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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C2COC=NN=CC2S1(=O)=O | O=S1(=O)C(O)C2COC=NN=CC21 | false | CC1C2CCCCCCC2C1(C)C | O=S1(=O)CC2COC=NN=CC21 | 204.207 | 45.1406 | -1.2377 | 6 | 1 | 21 | 88.32 |
NC1CCC1(CO)CC1=CSC=C1 | NC1CCC1(CO)Cc1ccsc1 | false | CCC1(CC2CCCC2)CCC1C | c1cc(CC2CCC2)cs1 | 197.303 | 54.7512 | 1.3904 | 3 | 2 | 28 | 46.25 |
O=S1(=O)C2CCC3CC4OC4C2C13 | O=S1(=O)C2CCC3CC4OC4C2C31 | false | CC1(C)C2CCC3CC4CC4C2C31 | O=S1(=O)C2CCC3CC4OC4C2C31 | 200.259 | 45.9878 | 0.3493 | 3 | 0 | 25 | 46.67 |
CC1(N)CCC(NC(=S)NC1)C#C | C#CC1CCC(C)(N)CNC(=S)N1 | false | CCC1CCC(C)(C)CCC(C)C1 | S=C1NCCCCCN1 | 197.307 | 58.1838 | -0.0365 | 2 | 3 | 28 | 50.08 |
O=C1CC=CCC(C#C)S(=O)(=O)C1 | C#CC1CC=CCC(=O)CS1(=O)=O | false | CCC1CCCCC(C)CC1(C)C | O=C1CC=CCCS(=O)(=O)C1 | 198.243 | 49.7888 | 0.3221 | 3 | 0 | 23 | 51.21 |
CC1=CC2C(=CC3=C2C=CS3)C1=O | CC1=CC2C(=Cc3sccc32)C1=O | false | CC1CC2C3CCCC3CC2C1C | O=C1C=CC2C1=Cc1sccc12 | 188.251 | 53.801 | 2.7577 | 2 | 0 | 21 | 17.07 |
O=S1(=O)C2OC2CC1OC1CNC1 | O=S1(=O)C(OC2CNC2)CC2OC21 | false | CC1(C)C(CC2CCC2)CC2CC21 | O=S1(=O)C(OC2CNC2)CC2OC21 | 205.235 | 43.7285 | -1.1557 | 5 | 1 | 24 | 67.93 |
COC1=CCN(C=CCN)C(=S)N1 | COC1=CCN(C=CCN)C(=S)N1 | true | CCCCC1CCC(CC)CC1C | S=C1NC=CCN1 | 199.279 | 55.7261 | 0.1367 | 3 | 2 | 26 | 50.52 |
CC1NC(=S)N(O)C=NCC11CO1 | CC1NC(=S)N(O)C=NCC12CO2 | false | CC1CCCC2(CC2)C(C)CC1C | S=C1NC=NCC2(CN1)CO2 | 201.251 | 50.8632 | -0.2485 | 4 | 2 | 24 | 60.39 |
NC1=C2CCNC(=O)N2C(O)=C1Cl | Nc1c(Cl)c(O)n2c1CCNC2=O | false | CC1CCCC2C(C)C(C)C(C)C12 | O=C1NCCc2cccn21 | 201.613 | 48.0199 | 0.5431 | 4 | 3 | 21 | 80.28 |
C=CC1=NON=C1N1C=CSC1=O | C=Cc1nonc1-n1ccsc1=O | false | CCC1CCCC1C1CCCC1C | O=c1sccn1-c1cnon1 | 195.203 | 47.863 | 0.925 | 6 | 0 | 18 | 60.92 |
O=C1NC(CC=CCN2CC2)=CS1 | O=c1[nH]c(CC=CCN2CC2)cs1 | false | CC1CCC(CCCCC2CC2)C1 | O=c1[nH]c(CC=CCN2CC2)cs1 | 196.275 | 54.2237 | 0.8507 | 3 | 1 | 25 | 35.87 |
