C | N=c1ccccnc1 | 194.665 | 53.6197 | 2.33307 | 2 | 1 | 24 | 36.74 |
CCC1=NN(C(=S)N(C)O)C(=C)C1 | C=C1CC(CC)=NN1C(=S)N(C)O | false | CCC1CC(C)C(C(C)C(C)C)C1 | C=C1CC=NN1 | 199.279 | 55.4695 | 1.5777 | 3 | 1 | 26 | 39.07 |
CC1(CS(=O)(=O)CNCC=O)CN1 | CC1(CS(=O)(=O)CNCC=O)CN1 | true | CCCCCC(C)(C)CC1(C)CC1 | C1CN1 | 206.267 | 49.1282 | -1.4909 | 5 | 2 | 27 | 85.18 |
COC=CC1OC1C1=CSC(N)=N1 | COC=CC1OC1c1csc(N)n1 | false | CCCCC1CC1C1CCC(C)C1 | c1nc(C2CO2)cs1 | 198.247 | 50.2894 | 1.3253 | 5 | 1 | 23 | 60.67 |
NCCC1=CSN=C1N1C=CN=C1 | NCCc1csnc1-n1ccnc1 | false | CCCC1CCCC1C1CCCC1 | c1cn(-c2ccsn2)cn1 | 194.263 | 51.9944 | 0.83 | 5 | 1 | 23 | 56.73 |
CC12CC(NCC1N2C(N)=S)=NO | CC12CC(=NO)NCC1N2C(N)=S | false | CCC1CCC2C(C(C)C)C2(C)C1 | N=C1CC2NC2CN1 | 200.267 | 52.6586 | -0.5461 | 3 | 3 | 25 | 73.65 |
OC1=CC(=CS1)C1COC(=C)C1=O | C=C1OCC(c2csc(O)c2)C1=O | false | CC1CCC(C2CCC(C)C2C)C1 | C=C1OCC(c2ccsc2)C1=O | 196.227 | 48.8238 | 1.6503 | 4 | 1 | 21 | 46.53 |
OCC1=CC(Cl)=C2CC=CC(=N)N12 | N=C1C=CCc2c(Cl)cc(CO)n21 | false | CCC1CC(C)C2CCCC(C)C12 | N=C1C=CCc2cccn21 | 196.637 | 51.3335 | 1.57147 | 3 | 2 | 22 | 49.01 |
C=NN1C=CC(=CC2CN2)S1(=O)=O | C=NN1C=CC(=CC2CN2)S1(=O)=O | true | CCC1CCC(CC2CC2)C1(C)C | O=S1(=O)NC=CC1=CC1CN1 | 199.235 | 49.3215 | -0.3832 | 4 | 1 | 22 | 71.68 |
CC1=C(C)C2=CC=C(NCCC1)S2 | CC1=C(C)c2ccc(s2)NCCC1 | false | CC1CCCCC2CCC(C2)C1C | C1=Cc2ccc(s2)NCCC1 | 193.315 | 60.3107 | 3.7472 | 2 | 1 | 28 | 12.03 |
NCC1CC2=CSN=C2OCC1N | NCC1Cc2csnc2OCC1N | false | CCC1CC2CCCC2CCC1C | c1snc2c1CCCCO2 | 199.279 | 51.8328 | -0.0198 | 5 | 2 | 26 | 74.16 |
O=S(=O)(C=CCC1=NC=CO1)C#C | C#CS(=O)(=O)C=CCc1ncco1 | false | CCC(C)(C)CCCC1CCCC1 | c1cocn1 | 197.215 | 47.0998 | 0.7363 | 4 | 0 | 20 | 60.17 |
CCC#CC1CCC=COS1(=O)=O | CCC#CC1CCC=COS1(=O)=O | true | CCCCC1CCCCCC1(C)C | O=S1(=O)CCCC=CO1 | 200.259 | 50.2338 | 1.4223 | 3 | 0 | 25 | 43.37 |
COC1OC(C)(C#C)C(O)S1(=O)=O | C#CC1(C)OC(OC)S(=O)(=O)C1O | false | CCC1CC(C)(CC)C(C)C1(C)C | O=S1(=O)CCOC1 | 206.219 | 44.0466 | -0.9283 | 5 | 1 | 23 | 72.83 |
CCC1=C(N2CC(N)C2)C(Cl)=CO1 | CCc1occ(Cl)c1N1CC(N)C1 | false | CCC1CCC(C)C1C1CC(C)C1 | c1cc(N2CCC2)co1 | 200.669 | 53.2844 | 1.6427 | 3 | 1 | 26 | 42.4 |
NC1=C(O)SN(CC2COC2)C1=O | Nc1c(O)sn(CC2COC2)c1=O | false | CC1CC(CC2CCC2)C(C)C1C | O=c1ccsn1CC1COC1 | 202.235 | 48.9652 | -0.156 | 6 | 2 | 23 | 77.48 |
CC1=CC2CN3CC3S(=O)(=O)C1N2 | CC1=CC2CN3CC3S(=O)(=O)C1N2 | true | CC1CC2CC3CC3C(C)(C)C1C2 | O=S1(=O)C2C=CC(CN3CC31)N2 | 200.263 | 48.7495 | -0.6993 | 4 | 1 | 25 | 49.18 |
CC(O)CN1C(=O)CNN(C)C1=S | CC(O)CN1C(=O)CNN(C)C1=S | true | CC(C)CC1C(C)CCC(C)C1C | O=C1CNNC(=S)N1 | 203.267 | 51.7575 | -1.0693 | 4 | 2 | 26 | 55.81 |
CN(C)C1=C2C=C(O)C=NC2=CS1 | CN(C)c1scc2ncc(O)cc12 | false | CC1CCC2CCC(C(C)C)C2C1 | c1cnc2cscc2c1 | 194.259 | 55.6118 | 2.0679 | 4 | 1 | 23 | 36.36 |