CCNNS(=O)(=O)NC(CC)=NC | CCNNS(=O)(=O)NC(CC)=NC | true | CCCCC(C)(C)CC(CC)CC | 208.287 | 52.5179 | -0.6268 | 4 | 3 | 29 | 82.59 | |
CCC1C=CC=CS(=O)(=O)C2OC12 | CCC1C=CC=CS(=O)(=O)C2OC12 | true | CCC1CCCCC(C)(C)C2CC12 | O=S1(=O)C=CC=CCC2OC21 | 200.259 | 49.6418 | 1.2358 | 3 | 0 | 25 | 46.67 |
NC1=C(NCC=NO)SC(=N1)C#C | C#Cc1nc(N)c(NCC=NO)s1 | false | CCCCCC1CC(CC)CC1C | c1cscn1 | 196.235 | 53.2296 | 0.5785 | 6 | 3 | 21 | 83.53 |
N=CNC(=O)CCC1CS(=O)(=O)O1 | N=CNC(=O)CCC1CS(=O)(=O)O1 | true | CCCC(C)CCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 206.223 | 44.8202 | -0.78153 | 5 | 2 | 23 | 96.32 |
COCOC1=C(NC(N)=S)NC=C1 | COCOc1cc[nH]c1NC(N)=S | false | CCCCC1CCCC1CC(C)C | c1cc[nH]c1 | 201.251 | 53.7048 | 0.6529 | 3 | 3 | 24 | 72.3 |
C#CC12OC(CC3=C1SN=C3)C=C2 | C#CC12C=CC(Cc3cnsc31)O2 | false | CCC12CCC(CC3CCCC31)C2 | C1=CC2OC1Cc1cnsc12 | 189.239 | 50.342 | 1.4827 | 3 | 0 | 20 | 22.12 |
CCOCC#CC1=CCCS1(=O)=O | CCOCC#CC1=CCCS1(=O)=O | true | CCCCCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 200.259 | 50.7558 | 0.7287 | 3 | 0 | 25 | 43.37 |
CC12OCC1CS(=O)(=O)C2(O)C#C | C#CC1(O)C2(C)OCC2CS1(=O)=O | false | CCC1(C)C(C)(C)CC2CCC21C | O=S1(=O)CC2COC2C1 | 202.231 | 45.4166 | -0.8583 | 4 | 1 | 23 | 63.6 |
C=NNCC1=CCC(=C)S(=O)(=O)N1 | C=NNCC1=CCC(=C)S(=O)(=O)N1 | true | CCCCC1CCC(C)C(C)(C)C1 | C=C1CC=CNS1(=O)=O | 201.251 | 51.4472 | -0.0877 | 4 | 2 | 24 | 70.56 |
NN1C(=S)NC(=CC#CC=C)C1=O | C=CC#CC=C1NC(=S)N(N)C1=O | false | CCCCCC1CC(C)C(C)C1C | C=C1NC(=S)NC1=O | 193.231 | 52.8231 | -0.3499 | 3 | 2 | 20 | 58.36 |
C=CC1(CCC2=CSC(=O)N2)CO1 | C=CC1(CCc2csc(=O)[nH]2)CO1 | false | CCC1(CCC2CCC(C)C2)CC1 | O=c1[nH]c(CCC2CO2)cs1 | 197.259 | 52.1407 | 1.324 | 3 | 1 | 24 | 45.39 |
C=CCC1CC=C(NS1(=O)=O)C=O | C=CCC1CC=C(C=O)NS1(=O)=O | false | CCCC1CCC(CC)CC1(C)C | O=S1(=O)CCC=CN1 | 201.247 | 49.4215 | 0.337 | 3 | 1 | 24 | 63.24 |
CN(C)C1=C(CC2CCC2)SN=C1 | CN(C)c1cnsc1CC1CCC1 | false | CC(C)C1CCCC1CC1CCC1 | c1cc(CC2CCC2)sn1 | 196.319 | 57.486 | 2.5517 | 3 | 0 | 29 | 16.13 |
CC1N(N2CC2)C(=S)N(C=C)C1=N | C=CN1C(=N)C(C)N(N2CC2)C1=S | false | CCC1C(C)C(C)C(C2CC2)C1C | N=C1CN(N2CC2)C(=S)N1 | 196.279 | 55.2347 | 0.62877 | 3 | 1 | 25 | 33.34 |
OS(=O)(=O)C12CC(C1)CC=NN=C2 | O=S(=O)(O)C12C=NN=CCC(C1)C2 | false | CC(C)(C)C12CCCCCC(C1)C2 | C1=NN=CC2CC(C1)C2 | 202.235 | 48.6046 | 0.4833 | 4 | 1 | 23 | 79.09 |
CC1C(C#N)C11CCC2=NSC=C12 | CC1C(C#N)C12CCc1nscc12 | false | CCC1C(C)C12CCC1CCCC12 | c1snc2c1C1(CC2)CC1 | 190.271 | 50.38 | 2.11658 | 3 | 0 | 23 | 36.68 |
NC=NC1C2CN2S(=O)(=O)C1CO | NC=NC1C2CN2S(=O)(=O)C1CO | true | CCCC1C2CC2C(C)(C)C1CC | O=S1(=O)CCC2CN21 | 205.239 | 46.755 | -2.2695 | 4 | 2 | 24 | 95.76 |
CC=C(OC1=C(N)SN=N1)C(C)C | CC=C(Oc1nnsc1N)C(C)C | false | CCC(CC1CCCC1C)C(C)C | c1csnn1 | 199.279 | 53.5444 | 2.0589 | 5 | 1 | 26 | 61.03 |
NCCCC(N)C1=C2COC2=NS1 | NCCCC(N)c1snc2c1CO2 | false | CCCCC(C)C1CCC2CCC21 | c1snc2c1CO2 | 199.279 | 51.6628 | 0.7742 | 5 | 2 | 26 | 74.16 |
CCN(NC1C(C)C1CO)C(N)=S | CCN(NC1C(C)C1CO)C(N)=S | true | CCC(CC1C(C)C1CC)C(C)C | C1CC1 | 203.311 | 55.8289 | -0.3167 | 3 | 3 | 30 | 61.52 |
OC1=C(SC(=O)N1C=O)C=CC#C | C#CC=Cc1sc(=O)n(C=O)c1O | false | CCCCC1CC(C)C(CC)C1C | O=c1[nH]ccs1 | 195.199 | 50.2593 | 0.3001 | 5 | 1 | 18 | 59.3 |
NC1=C(O)C2=C(O1)SC(=C2)C1CN1 | Nc1oc2sc(C3CN3)cc2c1O | false | CC1CC2CC(C3CC3)CC2C1C | c1cc2cc(C3CN3)sc2o1 | 196.231 | 50.9119 | 1.4264 | 5 | 3 | 21 | 81.33 |
CCC1CN(O)C(=S)N1C1CCC1 | CCC1CN(O)C(=S)N1C1CCC1 | true | CCC1CC(C)C(C)C1C1CCC1 | S=C1NCCN1C1CCC1 | 200.307 | 54.6475 | 1.6092 | 2 | 1 | 29 | 26.71 |
NC1CC11CN(NC(=O)C1)C(N)=S | NC(=S)N1CC2(CC(=O)N1)CC2N | false | CC1CC(C(C)C)CC2(C1)CC2C | O=C1CC2(CC2)CNN1 | 200.267 | 51.2765 | -1.3157 | 3 | 3 | 25 | 84.38 |
CC1(CNC1)C1CS(=O)(=O)C=NO1 | CC1(C2CS(=O)(=O)C=NO2)CNC1 | false | CC1(C)CCCC(C2(C)CCC2)C1 | O=S1(=O)C=NOC(C2CNC2)C1 | 204.251 | 48.1285 | -0.6472 | 5 | 1 | 25 | 67.76 |