CC(=CS(O)(=O)=O)C1(C)CCCC1 | CC(=CS(=O)(=O)O)C1(C)CCCC1 | false | CC(CC(C)(C)C)C1(C)CCCC1 | C1CCCC1 | 204.291 | 51.8806 | 2.3583 | 2 | 1 | 29 | 54.37 |
CCNCC1C(C)=C(C)OS1(=O)=O | CCNCC1C(C)=C(C)OS1(=O)=O | true | CCCCC1C(C)C(C)CC1(C)C | O=S1(=O)CC=CO1 | 205.279 | 50.7105 | 0.6184 | 4 | 1 | 28 | 55.4 |
CN=CN(C)CCC1=NSNC1=O | CN=CN(C)CCc1ns[nH]c1=O | false | CCCC(C)CCC1CCCC1C | O=c1cns[nH]1 | 200.267 | 53.4847 | -0.0362 | 4 | 1 | 25 | 61.35 |
O=S1(=O)C2CC3C=CC(COC2)C13 | O=S1(=O)C2COCC3C=CC(C2)C31 | false | CC1(C)C2CCCC3CCC(C2)C31 | O=S1(=O)C2COCC3C=CC(C2)C31 | 200.259 | 48.0518 | 0.3745 | 3 | 0 | 25 | 43.37 |
CC(C)C1(COC1)N(N)C(=S)NN | CC(C)C1(N(N)C(=S)NN)COC1 | false | CCC(C)C(C)C1(C(C)C)CCC1 | C1COC1 | 204.299 | 54.3355 | -0.6647 | 4 | 3 | 29 | 76.54 |
ClC1=CN2C(=O)C=NC2=C(Cl)C1=O | O=C1C=Nc2c(Cl)c(=O)c(Cl)cn21 | false | CC1CC2C(C)CCC2C(C)C1C | O=C1C=Nc2cc(=O)ccn21 | 217.011 | 49.5005 | 1.5112 | 4 | 0 | 15 | 51.43 |
CC(CN)CC(=N)N(C=C)C(N)=S | C=CN(C(=N)CC(C)CN)C(N)=S | false | CCC(C)CC(C)C(CC)C(C)C | 200.311 | 59.3835 | 0.63767 | 3 | 3 | 29 | 79.13 | |
CC1N(CCC2=CSN=C12)C=NO | CC1c2nscc2CCN1C=NO | false | CCCC1CCC2CCCC2C1C | c1snc2c1CCNC2 | 197.263 | 51.2175 | 1.4797 | 4 | 1 | 24 | 48.72 |
CC1C=C(C)N2CS(=O)(=O)NC2=N1 | CC1=CC(C)N=C2NS(=O)(=O)CN12 | false | CC1CC(C)C2CC(C)(C)CC2C1 | O=S1(=O)CN2C=CCN=C2N1 | 201.251 | 49.4155 | -0.1592 | 4 | 1 | 24 | 61.77 |
CC1=CCC(CC1)N(O)C(=S)NN | CC1=CCC(N(O)C(=S)NN)CC1 | false | CCC(C)C(C)C1CCC(C)CC1 | C1=CCCCC1 | 201.295 | 54.9426 | 0.9246 | 3 | 3 | 28 | 61.52 |
CC1=CSC(=C1)C1CC2CN2N=C1 | Cc1csc(C2C=NN3CC3C2)c1 | false | CC1CCC(C2CCC3CC3C2)C1 | C1=NN2CC2CC1c1cccs1 | 192.287 | 55.4 | 2.21382 | 3 | 0 | 25 | 15.37 |
C=CC(=C)CC(=N)NS(=O)(=O)C=C | C=CC(=C)CC(=N)NS(=O)(=O)C=C | true | CCC(C)CC(C)CC(C)(C)CC | 200.263 | 53.9332 | 1.15887 | 3 | 2 | 25 | 70.02 | |
CC1CC(C)S(=O)(=O)C(C)=CC1=C | C=C1C=C(C)S(=O)(=O)C(C)CC1C | false | CC1CC(C)C(C)(C)C(C)CC1C | C=C1C=CS(=O)(=O)CCC1 | 200.303 | 55.0598 | 2.2895 | 2 | 0 | 29 | 34.14 |
C1C=NOC2C3N=C4SC=NN4C123 | C1=NOC2C3N=C4SC=NN4C32C1 | false | C1CC2CC3C4CCCCC43C2C1 | C1=NOC2C3N=C4SC=NN4C32C1 | 194.219 | 49.858 | 0.2438 | 6 | 0 | 19 | 49.55 |
C=C1CNC2=CC(OC3CC13)=NS2 | C=C1CNc2cc(ns2)OC2CC12 | false | CC1CCC2CCC(C2)CC2CC12 | C=C1CNc2cc(ns2)OC2CC12 | 194.259 | 52.2667 | 1.8921 | 4 | 1 | 23 | 34.15 |
CN1C2CC3(OC2=CC3=C)S1(=O)=O | C=C1C=C2OC13CC2N(C)S3(=O)=O | false | CC1C2CC3(CC2CC3C)C1(C)C | C=C1C=C2OC13CC2NS3(=O)=O | 199.231 | 46.1268 | 0.2005 | 3 | 0 | 22 | 46.61 |
CC1OCC2(O)CC2S(=O)(=O)C=C1 | CC1C=CS(=O)(=O)C2CC2(O)CO1 | false | CC1CCC(C)(C)C2CC2(C)CC1 | O=S1(=O)C=CCOCC2CC21 | 204.247 | 46.8286 | -0.163 | 4 | 1 | 25 | 63.6 |
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