CC(=CC(=C)N(O)C(=S)NO)C#N | C=C(C=C(C)C#N)N(O)C(=S)NO | false | CCC(C)CC(C)C(C)C(C)CC | 199.235 | 49.6557 | 0.92488 | 4 | 3 | 22 | 79.52 | |
CNC1=C(C)C2=C(S1)C(=N)NCC2 | CNc1sc2c(c1C)CCNC2=N | false | CCC1CC2C(C)CCCC2C1C | N=C1NCCc2ccsc21 | 195.291 | 57.1381 | 1.56929 | 3 | 3 | 26 | 47.91 |
CC(=O)N1C=CC2=NCS(=O)(=O)N12 | CC(=O)N1C=CC2=NCS(=O)(=O)N21 | false | CC(C)C1CCC2CCC(C)(C)C21 | O=S1(=O)CN=C2C=CNN21 | 201.207 | 44.7208 | -0.7214 | 4 | 0 | 20 | 70.05 |
C1OC2=CC3=NC=C(CCC1=C2)S3 | C1=C2CCc3cnc(s3)C=C1OC2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=C2CCc3cnc(s3)C=C1OC2 | 191.255 | 52.447 | 2.3868 | 3 | 0 | 22 | 22.12 |
O=S1(=O)NC2(CNC2)C2=C1CCC2 | O=S1(=O)NC2(CNC2)C2=C1CCC2 | true | CC1(C)CC2(CCC2)C2CCCC21 | O=S1(=O)NC2(CNC2)C2=C1CCC2 | 200.263 | 48.5332 | -0.3006 | 3 | 2 | 25 | 58.2 |
CN1N=C(N)C(=O)C2(CC2)NC1=S | CN1N=C(N)C(=O)C2(CC2)NC1=S | true | CC1CC(C)C(C)C2(CC2)CC1C | O=C1C=NNC(=S)NC12CC2 | 198.251 | 52.0911 | -0.8198 | 4 | 2 | 23 | 70.72 |
OCCC12CC(N3CC13)S(=O)(=O)C2 | O=S1(=O)CC2(CCO)CC1N1CC12 | false | CCCC12CC(C3CC31)C(C)(C)C2 | O=S1(=O)CC2CC1N1CC21 | 203.263 | 46.8216 | -0.8024 | 4 | 1 | 26 | 57.38 |
CC1=C(N)SC2=C1C=CN2C(O)=O | Cc1c(N)sc2c1ccn2C(=O)O | false | CC(C)C1CCC2C(C)C(C)CC12 | c1cc2ccsc2[nH]1 | 196.231 | 52.3872 | 2.11952 | 4 | 2 | 21 | 68.25 |
CCCC(CC)N(N)S(=O)(=O)C#C | C#CS(=O)(=O)N(N)C(CC)CCC | false | CCCC(CC)C(C)C(C)(C)CC | 204.295 | 52.7662 | 0.6613 | 3 | 1 | 29 | 63.4 | |
C=C(CCOC1=NNC(=O)S1)C#N | C=C(C#N)CCOc1n[nH]c(=O)s1 | false | CCC(C)CCCC1CCC(C)C1 | O=c1[nH]ncs1 | 197.219 | 47.5997 | 0.68008 | 5 | 1 | 20 | 78.77 |
COC1OCCC(NC(=S)NN)=C1 | COC1C=C(NC(=S)NN)CCO1 | false | CCC(C)CC1CCCC(CC)C1 | C1=CCOCC1 | 203.267 | 52.5058 | -0.3991 | 4 | 3 | 26 | 68.54 |
CCC1=CC2=C(S1)C(C)(C)C=CO2 | CCc1cc2c(s1)C(C)(C)C=CO2 | false | CCC1CC2CCCC(C)(C)C2C1 | C1=COc2ccsc2C1 | 194.299 | 56.491 | 3.4942 | 2 | 0 | 27 | 9.23 |
CC(=O)N1C(O)=CC2=C1SN=C2N | CC(=O)n1c(O)cc2c(N)nsc21 | false | CC(C)C1C(C)CC2C(C)CCC21 | c1cc2cnsc2[nH]1 | 197.219 | 49.9877 | 1.0457 | 6 | 2 | 20 | 81.14 |
CC(N)C(C)C(CO)C1=CN=CS1 | CC(N)C(C)C(CO)c1cncs1 | false | CCC(C1CCCC1)C(C)C(C)C | c1cscn1 | 200.307 | 54.7542 | 1.2023 | 4 | 2 | 29 | 59.14 |
OC1C(OC2=NNC=C2Cl)C1C=O | O=CC1C(O)C1Oc1n[nH]cc1Cl | false | CCC1C(C)C1CC1CCCC1C | c1cc(OC2CC2)n[nH]1 | 202.597 | 43.5745 | 0.0001 | 4 | 2 | 20 | 75.21 |
CN(C=N)C(=N)C=CC1=CSC=N1 | CN(C=N)C(=N)C=Cc1cscn1 | false | CCC(C)C(C)CCC1CCCC1 | c1cscn1 | 194.263 | 55.4214 | 1.67244 | 4 | 2 | 23 | 63.83 |
CC(C)(O)C1COC2=NSC(N)=C12 | CC(C)(O)C1COc2nsc(N)c21 | false | CC1CCC2CCC(C(C)(C)C)C12 | c1snc2c1CCO2 | 200.263 | 51.0602 | 0.9722 | 5 | 2 | 25 | 68.37 |
CCN1N(C)C(=NC)C2=CSN=C12 | CCn1c2nscc2c(=NC)n1C | false | CCC1C(C)C(CC)C2CCCC12 | N=c1[nH][nH]c2nscc12 | 196.279 | 53.742 | 0.9867 | 5 | 0 | 25 | 35.11 |
CC1=C(NC2C(N)C2N)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1NC1C(N)C1N | false | CC1CCC(C)C1CC1C(C)C1C | c1cc(NC2CC2)c[nH]1 | 200.673 | 53.9012 | 0.42522 | 3 | 4 | 26 | 79.86 |
COC1OC(C)S(=O)(=O)CC1(C)O | COC1OC(C)S(=O)(=O)CC1(C)O | true | CCC1CC(C)C(C)(C)CC1(C)C | O=S1(=O)CCCOC1 | 210.251 | 45.7546 | -0.4991 | 5 | 1 | 27 | 72.83 |
CC1NC(=S)N2C(=N)C=C(N)C2=C1 | CC1C=C2C(N)=CC(=N)N2C(=S)N1 | false | CC1CC(C)C2C(C)CC(C)C2C1 | N=C1C=CC2=CCNC(=S)N12 | 194.263 | 55.1148 | 0.28237 | 3 | 3 | 23 | 65.14 |
CC(C)=CC(N)C1=CC=C(S1)C#C | C#Cc1ccc(C(N)C=C(C)C)s1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1ccsc1 | 191.299 | 58.6134 | 2.6954 | 2 | 1 | 26 | 26.02 |
COS(=O)(=O)C(=N)NC=CC=CC | CC=CC=CNC(=N)S(=O)(=O)OC | false | CCCCCCC(C)C(C)(C)CC | 204.251 | 50.7452 | 0.57677 | 4 | 2 | 25 | 79.25 | |
CC1NC2C(CNS2(=O)=O)NC1=O | CC1NC2C(CNS2(=O)=O)NC1=O | true | CC1CC2CCC(C)(C)C2CC1C | O=C1CNC2C(CNS2(=O)=O)N1 | 205.239 | 45.2389 | -2.278 | 4 | 3 | 24 | 87.3 |
CC(NC1=NC=C(NC=O)S1)C#N | CC(C#N)Nc1ncc(NC=O)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 196.235 | 50.4984 | 1.03538 | 5 | 2 | 21 | 77.81 |
ONC(=S)N1CCC(O)C=CCN1 | ONC(=S)N1CCC(O)C=CCN1 | true | CCC(C)C1CCCCC(C)CC1 | C1=CCNNCCC1 | 203.267 | 51.9927 | -0.6225 | 4 | 4 | 26 | 67.76 |
CCOC=CN(CCNC)C(N)=S | CCOC=CN(CCNC)C(N)=S | true | CCCCCC(CCCC)C(C)C | 203.311 | 58.1841 | 0.2591 | 3 | 2 | 30 | 50.52 | |
CC1CCC(CO1)=CC1=CSC=C1 | CC1CCC(=Cc2ccsc2)CO1 | false | CC1CCC(CC2CCCC2)CC1 | C(=C1CCCOC1)c1ccsc1 | 194.299 | 56.944 | 3.3304 | 2 | 0 | 27 | 9.23 |
CN(N)C(=S)N1CC1CCNC=O | CN(N)C(=S)N1CC1CCNC=O | true | CCCCCC1CC1C(C)C(C)C | C1CN1 | 202.283 | 53.7261 | -1.1029 | 3 | 2 | 27 | 61.37 |
N=C(CC#C)N1SC=NC1=NC=O | C#CCC(=N)n1scnc1=NC=O | false | CCCC(C)C1CCCC1CCC | N=c1ncs[nH]1 | 194.219 | 48.3057 | -0.14963 | 5 | 1 | 19 | 71.1 |
CN1SC(=CC1=N)C1CC(O1)C=O | Cn1sc(C2CC(C=O)O2)cc1=N | false | CCC1CC(C2CC(C)C(C)C2)C1 | N=c1cc(C2CCO2)s[nH]1 | 198.247 | 47.4397 | 0.59497 | 5 | 1 | 23 | 55.08 |
CC12NS(=O)(=O)C(N3CCC13)C2=O | CC12NS(=O)(=O)C(C1=O)N1CCC12 | false | CC1C2C3CCC3C1(C)CC2(C)C | O=C1C2NS(=O)(=O)C1N1CCC21 | 202.235 | 44.3665 | -1.3388 | 4 | 1 | 23 | 66.48 |
N#CC1=C2NCCOCOC1=CS2 | N#Cc1c2csc1NCCOCO2 | false | CCC1C2CCCCCCC1CC2 | c1sc2cc1OCOCCN2 | 196.231 | 48.9707 | 1.39818 | 5 | 1 | 21 | 54.28 |
CCOC1=C2OC3CNC3C2=CS1 | CCOc1scc2c1OC1CNC21 | false | CCCC1CCC2C3CCC3CC12 | c1scc2c1OC1CNC21 | 197.259 | 50.6477 | 1.5521 | 4 | 1 | 24 | 30.49 |
CC1=CS(=O)(=O)NC1C(C)(N)C=C | C=CC(C)(N)C1NS(=O)(=O)C=C1C | false | CCC(C)(C)C1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 202.279 | 52.3899 | 0.0952 | 3 | 2 | 27 | 72.19 |
CC(O)CNCC1(CO1)S(C)(=O)=O | CC(O)CNCC1(S(C)(=O)=O)CO1 | false | CC(C)CCCC1(C(C)(C)C)CC1 | C1CO1 | 209.267 | 48.0773 | -1.2721 | 5 | 2 | 28 | 78.93 |
CCC1OS(=O)(=O)C2NC12CCO | CCC1OS(=O)(=O)C2NC12CCO | true | CCCC12CC1C(C)(C)CC2CC | O=S1(=O)OCC2NC21 | 207.251 | 45.4413 | -0.8245 | 5 | 2 | 26 | 85.54 |
CC=C1NS(=O)(=O)C(CC#C)=CO1 | C#CCC1=COC(=CC)NS1(=O)=O | false | CCCC1CCC(CC)CC1(C)C | C=C1NS(=O)(=O)C=CO1 | 199.231 | 48.4305 | 0.662 | 3 | 1 | 22 | 55.4 |
CC1CC1C1=CS(=O)(=O)C2CC12O | CC1CC1C1=CS(=O)(=O)C2CC12O | true | CC1CC1C1CC(C)(C)C2CC12C | O=S1(=O)C=C(C2CC2)C2CC21 | 200.259 | 47.6286 | 0.4581 | 3 | 1 | 25 | 54.37 |
CC1CN(C(=O)C=CC=O)S1(=O)=O | CC1CN(C(=O)C=CC=O)S1(=O)=O | true | CCCCC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 203.219 | 45.2988 | -0.698 | 4 | 0 | 22 | 71.52 |
O=CC1=CCOC(O1)C1=CSN=N1 | O=CC1=CCOC(c2csnn2)O1 | false | CCC1CCCC(C2CCCC2)C1 | C1=COC(c2csnn2)OC1 | 198.203 | 43.834 | 0.6663 | 6 | 0 | 19 | 61.31 |
CCCCCN1C=CC=C(Cl)C1=N | CCCCCn1cccc(Cl)c1=N | false | CCCCCC1CCCC(C)C1C | N=c1cccc[nH]1 | 198.697 | 54.8217 | 2.81117 | 2 | 1 | 28 | 28.78 |
COC1CC(C)C1S(=O)(=O)NN=C | C=NNS(=O)(=O)C1C(C)CC1OC | false | CCCC(C)(C)C1C(C)CC1CC | C1CCC1 | 206.267 | 49.9705 | -0.0552 | 4 | 1 | 27 | 67.76 |
CN(C)N=CC1=COS(=O)(=O)C1=O | CN(C)N=CC1=COS(=O)(=O)C1=O | true | CC(C)CCC1CCC(C)(C)C1C | O=C1C=COS1(=O)=O | 204.207 | 45.2738 | -0.6957 | 6 | 0 | 21 | 76.04 |
CCC1=C2NC(C=CC2=NS1)C#C | C#CC1C=Cc2nsc(CC)c2N1 | false | CCC1CCC2CCC(CC)C2C1 | C1=Cc2nscc2NC1 | 190.271 | 56.7697 | 2.146 | 3 | 1 | 23 | 24.92 |
NC1=C2C3CC3(NN=C2SN1)C=O | NC1=C2C(=NNC3(C=O)CC23)SN1 | false | CCC12CCC3CCC(C)C3C1C2 | C1=C2C(=NNC3CC23)SN1 | 196.235 | 49.4128 | -0.7176 | 6 | 3 | 21 | 79.51 |
CC12NCCC1C=CC1=C2SN=N1 | CC12NCCC1C=Cc1nnsc12 | false | CC12CCCC1CCC1CCCC12 | C1=CC2CCNC2c2snnc21 | 193.275 | 52.4047 | 1.3896 | 4 | 1 | 24 | 37.81 |
C=CC(C#C)C1CN1C1=CC=NS1 | C#CC(C=C)C1CN1c1ccns1 | false | CCC(CC)C1CC1C1CCCC1 | c1cc(N2CC2)sn1 | 190.271 | 55.768 | 1.7671 | 3 | 0 | 23 | 15.9 |
C1C2CC3C1CC2N3C1=NN=CS1 | c1nnc(N2C3CC4CC3CC42)s1 | false | C1CCC(C2C3CC4CC3CC42)C1 | c1nnc(N2C3CC4CC3CC42)s1 | 193.275 | 50.795 | 1.5252 | 4 | 0 | 24 | 29.02 |
CC=C1CCON1C(=S)NC(N)=S | CC=C1CCON1C(=S)NC(N)=S | true | CCC1CCCC1C(C)CC(C)C | C=C1CCON1 | 217.319 | 58.6841 | 0.6456 | 3 | 2 | 24 | 50.52 |
CCC(CN(O)C(N)=S)C#CCO | CCC(C#CCO)CN(O)C(N)=S | false | CCCCC(CC)CC(C)C(C)C | 202.279 | 53.9207 | -0.0569 | 3 | 3 | 27 | 69.72 | |
CC1(C)CC2C3OCC(C23)S1(=O)=O | CC1(C)CC2C3OCC(C23)S1(=O)=O | true | CC1(C)CC2C3CCC(C32)C1(C)C | O=S1(=O)CCC2C3OCC1C23 | 202.275 | 48.1238 | 0.5969 | 3 | 0 | 27 | 43.37 |
CC1OC1C1=NN=CC2=C1N=NS2 | CC1OC1c1nncc2snnc12 | false | CC1CC1C1CCCC2CCCC21 | c1nnc(C2CO2)c2nnsc12 | 194.219 | 46.293 | 0.9411 | 6 | 0 | 19 | 64.09 |
CC1CCC(=O)C11CCN1C(N)=S | CC1CCC(=O)C12CCN2C(N)=S | false | CC(C)C1CCC12C(C)CCC2C | O=C1CCCC12CCN2 | 198.291 | 54.2444 | 0.6735 | 2 | 1 | 27 | 46.33 |
CC=COC1C(CC=C)CS1(=O)=O | C=CCC1CS(=O)(=O)C1OC=CC | false | CCCCC1C(CCC)CC1(C)C | O=S1(=O)CCC1 | 202.275 | 51.7778 | 1.4834 | 3 | 0 | 27 | 43.37 |
C=NN1C2CNCC(=C)C2S1(=O)=O | C=NN1C2CNCC(=C)C2S1(=O)=O | true | CCC1C2CCCC(C)C2C1(C)C | C=C1CNCC2NS(=O)(=O)C12 | 201.251 | 49.8935 | -0.856 | 4 | 1 | 24 | 61.77 |
CC#CC1CC(O)S(=O)(=O)N1C=C | C=CN1C(C#CC)CC(O)S1(=O)=O | false | CCCC1CC(C)C(C)(C)C1CC | O=S1(=O)CCCN1 | 201.247 | 48.8176 | -0.1243 | 3 | 1 | 24 | 57.61 |
CCC#CC1CNC(=S)N1NC=N | CCC#CC1CNC(=S)N1NC=N | true | CCCCC1CCC(C)C1CCC | S=C1NCCN1 | 196.279 | 56.2141 | 0.07017 | 2 | 3 | 25 | 51.15 |
CC12CC1(CCO)COS(=O)(=O)N2 | CC12CC1(CCO)COS(=O)(=O)N2 | true | CCCC12CCC(C)(C)CC1(C)C2 | O=S1(=O)NC2CC2CO1 | 207.251 | 45.1653 | -0.6178 | 4 | 2 | 26 | 75.63 |
O=CC1(C=O)C2CN1C1=C2SN=C1 | O=CC1(C=O)C2CN1c1cnsc12 | false | CCC1(CC)C2CC1C1CCCC12 | c1nsc2c1N1CC2C1 | 194.215 | 47.06 | 0.1969 | 5 | 0 | 19 | 50.27 |
COCC12CC(O)C(CS1(=O)=O)O2 | COCC12CC(O)C(CS1(=O)=O)O2 | true | CCCC12CC(C)C(CC1(C)C)C2 | O=S1(=O)CC2CCC1O2 | 208.235 | 43.8906 | -1.0927 | 5 | 1 | 25 | 72.83 |
O=CC1(CCC2CC12)C1=NSN=N1 | O=CC1(c2nnsn2)CCC2CC21 | false | CCC1(C2CCCC2)CCC2CC21 | C1CC(c2nnsn2)C2CC12 | 195.247 | 46.277 | 0.7997 | 5 | 0 | 22 | 55.74 |
O=C(CN1SC(=NC1=O)C#C)C#C | C#CC(=O)Cn1sc(C#C)nc1=O | false | CCC(C)CC1CC(CC)CC1C | O=c1ncs[nH]1 | 192.199 | 48.149 | -0.5116 | 5 | 0 | 17 | 51.96 |
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